Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10232. 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 23-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\computaional year 3\exercise 3\cheletropic\product IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,phase=(3,12)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=3,102=12/1,23; 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=100,44=3,71=1,101=3,102=12/23(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=100,44=3,71=1,101=3,102=12/23(-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 -1.03234 1.16915 0. C 0.01885 1.85874 -0.50523 C 1.16445 1.17509 -1.09171 C 1.16445 -0.28476 -1.09171 C 0.01885 -0.96842 -0.50523 C -1.03234 -0.27883 0. H -1.89909 1.67699 0.42182 H 0.03659 2.94849 -0.50539 H 0.03659 -2.05816 -0.50539 H -1.89909 -0.78666 0.42182 C 2.30566 -0.96805 -1.43729 C 2.30566 1.85837 -1.43729 H 2.42205 2.91073 -1.2048 O 3.24232 0.44516 1.2938 S 3.63128 0.44516 -0.07598 O 4.94624 0.44516 -0.6269 H 2.99804 1.53743 -2.20979 H 2.42205 -2.02041 -1.2048 H 2.99804 -0.6471 -2.20979 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 = 100 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 -1.032338 1.169154 0.000000 2 6 0 0.018850 1.858742 -0.505229 3 6 0 1.164448 1.175085 -1.091710 4 6 0 1.164449 -0.284761 -1.091710 5 6 0 0.018850 -0.968418 -0.505229 6 6 0 -1.032338 -0.278830 0.000000 7 1 0 -1.899087 1.676989 0.421821 8 1 0 0.036591 2.948489 -0.505387 9 1 0 0.036591 -2.058165 -0.505388 10 1 0 -1.899087 -0.786665 0.421821 11 6 0 2.305656 -0.968047 -1.437286 12 6 0 2.305656 1.858371 -1.437286 13 1 0 2.422054 2.910734 -1.204804 14 8 0 3.242319 0.445162 1.293803 15 16 0 3.631278 0.445162 -0.075975 16 8 0 4.946245 0.445162 -0.626903 17 1 0 2.998041 1.537428 -2.209786 18 1 0 2.422054 -2.020410 -1.204804 19 1 0 2.998042 -0.647104 -2.209785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851590 2.453108 1.354911 7 H 1.089533 2.137975 3.453684 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474154 3.916947 9 H 3.437094 3.916947 3.474153 2.181926 1.089891 10 H 2.180462 3.396481 3.940112 3.453684 2.137975 11 C 4.216115 3.753525 2.452508 1.374284 2.469456 12 C 3.699056 2.469456 1.374285 2.452507 3.753525 13 H 4.051849 2.715047 2.146355 3.435920 4.616559 14 O 4.524465 3.952907 3.246692 3.246691 3.952907 15 S 4.720090 3.902833 2.765819 2.765818 3.902833 16 O 6.054802 5.127595 3.879539 3.879538 5.127595 17 H 4.611153 3.447367 2.177946 2.816474 4.249748 18 H 4.853627 4.616559 3.435921 2.146355 2.715047 19 H 4.942257 4.249748 2.816475 2.177946 3.447367 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089533 2.463654 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621293 2.684296 4.600983 12 C 4.216115 4.600983 2.684297 4.621292 5.303995 13 H 4.853627 4.779152 2.486170 5.556039 5.915144 14 O 4.524465 5.358340 4.447519 4.447519 5.358340 15 S 4.720090 5.687718 4.401456 4.401456 5.687718 16 O 6.054802 7.033903 5.512360 5.512360 7.033903 17 H 4.942257 5.561178 3.696790 4.960186 6.025664 18 H 4.051849 5.915144 5.556040 2.486170 4.779152 19 H 4.611154 6.025664 4.960187 3.696790 5.561178 11 12 13 14 15 11 C 0.000000 12 C 2.826418 0.000000 13 H 3.887485 1.084004 0.000000 14 O 3.214552 3.214552 3.604846 0.000000 15 S 2.368037 2.368037 2.969095 1.423931 0.000000 16 O 3.102675 3.102675 3.575550 2.567582 1.425714 17 H 2.711744 1.085890 1.796585 3.678023 2.479351 18 H 1.084004 3.887485 4.931144 3.604846 2.969095 19 H 1.085890 2.711744 3.741652 3.678022 2.479350 16 17 18 19 16 O 0.000000 17 H 2.737529 0.000000 18 H 3.575550 3.741652 0.000000 19 H 2.737527 2.184532 1.796585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.0052772 0.7011202 0.6546368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116647795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173703838E-02 A.U. after 19 cycles NFock= 18 Conv=0.86D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.77D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412626 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643899 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659638 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672865 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 C 0.000000 12 C 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412626 12 C -0.412626 13 H 0.165884 14 O -0.643899 15 S 1.340362 16 O -0.672865 17 H 0.175703 18 H 0.165884 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071039 12 C -0.071039 14 O -0.643899 15 S 1.340362 16 O -0.672865 APT charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412626 12 C -0.412626 13 H 0.165884 14 O -0.643899 15 S 1.340362 16 O -0.672865 17 H 0.175703 18 H 0.165884 19 H 0.175703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071039 12 C -0.071039 14 O -0.643899 15 S 1.340362 16 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116647795D+02 E-N=-6.035222515558D+02 KE=-3.434124985080D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 0.000 83.333 -27.282 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001265 0.000002814 -0.000000498 2 6 -0.000002445 0.000000313 0.000002292 3 6 0.000007024 0.000005629 -0.000002986 4 6 0.000005647 -0.000005436 -0.000002625 5 6 -0.000002119 -0.000000191 0.000002109 6 6 0.000001356 -0.000002852 -0.000000555 7 1 -0.000000283 0.000000153 0.000000088 8 1 -0.000000076 0.000000085 -0.000000111 9 1 -0.000000094 -0.000000062 -0.000000064 10 1 -0.000000283 -0.000000156 0.000000079 11 6 -0.000009306 -0.000000022 -0.000004486 12 6 -0.000009923 -0.000000286 -0.000004378 13 1 0.000000520 -0.000000221 0.000000558 14 8 0.000000021 0.000000003 0.000000948 15 16 0.000006047 0.000000055 0.000005655 16 8 0.000000538 0.000000000 -0.000000017 17 1 0.000000793 -0.000000141 0.000001771 18 1 0.000000511 0.000000176 0.000000549 19 1 0.000000808 0.000000139 0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009923 RMS 0.000002966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 3 12 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896774 0.722806 0.426033 2 6 0 -1.843978 1.412901 -0.080261 3 6 0 -0.701731 0.727125 -0.663484 4 6 0 -0.701730 -0.727125 -0.663484 5 6 0 -1.843978 -1.412901 -0.080261 6 6 0 -2.896774 -0.722806 0.426033 7 1 0 -3.762676 1.232234 0.847598 8 1 0 -1.826514 2.502516 -0.080269 9 1 0 -1.826514 -2.502516 -0.080270 10 1 0 -3.762676 -1.232234 0.847598 11 6 0 0.453932 -1.404519 -0.998331 12 6 0 0.453933 1.404519 -0.998331 13 1 0 0.572225 2.455238 -0.758562 14 8 0 1.379331 0.000000 1.716063 15 16 0 1.758993 0.000000 0.341453 16 8 0 3.080202 0.000000 -0.198872 17 1 0 1.125754 1.095233 -1.794438 18 1 0 0.572225 -2.455238 -0.758562 19 1 0 1.125755 -1.095233 -1.794437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356814 0.000000 3 C 2.450567 1.454362 0.000000 4 C 2.847379 2.494913 1.454249 0.000000 5 C 2.434329 2.825803 2.494912 1.454362 0.000000 6 C 1.445613 2.434329 2.847378 2.450568 1.356814 7 H 1.089505 2.138917 3.450781 3.935968 3.396920 8 H 2.137561 1.089755 2.181122 3.469273 3.915456 9 H 3.435768 3.915456 3.469273 2.181122 1.089755 10 H 2.179377 3.396920 3.935968 3.450782 2.138917 11 C 4.216819 3.749814 2.447771 1.380776 2.474533 12 C 3.704157 2.474533 1.380776 2.447771 3.749814 13 H 4.054447 2.717461 2.149041 3.429203 4.610925 14 O 4.524566 3.951303 3.243728 3.243727 3.951303 15 S 4.712300 3.893011 2.755679 2.755678 3.893011 16 O 6.052867 5.124247 3.879122 3.879121 5.124247 17 H 4.609764 3.443636 2.180427 2.817755 4.248347 18 H 4.851513 4.610925 3.429203 2.149041 2.717461 19 H 4.941305 4.248347 2.817755 2.180427 3.443636 6 7 8 9 10 6 C 0.000000 7 H 2.179377 0.000000 8 H 3.435768 2.494650 0.000000 9 H 2.137561 4.307902 5.005032 0.000000 10 H 1.089505 2.464468 4.307902 2.494651 0.000000 11 C 3.704157 5.304688 4.616080 2.692372 4.606184 12 C 4.216819 4.606184 2.692373 4.616080 5.304688 13 H 4.851513 4.781930 2.493243 5.549176 5.913423 14 O 4.524566 5.358440 4.445991 4.445992 5.358440 15 S 4.712300 5.680089 4.392755 4.392755 5.680089 16 O 6.052867 7.031250 5.509311 5.509311 7.031250 17 H 4.941305 5.558406 3.692521 4.959642 6.024467 18 H 4.054447 5.913423 5.549176 2.493243 4.781930 19 H 4.609765 6.024468 4.959643 3.692520 5.558406 11 12 13 14 15 11 C 0.000000 12 C 2.809038 0.000000 13 H 3.869006 1.084201 0.000000 14 O 3.193270 3.193270 3.578182 0.000000 15 S 2.338991 2.338991 2.940518 1.426078 0.000000 16 O 3.083683 3.083683 3.554068 2.561238 1.427426 17 H 2.708115 1.086641 1.796955 3.686116 2.482449 18 H 1.084201 3.869006 4.910476 3.578182 2.940518 19 H 1.086641 2.708115 3.739689 3.686115 2.482448 16 17 18 19 16 O 0.000000 17 H 2.750496 0.000000 18 H 3.554068 3.739689 0.000000 19 H 2.750495 2.190465 1.796955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207331 0.7029739 0.6560898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0025764214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -3.522370 -0.841235 0.805813 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370022170301E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-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 -0.000229815 -0.000524472 -0.000003349 2 6 0.000520628 -0.000139124 -0.000490797 3 6 -0.001040818 -0.000966662 0.000635407 4 6 -0.001042189 0.000966847 0.000635768 5 6 0.000520953 0.000139245 -0.000490981 6 6 -0.000229719 0.000524437 -0.000003407 7 1 0.000014688 0.000004790 -0.000004397 8 1 0.000018153 -0.000016558 -0.000015648 9 1 0.000018135 0.000016582 -0.000015600 10 1 0.000014686 -0.000004794 -0.000004405 11 6 0.003544887 0.002003906 0.002769636 12 6 0.003544270 -0.002004211 0.002769739 13 1 0.000221850 -0.000202934 0.000294999 14 8 0.000315690 -0.000000007 -0.001237653 15 16 -0.005021817 0.000000080 -0.005389005 16 8 -0.000666172 -0.000000008 0.000507095 17 1 -0.000362630 0.000212055 -0.000126145 18 1 0.000221841 0.000202893 0.000294985 19 1 -0.000362619 -0.000212062 -0.000126241 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389005 RMS 0.001404270 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 = 0.000004810 at pt 43 Maximum DWI gradient std dev = 0.055055265 at pt 41 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897387 0.721191 0.425864 2 6 0 -1.842512 1.412146 -0.081965 3 6 0 -0.704695 0.723809 -0.661235 4 6 0 -0.704695 -0.723809 -0.661235 5 6 0 -1.842511 -1.412146 -0.081965 6 6 0 -2.897387 -0.721191 0.425864 7 1 0 -3.762018 1.232681 0.847426 8 1 0 -1.825536 2.501596 -0.081220 9 1 0 -1.825536 -2.501596 -0.081221 10 1 0 -3.762018 -1.232681 0.847425 11 6 0 0.467047 -1.395684 -0.986123 12 6 0 0.467047 1.395684 -0.986124 13 1 0 0.584119 2.445667 -0.741889 14 8 0 1.380360 0.000000 1.712308 15 16 0 1.751048 0.000000 0.332925 16 8 0 3.078200 0.000000 -0.197267 17 1 0 1.114949 1.100666 -1.807481 18 1 0 0.584119 -2.445667 -0.741889 19 1 0 1.114949 -1.100666 -1.807481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359439 0.000000 3 C 2.447385 1.450513 0.000000 4 C 2.842132 2.488471 1.447619 0.000000 5 C 2.433471 2.824293 2.488471 1.450513 0.000000 6 C 1.442381 2.433471 2.842131 2.447385 1.359439 7 H 1.089460 2.140206 3.447062 3.930794 3.397556 8 H 2.139122 1.089582 2.180190 3.463516 3.913779 9 H 3.433999 3.913779 3.463516 2.180190 1.089582 10 H 2.177823 3.397556 3.930794 3.447062 2.140206 11 C 4.218328 3.746395 2.443519 1.389225 2.480290 12 C 3.710535 2.480290 1.389225 2.443518 3.746395 13 H 4.056889 2.718860 2.152287 3.422445 4.605080 14 O 4.524840 3.949744 3.241151 3.241151 3.949743 15 S 4.704966 3.883293 2.746439 2.746439 3.883293 16 O 6.051120 5.120630 3.879363 3.879363 5.120630 17 H 4.607676 3.438168 2.183347 2.820229 4.247141 18 H 4.849074 4.605080 3.422445 2.152287 2.718860 19 H 4.940226 4.247141 2.820229 2.183347 3.438168 6 7 8 9 10 6 C 0.000000 7 H 2.177823 0.000000 8 H 3.433999 2.494492 0.000000 9 H 2.139122 4.307803 5.003191 0.000000 10 H 1.089460 2.465362 4.307803 2.494492 0.000000 11 C 3.710535 5.306147 4.611245 2.701450 4.612317 12 C 4.218327 4.612317 2.701450 4.611245 5.306147 13 H 4.849074 4.783948 2.499210 5.542412 5.911436 14 O 4.524840 5.358319 4.444378 4.444378 5.358319 15 S 4.704966 5.672576 4.384228 4.384228 5.672575 16 O 6.051120 7.028475 5.506185 5.506185 7.028475 17 H 4.940226 5.554347 3.686331 4.960113 6.023109 18 H 4.056889 5.911436 5.542412 2.499210 4.783948 19 H 4.607676 6.023109 4.960113 3.686331 5.554347 11 12 13 14 15 11 C 0.000000 12 C 2.791367 0.000000 13 H 3.850887 1.084353 0.000000 14 O 3.172318 3.172319 3.555048 0.000000 15 S 2.310082 2.310082 2.915174 1.428323 0.000000 16 O 3.064040 3.064040 3.535299 2.555218 1.429138 17 H 2.706689 1.086941 1.796190 3.697407 2.489463 18 H 1.084353 3.850887 4.891334 3.555048 2.915174 19 H 1.086941 2.706689 3.740821 3.697407 2.489463 16 17 18 19 16 O 0.000000 17 H 2.767418 0.000000 18 H 3.535299 3.740821 0.000000 19 H 2.767418 2.201331 1.796190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360051 0.7046812 0.6575014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2769995119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000057 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263640331548E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484363 -0.001129309 -0.000036308 2 6 0.001056896 -0.000385369 -0.001119593 3 6 -0.002107752 -0.001975790 0.001447436 4 6 -0.002107801 0.001975808 0.001447436 5 6 0.001056885 0.000385357 -0.001119586 6 6 -0.000484371 0.001129302 -0.000036307 7 1 0.000035981 0.000017575 -0.000004046 8 1 0.000045927 -0.000042682 -0.000039186 9 1 0.000045926 0.000042681 -0.000039184 10 1 0.000035982 -0.000017575 -0.000004046 11 6 0.007996789 0.004961718 0.006700610 12 6 0.007996769 -0.004961717 0.006700625 13 1 0.000536506 -0.000453502 0.000725887 14 8 0.000749003 0.000000000 -0.002867205 15 16 -0.011912545 0.000000003 -0.012763869 16 8 -0.001569469 0.000000000 0.001176713 17 1 -0.000713429 0.000392520 -0.000447638 18 1 0.000536508 0.000453502 0.000725888 19 1 -0.000713441 -0.000392522 -0.000447628 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763869 RMS 0.003290367 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 = 0.000005562 at pt 69 Maximum DWI gradient std dev = 0.025489845 at pt 21 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # 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 -2.898147 0.719312 0.425758 2 6 0 -1.840866 1.411414 -0.083868 3 6 0 -0.708098 0.720449 -0.658742 4 6 0 -0.708098 -0.720449 -0.658742 5 6 0 -1.840866 -1.411414 -0.083868 6 6 0 -2.898147 -0.719312 0.425758 7 1 0 -3.761262 1.233146 0.847432 8 1 0 -1.824590 2.500686 -0.082002 9 1 0 -1.824590 -2.500686 -0.082002 10 1 0 -3.761262 -1.233147 0.847432 11 6 0 0.480589 -1.386920 -0.974158 12 6 0 0.480589 1.386920 -0.974158 13 1 0 0.595013 2.436635 -0.726796 14 8 0 1.381318 0.000000 1.708627 15 16 0 1.743283 0.000000 0.324601 16 8 0 3.076159 0.000000 -0.195758 17 1 0 1.102868 1.107447 -1.820752 18 1 0 0.595013 -2.436635 -0.726796 19 1 0 1.102868 -1.107447 -1.820752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362559 0.000000 3 C 2.443862 1.446056 0.000000 4 C 2.836436 2.481630 1.440898 0.000000 5 C 2.432603 2.822828 2.481630 1.446056 0.000000 6 C 1.438625 2.432603 2.836436 2.443862 1.362559 7 H 1.089404 2.141733 3.442852 3.925163 3.398373 8 H 2.140943 1.089395 2.179089 3.457585 3.912135 9 H 3.432016 3.912135 3.457585 2.179089 1.089395 10 H 2.175976 3.398373 3.925163 3.442852 2.141733 11 C 4.220407 3.743320 2.439973 1.398802 2.486438 12 C 3.717704 2.486438 1.398802 2.439973 3.743320 13 H 4.059525 2.719915 2.155927 3.416124 4.599385 14 O 4.525150 3.948113 3.238695 3.238694 3.948113 15 S 4.697927 3.873637 2.737751 2.737751 3.873637 16 O 6.049465 5.116810 3.879949 3.879949 5.116810 17 H 4.604952 3.431434 2.186237 2.823308 4.245821 18 H 4.846705 4.599385 3.416124 2.155927 2.719915 19 H 4.938824 4.245822 2.823308 2.186237 3.431434 6 7 8 9 10 6 C 0.000000 7 H 2.175976 0.000000 8 H 3.432016 2.494234 0.000000 9 H 2.140943 4.307674 5.001372 0.000000 10 H 1.089404 2.466293 4.307674 2.494234 0.000000 11 C 3.717704 5.308129 4.606872 2.711138 4.618997 12 C 4.220407 4.618997 2.711138 4.606872 5.308129 13 H 4.846705 4.785782 2.504863 5.536007 5.909536 14 O 4.525150 5.358026 4.442705 4.442705 5.358025 15 S 4.697927 5.665158 4.375897 4.375897 5.665158 16 O 6.049465 7.025612 5.503064 5.503064 7.025612 17 H 4.938824 5.549304 3.678910 4.961037 6.021407 18 H 4.059525 5.909536 5.536007 2.504863 4.785782 19 H 4.604952 6.021407 4.961037 3.678910 5.549304 11 12 13 14 15 11 C 0.000000 12 C 2.773839 0.000000 13 H 3.833256 1.084519 0.000000 14 O 3.151539 3.151539 3.533659 0.000000 15 S 2.281385 2.281385 2.891565 1.430576 0.000000 16 O 3.044082 3.044082 3.517851 2.549347 1.430850 17 H 2.706624 1.087225 1.794825 3.709514 2.497821 18 H 1.084519 3.833256 4.873269 3.533659 2.891565 19 H 1.087225 2.706625 3.743684 3.709514 2.497821 16 17 18 19 16 O 0.000000 17 H 2.785843 0.000000 18 H 3.517851 3.743684 0.000000 19 H 2.785843 2.214893 1.794825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511261 0.7063148 0.6588665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5413594628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610432394126E-03 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842766 -0.001954720 -0.000063509 2 6 0.001728363 -0.000671271 -0.001964017 3 6 -0.003433895 -0.003028518 0.002538277 4 6 -0.003433913 0.003028522 0.002538275 5 6 0.001728356 0.000671265 -0.001964013 6 6 -0.000842775 0.001954713 -0.000063505 7 1 0.000066518 0.000036104 0.000006925 8 1 0.000077709 -0.000073186 -0.000057480 9 1 0.000077710 0.000073184 -0.000057479 10 1 0.000066518 -0.000036104 0.000006925 11 6 0.013393130 0.008526456 0.011342457 12 6 0.013393139 -0.008526446 0.011342459 13 1 0.000859478 -0.000735512 0.001165337 14 8 0.001179246 0.000000004 -0.004803867 15 16 -0.019849438 -0.000000010 -0.021293102 16 8 -0.002719553 0.000000004 0.001877783 17 1 -0.001153652 0.000664495 -0.000858402 18 1 0.000859479 0.000735511 0.001165341 19 1 -0.001153653 -0.000664492 -0.000858405 ------------------------------------------------------------------- Cartesian Forces: Max 0.021293102 RMS 0.005514018 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010990992 at pt 15 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # 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 -2.899014 0.717272 0.425679 2 6 0 -1.839121 1.410717 -0.085923 3 6 0 -0.711633 0.717342 -0.656049 4 6 0 -0.711633 -0.717342 -0.656049 5 6 0 -1.839121 -1.410717 -0.085923 6 6 0 -2.899014 -0.717272 0.425679 7 1 0 -3.760424 1.233643 0.847586 8 1 0 -1.823686 2.499811 -0.082649 9 1 0 -1.823686 -2.499811 -0.082649 10 1 0 -3.760424 -1.233644 0.847586 11 6 0 0.494348 -1.378117 -0.962297 12 6 0 0.494348 1.378117 -0.962297 13 1 0 0.605345 2.427889 -0.712688 14 8 0 1.382190 0.000000 1.704902 15 16 0 1.735628 0.000000 0.316380 16 8 0 3.074022 0.000000 -0.194349 17 1 0 1.090058 1.115171 -1.833476 18 1 0 0.605345 -2.427889 -0.712688 19 1 0 1.090059 -1.115171 -1.833476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366008 0.000000 3 C 2.440240 1.441194 0.000000 4 C 2.830705 2.474855 1.434685 0.000000 5 C 2.431758 2.821434 2.474855 1.441194 0.000000 6 C 1.434543 2.431758 2.830705 2.440240 1.366008 7 H 1.089345 2.143408 3.438402 3.919488 3.399336 8 H 2.142936 1.089208 2.177762 3.451888 3.910560 9 H 3.429920 3.910560 3.451888 2.177762 1.089208 10 H 2.173960 3.399336 3.919488 3.438402 2.143408 11 C 4.222800 3.740415 2.437032 1.408830 2.492824 12 C 3.725332 2.492824 1.408830 2.437032 3.740415 13 H 4.062342 2.720824 2.159539 3.410296 4.593816 14 O 4.525439 3.946393 3.236165 3.236165 3.946393 15 S 4.691091 3.864039 2.729338 2.729338 3.864039 16 O 6.047815 5.112812 3.880583 3.880583 5.112812 17 H 4.601609 3.423650 2.188766 2.826753 4.244307 18 H 4.844424 4.593816 3.410296 2.159539 2.720824 19 H 4.937036 4.244307 2.826753 2.188766 3.423650 6 7 8 9 10 6 C 0.000000 7 H 2.173960 0.000000 8 H 3.429920 2.493886 0.000000 9 H 2.142936 4.307548 4.999623 0.000000 10 H 1.089345 2.467287 4.307548 2.493886 0.000000 11 C 3.725332 5.310372 4.602759 2.721261 4.625974 12 C 4.222800 4.625974 2.721261 4.602759 5.310372 13 H 4.844424 4.787548 2.510441 5.529862 5.907725 14 O 4.525439 5.357550 4.440950 4.440950 5.357550 15 S 4.691091 5.657795 4.367722 4.367722 5.657795 16 O 6.047815 7.022617 5.499916 5.499916 7.022617 17 H 4.937036 5.543402 3.670495 4.962197 6.019319 18 H 4.062342 5.907725 5.529862 2.510441 4.787548 19 H 4.601609 6.019319 4.962197 3.670495 5.543402 11 12 13 14 15 11 C 0.000000 12 C 2.756233 0.000000 13 H 3.815796 1.084733 0.000000 14 O 3.130721 3.130721 3.513242 0.000000 15 S 2.252775 2.252775 2.869000 1.432799 0.000000 16 O 3.023849 3.023849 3.501097 2.543511 1.432530 17 H 2.707454 1.087642 1.792858 3.721433 2.506441 18 H 1.084733 3.815796 4.855777 3.513242 2.869000 19 H 1.087642 2.707454 3.747584 3.721433 2.506441 16 17 18 19 16 O 0.000000 17 H 2.804720 0.000000 18 H 3.501097 3.747584 0.000000 19 H 2.804720 2.230341 1.792858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662467 0.7079196 0.6602022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8031142539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246390625807E-02 A.U. after 15 cycles NFock= 14 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=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001249883 -0.002830997 -0.000104878 2 6 0.002408644 -0.000908373 -0.002886020 3 6 -0.004654575 -0.003723415 0.003772270 4 6 -0.004654587 0.003723414 0.003772269 5 6 0.002408639 0.000908365 -0.002886019 6 6 -0.001249886 0.002830993 -0.000104874 7 1 0.000101009 0.000058311 0.000024724 8 1 0.000104438 -0.000098890 -0.000068599 9 1 0.000104439 0.000098891 -0.000068598 10 1 0.000101007 -0.000058312 0.000024725 11 6 0.018854468 0.012193668 0.016053950 12 6 0.018854477 -0.012193660 0.016053949 13 1 0.001175321 -0.001011989 0.001578677 14 8 0.001501853 0.000000000 -0.006936186 15 16 -0.027736651 0.000000001 -0.029879806 16 8 -0.004041835 0.000000001 0.002482302 17 1 -0.001601099 0.000976733 -0.001203280 18 1 0.001175321 0.001011991 0.001578675 19 1 -0.001601102 -0.000976734 -0.001203279 ------------------------------------------------------------------- Cartesian Forces: Max 0.029879806 RMS 0.007754129 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007490045 at pt 12 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # 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 -2.899944 0.715174 0.425587 2 6 0 -1.837363 1.410074 -0.088073 3 6 0 -0.715013 0.714708 -0.653194 4 6 0 -0.715013 -0.714708 -0.653194 5 6 0 -1.837363 -1.410074 -0.088073 6 6 0 -2.899944 -0.715175 0.425587 7 1 0 -3.759524 1.234185 0.847846 8 1 0 -1.822844 2.498998 -0.083198 9 1 0 -1.822844 -2.498998 -0.083198 10 1 0 -3.759524 -1.234185 0.847846 11 6 0 0.508143 -1.369174 -0.950399 12 6 0 0.508143 1.369174 -0.950399 13 1 0 0.615532 2.419208 -0.699010 14 8 0 1.382966 0.000000 1.701017 15 16 0 1.728014 0.000000 0.308156 16 8 0 3.071735 0.000000 -0.193031 17 1 0 1.077020 1.123483 -1.845021 18 1 0 0.615533 -2.419208 -0.699010 19 1 0 1.077020 -1.123483 -1.845021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369602 0.000000 3 C 2.436738 1.436164 0.000000 4 C 2.825288 2.468548 1.429415 0.000000 5 C 2.430968 2.820147 2.468548 1.436164 0.000000 6 C 1.430349 2.430968 2.825288 2.436738 1.369602 7 H 1.089290 2.145131 3.433952 3.914122 3.400404 8 H 2.145002 1.089032 2.176207 3.446751 3.909102 9 H 3.427815 3.909102 3.446751 2.176207 1.089032 10 H 2.171908 3.400404 3.914122 3.433952 2.145131 11 C 4.225270 3.737543 2.434544 1.418721 2.499336 12 C 3.733110 2.499336 1.418721 2.434544 3.737543 13 H 4.065344 2.721818 2.162816 3.404979 4.588392 14 O 4.525651 3.944575 3.233362 3.233362 3.944575 15 S 4.684363 3.854506 2.720915 2.720915 3.854506 16 O 6.046083 5.108676 3.880982 3.880982 5.108676 17 H 4.597675 3.415059 2.190646 2.830331 4.242570 18 H 4.842277 4.588392 3.404979 2.162816 2.721818 19 H 4.934831 4.242570 2.830331 2.190646 3.415059 6 7 8 9 10 6 C 0.000000 7 H 2.171908 0.000000 8 H 3.427815 2.493457 0.000000 9 H 2.145002 4.307462 4.997997 0.000000 10 H 1.089290 2.468369 4.307462 2.493457 0.000000 11 C 3.733110 5.312641 4.598728 2.731673 4.633022 12 C 4.225270 4.633022 2.731673 4.598728 5.312641 13 H 4.842277 4.789381 2.516202 5.523917 5.906028 14 O 4.525651 5.356895 4.439103 4.439103 5.356895 15 S 4.684363 5.650447 4.359672 4.359672 5.650447 16 O 6.046083 7.019455 5.496723 5.496723 7.019455 17 H 4.934831 5.536781 3.661321 4.963426 6.016834 18 H 4.065344 5.906028 5.523917 2.516202 4.789381 19 H 4.597675 6.016834 4.963426 3.661321 5.536781 11 12 13 14 15 11 C 0.000000 12 C 2.738349 0.000000 13 H 3.798233 1.085034 0.000000 14 O 3.109656 3.109656 3.493086 0.000000 15 S 2.224114 2.224114 2.846852 1.434963 0.000000 16 O 3.003373 3.003373 3.484468 2.537589 1.434146 17 H 2.708747 1.088271 1.790312 3.732318 2.514394 18 H 1.085034 3.798233 4.838417 3.493086 2.846852 19 H 1.088271 2.708747 3.751929 3.732318 2.514394 16 17 18 19 16 O 0.000000 17 H 2.823150 0.000000 18 H 3.484468 3.751929 0.000000 19 H 2.823150 2.246965 1.790312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815233 0.7095381 0.6615249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0690696870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651295345597E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-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 -0.001613565 -0.003529880 -0.000191093 2 6 0.002924337 -0.001034048 -0.003702962 3 6 -0.005338038 -0.003810201 0.004953797 4 6 -0.005338050 0.003810205 0.004953794 5 6 0.002924332 0.001034049 -0.003702955 6 6 -0.001613577 0.003529871 -0.000191088 7 1 0.000132618 0.000081126 0.000043218 8 1 0.000119185 -0.000112748 -0.000074220 9 1 0.000119186 0.000112745 -0.000074219 10 1 0.000132620 -0.000081125 0.000043217 11 6 0.023428862 0.015507074 0.020254715 12 6 0.023428871 -0.015507065 0.020254718 13 1 0.001470606 -0.001259648 0.001947053 14 8 0.001650956 0.000000007 -0.009112699 15 16 -0.034577682 -0.000000020 -0.037524350 16 8 -0.005418883 0.000000007 0.002905871 17 1 -0.001951195 0.001255515 -0.001364926 18 1 0.001470608 0.001259647 0.001947058 19 1 -0.001951194 -0.001255510 -0.001364930 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524350 RMS 0.009704583 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919643 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # 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 -2.900900 0.713111 0.425450 2 6 0 -1.835667 1.409503 -0.090268 3 6 0 -0.718031 0.712632 -0.650201 4 6 0 -0.718031 -0.712632 -0.650201 5 6 0 -1.835667 -1.409503 -0.090268 6 6 0 -2.900900 -0.713111 0.425449 7 1 0 -3.758587 1.234774 0.848172 8 1 0 -1.822085 2.498272 -0.083685 9 1 0 -1.822085 -2.498272 -0.083685 10 1 0 -3.758587 -1.234774 0.848171 11 6 0 0.521834 -1.360043 -0.938372 12 6 0 0.521834 1.360043 -0.938372 13 1 0 0.625875 2.410446 -0.685352 14 8 0 1.383639 0.000000 1.696885 15 16 0 1.720395 0.000000 0.299855 16 8 0 3.069264 0.000000 -0.191796 17 1 0 1.064205 1.132079 -1.854921 18 1 0 0.625875 -2.410446 -0.685352 19 1 0 1.064205 -1.132079 -1.854921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373189 0.000000 3 C 2.433504 1.431176 0.000000 4 C 2.820405 2.462944 1.425263 0.000000 5 C 2.430263 2.819006 2.462944 1.431176 0.000000 6 C 1.426222 2.430263 2.820405 2.433504 1.373189 7 H 1.089245 2.146817 3.429684 3.909283 3.401543 8 H 2.147058 1.088873 2.174486 3.442351 3.907804 9 H 3.425790 3.907804 3.442351 2.174486 1.088873 10 H 2.169926 3.401543 3.909283 3.429684 2.146817 11 C 4.227657 3.734632 2.432342 1.428093 2.505900 12 C 3.740807 2.505900 1.428093 2.432342 3.734632 13 H 4.068534 2.723086 2.165616 3.400137 4.583156 14 O 4.525743 3.942657 3.230120 3.230120 3.942657 15 S 4.677677 3.845058 2.712263 2.712263 3.845058 16 O 6.044202 5.104444 3.880926 3.880926 5.104444 17 H 4.593221 3.405909 2.191723 2.833844 4.240624 18 H 4.840313 4.583157 3.400137 2.165616 2.723086 19 H 4.932228 4.240624 2.833844 2.191723 3.405909 6 7 8 9 10 6 C 0.000000 7 H 2.169926 0.000000 8 H 3.425790 2.492955 0.000000 9 H 2.147058 4.307439 4.996544 0.000000 10 H 1.089245 2.469548 4.307439 2.492955 0.000000 11 C 3.740807 5.314774 4.594676 2.742264 4.639982 12 C 4.227657 4.639982 2.742264 4.594675 5.314774 13 H 4.840313 4.791389 2.522345 5.518154 5.904476 14 O 4.525743 5.356069 4.437168 4.437168 5.356069 15 S 4.677677 5.643099 4.351739 4.351739 5.643099 16 O 6.044202 7.016107 5.493482 5.493482 7.016107 17 H 4.932228 5.529609 3.651634 4.964614 6.013986 18 H 4.068534 5.904476 5.518154 2.522345 4.791389 19 H 4.593221 6.013986 4.964614 3.651634 5.529609 11 12 13 14 15 11 C 0.000000 12 C 2.720087 0.000000 13 H 3.780401 1.085444 0.000000 14 O 3.088204 3.088204 3.472681 0.000000 15 S 2.195329 2.195330 2.824687 1.437045 0.000000 16 O 2.982699 2.982699 3.467564 2.531492 1.435677 17 H 2.710148 1.089127 1.787246 3.741520 2.520962 18 H 1.085444 3.780401 4.820892 3.472681 2.824687 19 H 1.089127 2.710148 3.756262 3.741520 2.520962 16 17 18 19 16 O 0.000000 17 H 2.840396 0.000000 18 H 3.467564 3.756262 0.000000 19 H 2.840396 2.264157 1.787246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970750 0.7112007 0.6628463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3441386075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113507586872E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001875341 -0.003932411 -0.000336915 2 6 0.003193711 -0.001030086 -0.004306154 3 6 -0.005337224 -0.003364254 0.005966993 4 6 -0.005337232 0.003364256 0.005966991 5 6 0.003193705 0.001030082 -0.004306150 6 6 -0.001875346 0.003932406 -0.000336912 7 1 0.000156602 0.000101698 0.000057231 8 1 0.000120065 -0.000113037 -0.000077606 9 1 0.000120065 0.000113038 -0.000077605 10 1 0.000156601 -0.000101698 0.000057232 11 6 0.026660467 0.018194890 0.023647504 12 6 0.026660474 -0.018194881 0.023647505 13 1 0.001733182 -0.001465413 0.002262642 14 8 0.001614108 0.000000004 -0.011201932 15 16 -0.039881417 -0.000000011 -0.043710554 16 8 -0.006741521 0.000000004 0.003124255 17 1 -0.002147039 0.001457009 -0.001319584 18 1 0.001733182 0.001465415 0.002262642 19 1 -0.002147041 -0.001457009 -0.001319583 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710554 RMS 0.011217751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699543 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # 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 -2.901855 0.711143 0.425242 2 6 0 -1.834075 1.409023 -0.092469 3 6 0 -0.720572 0.711099 -0.647080 4 6 0 -0.720572 -0.711099 -0.647080 5 6 0 -1.834075 -1.409023 -0.092469 6 6 0 -2.901855 -0.711143 0.425242 7 1 0 -3.757635 1.235408 0.848523 8 1 0 -1.821431 2.497652 -0.084143 9 1 0 -1.821431 -2.497652 -0.084143 10 1 0 -3.757635 -1.235408 0.848523 11 6 0 0.535324 -1.350728 -0.926171 12 6 0 0.535324 1.350728 -0.926172 13 1 0 0.636536 2.401534 -0.671460 14 8 0 1.384197 0.000000 1.692452 15 16 0 1.712754 0.000000 0.291439 16 8 0 3.066589 0.000000 -0.190648 17 1 0 1.051985 1.140733 -1.862900 18 1 0 0.636536 -2.401534 -0.671460 19 1 0 1.051986 -1.140733 -1.862900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376668 0.000000 3 C 2.430611 1.426387 0.000000 4 C 2.816140 2.458129 1.422198 0.000000 5 C 2.429668 2.818047 2.458129 1.426387 0.000000 6 C 1.422286 2.429668 2.816139 2.430611 1.376668 7 H 1.089210 2.148416 3.425708 3.905057 3.402729 8 H 2.149047 1.088734 2.172686 3.438731 3.906705 9 H 3.423910 3.906705 3.438731 2.172686 1.088734 10 H 2.168084 3.402729 3.905057 3.425708 2.148416 11 C 4.229874 3.731667 2.430288 1.436765 2.512471 12 C 3.748278 2.512471 1.436765 2.430288 3.731667 13 H 4.071902 2.724743 2.167927 3.395706 4.578154 14 O 4.525681 3.940629 3.226317 3.226317 3.940629 15 S 4.671001 3.835718 2.703249 2.703249 3.835718 16 O 6.042133 5.100147 3.880281 3.880281 5.100147 17 H 4.588355 3.396432 2.191977 2.837157 4.238517 18 H 4.838566 4.578154 3.395706 2.167927 2.724743 19 H 4.929290 4.238517 2.837157 2.191977 3.396432 6 7 8 9 10 6 C 0.000000 7 H 2.168084 0.000000 8 H 3.423910 2.492391 0.000000 9 H 2.149047 4.307492 4.995305 0.000000 10 H 1.089210 2.470815 4.307492 2.492391 0.000000 11 C 3.748278 5.316685 4.590571 2.752952 4.646756 12 C 4.229874 4.646756 2.752952 4.590571 5.316685 13 H 4.838566 4.793635 2.528989 5.512583 5.903086 14 O 4.525681 5.355080 4.435156 4.435156 5.355080 15 S 4.671001 5.635755 4.343938 4.343938 5.635755 16 O 6.042133 7.012571 5.490206 5.490206 7.012571 17 H 4.929290 5.522067 3.641666 4.965718 6.010849 18 H 4.071902 5.903086 5.512583 2.528989 4.793635 19 H 4.588355 6.010849 4.965718 3.641666 5.522067 11 12 13 14 15 11 C 0.000000 12 C 2.701456 0.000000 13 H 3.762259 1.085962 0.000000 14 O 3.066307 3.066307 3.451730 0.000000 15 S 2.166422 2.166422 2.802282 1.439023 0.000000 16 O 2.961885 2.961885 3.450174 2.525175 1.437107 17 H 2.711417 1.090182 1.783745 3.748622 2.525681 18 H 1.085962 3.762259 4.803067 3.451730 2.802282 19 H 1.090182 2.711417 3.760290 3.748622 2.525681 16 17 18 19 16 O 0.000000 17 H 2.855929 0.000000 18 H 3.450174 3.760290 0.000000 19 H 2.855929 2.281467 1.783745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129702 0.7129252 0.6641721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6311280540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167587371574E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002022334 -0.004040543 -0.000539474 2 6 0.003234513 -0.000913292 -0.004675587 3 6 -0.004760304 -0.002625876 0.006790234 4 6 -0.004760312 0.002625878 0.006790233 5 6 0.003234508 0.000913289 -0.004675583 6 6 -0.002022339 0.004040538 -0.000539471 7 1 0.000171437 0.000118006 0.000063799 8 1 0.000109147 -0.000101950 -0.000081724 9 1 0.000109147 0.000101950 -0.000081723 10 1 0.000171436 -0.000118007 0.000063800 11 6 0.028552357 0.020153874 0.026177850 12 6 0.028552365 -0.020153866 0.026177851 13 1 0.001953183 -0.001622453 0.002524140 14 8 0.001409287 0.000000004 -0.013113101 15 16 -0.043584236 -0.000000011 -0.048331902 16 8 -0.007932546 0.000000004 0.003146469 17 1 -0.002184246 0.001573357 -0.001109976 18 1 0.001953183 0.001622454 0.002524140 19 1 -0.002184247 -0.001573357 -0.001109976 ------------------------------------------------------------------- Cartesian Forces: Max 0.048331902 RMS 0.012281434 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792304 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # 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 -2.902792 0.709310 0.424944 2 6 0 -1.832609 1.408647 -0.094649 3 6 0 -0.722584 0.710041 -0.643823 4 6 0 -0.722584 -0.710041 -0.643823 5 6 0 -1.832609 -1.408647 -0.094649 6 6 0 -2.902792 -0.709310 0.424944 7 1 0 -3.756688 1.236075 0.848865 8 1 0 -1.820898 2.497152 -0.084602 9 1 0 -1.820898 -2.497152 -0.084602 10 1 0 -3.756688 -1.236075 0.848865 11 6 0 0.548550 -1.341271 -0.913782 12 6 0 0.548550 1.341271 -0.913782 13 1 0 0.647584 2.392460 -0.657175 14 8 0 1.384624 0.000000 1.687684 15 16 0 1.705093 0.000000 0.282894 16 8 0 3.063706 0.000000 -0.189595 17 1 0 1.040652 1.149298 -1.868836 18 1 0 0.647584 -2.392460 -0.657175 19 1 0 1.040652 -1.149298 -1.868836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379979 0.000000 3 C 2.428080 1.421899 0.000000 4 C 2.812495 2.454096 1.420083 0.000000 5 C 2.429199 2.817293 2.454095 1.421899 0.000000 6 C 1.418620 2.429199 2.812495 2.428080 1.379979 7 H 1.089187 2.149902 3.422077 3.901445 3.403947 8 H 2.150933 1.088615 2.170895 3.435857 3.905829 9 H 3.422212 3.905829 3.435857 2.170895 1.088615 10 H 2.166419 3.403947 3.901445 3.422077 2.149902 11 C 4.231883 3.728665 2.428279 1.444683 2.519015 12 C 3.755440 2.519015 1.444683 2.428279 3.728665 13 H 4.075433 2.726845 2.169809 3.391615 4.573424 14 O 4.525436 3.938474 3.221864 3.221864 3.938474 15 S 4.664323 3.826507 2.693803 2.693803 3.826507 16 O 6.039857 5.095801 3.878978 3.878978 5.095801 17 H 4.583205 3.386831 2.191484 2.840211 4.236324 18 H 4.837058 4.573424 3.391615 2.169809 2.726845 19 H 4.926114 4.236324 2.840211 2.191484 3.386831 6 7 8 9 10 6 C 0.000000 7 H 2.166419 0.000000 8 H 3.422212 2.491778 0.000000 9 H 2.150933 4.307625 4.994304 0.000000 10 H 1.089187 2.472151 4.307625 2.491778 0.000000 11 C 3.755440 5.318337 4.586427 2.763672 4.653285 12 C 4.231883 4.653285 2.763672 4.586427 5.318337 13 H 4.837058 4.796144 2.536179 5.507228 5.901867 14 O 4.525436 5.353931 4.433073 4.433073 5.353931 15 S 4.664323 5.628433 4.336293 4.336293 5.628433 16 O 6.039857 7.008855 5.486907 5.486906 7.008855 17 H 4.926114 5.514335 3.631620 4.966745 6.007526 18 H 4.075433 5.901867 5.507228 2.536179 4.796144 19 H 4.583205 6.007526 4.966745 3.631620 5.514335 11 12 13 14 15 11 C 0.000000 12 C 2.682542 0.000000 13 H 3.743849 1.086579 0.000000 14 O 3.043953 3.043953 3.430081 0.000000 15 S 2.137436 2.137436 2.779554 1.440880 0.000000 16 O 2.940996 2.940997 3.432221 2.518629 1.438428 17 H 2.712420 1.091396 1.779909 3.753403 2.528301 18 H 1.086579 3.743849 4.784921 3.430081 2.779554 19 H 1.091396 2.712420 3.763864 3.753403 2.528301 16 17 18 19 16 O 0.000000 17 H 2.869404 0.000000 18 H 3.432221 3.763864 0.000000 19 H 2.869404 2.298596 1.779909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292406 0.7147209 0.6655042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9313751590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225342262887E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002066114 -0.003915228 -0.000787794 2 6 0.003109465 -0.000716128 -0.004839267 3 6 -0.003807647 -0.001820611 0.007448837 4 6 -0.003807654 0.001820612 0.007448837 5 6 0.003109461 0.000716125 -0.004839263 6 6 -0.002066118 0.003915224 -0.000787791 7 1 0.000177268 0.000129047 0.000061818 8 1 0.000090185 -0.000083049 -0.000088608 9 1 0.000090185 0.000083049 -0.000088608 10 1 0.000177267 -0.000129047 0.000061819 11 6 0.029308270 0.021372479 0.027903007 12 6 0.029308277 -0.021372472 0.027903009 13 1 0.002123391 -0.001728447 0.002732974 14 8 0.001062845 0.000000003 -0.014787082 15 16 -0.045813534 -0.000000009 -0.051467354 16 8 -0.008943252 0.000000004 0.002990095 17 1 -0.002087842 0.001617168 -0.000798800 18 1 0.002123390 0.001728448 0.002732973 19 1 -0.002087843 -0.001617168 -0.000798800 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467354 RMS 0.012940273 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171071 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # 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 -2.903699 0.707632 0.424538 2 6 0 -1.831272 1.408380 -0.096792 3 6 0 -0.724053 0.709373 -0.640413 4 6 0 -0.724053 -0.709373 -0.640413 5 6 0 -1.831272 -1.408380 -0.096792 6 6 0 -2.903699 -0.707632 0.424538 7 1 0 -3.755761 1.236765 0.849163 8 1 0 -1.820491 2.496778 -0.085093 9 1 0 -1.820491 -2.496778 -0.085093 10 1 0 -3.755761 -1.236765 0.849163 11 6 0 0.561470 -1.331734 -0.901200 12 6 0 0.561470 1.331734 -0.901200 13 1 0 0.659026 2.383251 -0.642395 14 8 0 1.384903 0.000000 1.682561 15 16 0 1.697421 0.000000 0.274221 16 8 0 3.060614 0.000000 -0.188655 17 1 0 1.030415 1.157691 -1.872721 18 1 0 0.659027 -2.383251 -0.642395 19 1 0 1.030415 -1.157691 -1.872721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.425898 1.417769 0.000000 4 C 2.809427 2.450783 1.418746 0.000000 5 C 2.428866 2.816761 2.450783 1.417769 0.000000 6 C 1.415264 2.428866 2.809427 2.425898 1.383088 7 H 1.089173 2.151265 3.418806 3.898403 3.405185 8 H 2.152698 1.088514 2.169187 3.433651 3.905191 9 H 3.420718 3.905191 3.433651 2.169187 1.088514 10 H 2.164947 3.405185 3.898403 3.418806 2.151265 11 C 4.233673 3.725657 2.426252 1.451865 2.525502 12 C 3.762244 2.525502 1.451865 2.426252 3.725657 13 H 4.079100 2.729403 2.171355 3.387807 4.568998 14 O 4.524983 3.936167 3.216693 3.216693 3.936167 15 S 4.657644 3.817442 2.683897 2.683897 3.817442 16 O 6.037365 5.091417 3.876984 3.876984 5.091417 17 H 4.577904 3.377280 2.190372 2.843004 4.234135 18 H 4.835795 4.568998 3.387807 2.171355 2.729403 19 H 4.922812 4.234135 2.843004 2.190372 3.377280 6 7 8 9 10 6 C 0.000000 7 H 2.164947 0.000000 8 H 3.420718 2.491133 0.000000 9 H 2.152698 4.307836 4.993557 0.000000 10 H 1.089173 2.473530 4.307836 2.491133 0.000000 11 C 3.762244 5.319722 4.582279 2.774364 4.659536 12 C 4.233673 4.659536 2.774364 4.582279 5.319722 13 H 4.835795 4.798909 2.543910 5.502116 5.900814 14 O 4.524983 5.352622 4.430920 4.430920 5.352622 15 S 4.657644 5.621152 4.328824 4.328824 5.621152 16 O 6.037365 7.004972 5.483595 5.483595 7.004972 17 H 4.922812 5.506577 3.621661 4.967738 6.004128 18 H 4.079100 5.900814 5.502116 2.543910 4.798909 19 H 4.577904 6.004128 4.967739 3.621661 5.506577 11 12 13 14 15 11 C 0.000000 12 C 2.663469 0.000000 13 H 3.725267 1.087283 0.000000 14 O 3.021155 3.021155 3.407668 0.000000 15 S 2.108439 2.108439 2.756507 1.442598 0.000000 16 O 2.920095 2.920095 3.413706 2.511864 1.439635 17 H 2.713117 1.092728 1.775846 3.755788 2.528736 18 H 1.087283 3.725267 4.766502 3.407668 2.756507 19 H 1.092728 2.713117 3.766949 3.755788 2.528736 16 17 18 19 16 O 0.000000 17 H 2.880631 0.000000 18 H 3.413706 3.766949 0.000000 19 H 2.880631 2.315383 1.775846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458937 0.7165925 0.6668424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2452918851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285043694776E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002025649 -0.003628731 -0.001069489 2 6 0.002884674 -0.000473037 -0.004838778 3 6 -0.002666205 -0.001091157 0.007977299 4 6 -0.002666211 0.001091158 0.007977299 5 6 0.002884670 0.000473034 -0.004838775 6 6 -0.002025652 0.003628728 -0.001069486 7 1 0.000175237 0.000134476 0.000051079 8 1 0.000066994 -0.000059789 -0.000099404 9 1 0.000066995 0.000059789 -0.000099403 10 1 0.000175237 -0.000134476 0.000051079 11 6 0.029159556 0.021878910 0.028907371 12 6 0.029159564 -0.021878904 0.028907374 13 1 0.002239421 -0.001783732 0.002891659 14 8 0.000600517 0.000000004 -0.016183937 15 16 -0.046738382 -0.000000008 -0.053242539 16 8 -0.009744233 0.000000004 0.002672341 17 1 -0.001892975 0.001608222 -0.000442674 18 1 0.002239421 0.001783733 0.002891658 19 1 -0.001892976 -0.001608221 -0.000442674 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242539 RMS 0.013247594 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670666 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19838 # 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 -2.904564 0.706119 0.424007 2 6 0 -1.830059 1.408227 -0.098887 3 6 0 -0.724989 0.709008 -0.636826 4 6 0 -0.724989 -0.709008 -0.636826 5 6 0 -1.830059 -1.408228 -0.098887 6 6 0 -2.904564 -0.706119 0.424007 7 1 0 -3.754871 1.237463 0.849380 8 1 0 -1.820210 2.496532 -0.085648 9 1 0 -1.820209 -2.496532 -0.085648 10 1 0 -3.754871 -1.237463 0.849380 11 6 0 0.574058 -1.322196 -0.888427 12 6 0 0.574058 1.322196 -0.888427 13 1 0 0.670835 2.373951 -0.627036 14 8 0 1.385012 0.000000 1.677070 15 16 0 1.689756 0.000000 0.265429 16 8 0 3.057321 0.000000 -0.187852 17 1 0 1.021413 1.165896 -1.874627 18 1 0 0.670835 -2.373951 -0.627035 19 1 0 1.021413 -1.165896 -1.874627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385978 0.000000 3 C 2.424030 1.414025 0.000000 4 C 2.806866 2.448111 1.418017 0.000000 5 C 2.428670 2.816455 2.448111 1.414025 0.000000 6 C 1.412238 2.428670 2.806866 2.424030 1.385978 7 H 1.089169 2.152503 3.415883 3.895862 3.406433 8 H 2.154333 1.088430 2.167613 3.432025 3.904794 9 H 3.419437 3.904794 3.432025 2.167613 1.088430 10 H 2.163671 3.406433 3.895862 3.415883 2.152503 11 C 4.235252 3.722683 2.424174 1.458364 2.531907 12 C 3.768666 2.531907 1.458364 2.424174 3.722683 13 H 4.082871 2.732404 2.172661 3.384237 4.564897 14 O 4.524294 3.933677 3.210749 3.210749 3.933677 15 S 4.650971 3.808534 2.673528 2.673528 3.808534 16 O 6.034655 5.086994 3.874293 3.874293 5.086994 17 H 4.572571 3.367918 2.188794 2.845582 4.232051 18 H 4.834770 4.564897 3.384237 2.172661 2.732404 19 H 4.919497 4.232051 2.845582 2.188794 3.367918 6 7 8 9 10 6 C 0.000000 7 H 2.163671 0.000000 8 H 3.419437 2.490471 0.000000 9 H 2.154333 4.308121 4.993064 0.000000 10 H 1.089169 2.474925 4.308121 2.490471 0.000000 11 C 3.768666 5.320850 4.578172 2.784966 4.665488 12 C 4.235252 4.665488 2.784966 4.578172 5.320850 13 H 4.834770 4.801904 2.552142 5.497272 5.899914 14 O 4.524294 5.351147 4.428690 4.428690 5.351147 15 S 4.650971 5.613936 4.321549 4.321549 5.613936 16 O 6.034655 7.000937 5.480276 5.480276 7.000937 17 H 4.919497 5.498929 3.611905 4.968766 6.000769 18 H 4.082871 5.899913 5.497272 2.552142 4.801903 19 H 4.572571 6.000769 4.968767 3.611905 5.498929 11 12 13 14 15 11 C 0.000000 12 C 2.644393 0.000000 13 H 3.706642 1.088062 0.000000 14 O 2.997937 2.997937 3.384464 0.000000 15 S 2.079512 2.079512 2.733192 1.444161 0.000000 16 O 2.899242 2.899242 3.394679 2.504906 1.440728 17 H 2.713544 1.094142 1.771662 3.755805 2.527021 18 H 1.088062 3.706642 4.747902 3.384464 2.733191 19 H 1.094142 2.713544 3.769603 3.755805 2.527021 16 17 18 19 16 O 0.000000 17 H 2.889541 0.000000 18 H 3.394679 3.769603 0.000000 19 H 2.889541 2.331792 1.771662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629208 0.7185426 0.6681850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5727271225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345237018433E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001919484 -0.003244000 -0.001373400 2 6 0.002612702 -0.000213728 -0.004712986 3 6 -0.001475556 -0.000502633 0.008403345 4 6 -0.001475562 0.000502634 0.008403345 5 6 0.002612699 0.000213726 -0.004712984 6 6 -0.001919487 0.003243997 -0.001373398 7 1 0.000166684 0.000134459 0.000031772 8 1 0.000042752 -0.000035009 -0.000114547 9 1 0.000042752 0.000035009 -0.000114547 10 1 0.000166684 -0.000134459 0.000031773 11 6 0.028300295 0.021715202 0.029268387 12 6 0.028300303 -0.021715197 0.029268390 13 1 0.002299359 -0.001790150 0.003003155 14 8 0.000045567 0.000000003 -0.017274485 15 16 -0.046511512 -0.000000007 -0.053776780 16 8 -0.010317959 0.000000004 0.002208764 17 1 -0.001634797 0.001566423 -0.000084479 18 1 0.002299358 0.001790150 0.003003155 19 1 -0.001634798 -0.001566422 -0.000084479 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776780 RMS 0.013248678 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 = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284506 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # 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 -2.905382 0.704771 0.423331 2 6 0 -1.828957 1.408187 -0.100930 3 6 0 -0.725411 0.708871 -0.633025 4 6 0 -0.725411 -0.708871 -0.633025 5 6 0 -1.828957 -1.408187 -0.100930 6 6 0 -2.905382 -0.704771 0.423331 7 1 0 -3.754028 1.238156 0.849477 8 1 0 -1.820049 2.496411 -0.086301 9 1 0 -1.820049 -2.496411 -0.086302 10 1 0 -3.754028 -1.238156 0.849476 11 6 0 0.586295 -1.312745 -0.875466 12 6 0 0.586295 1.312745 -0.875466 13 1 0 0.682961 2.364618 -0.611015 14 8 0 1.384926 0.000000 1.671201 15 16 0 1.682118 0.000000 0.256532 16 8 0 3.053835 0.000000 -0.187214 17 1 0 1.013720 1.173952 -1.874666 18 1 0 0.682961 -2.364618 -0.611015 19 1 0 1.013720 -1.173952 -1.874666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388645 0.000000 3 C 2.422432 1.410666 0.000000 4 C 2.804736 2.445991 1.417742 0.000000 5 C 2.428607 2.816374 2.445991 1.410666 0.000000 6 C 1.409542 2.428607 2.804736 2.422432 1.388645 7 H 1.089174 2.153621 3.413278 3.893744 3.407683 8 H 2.155841 1.088359 2.166203 3.430885 3.904636 9 H 3.418368 3.904636 3.430885 2.166203 1.088359 10 H 2.162583 3.407683 3.893744 3.413278 2.153621 11 C 4.236632 3.719787 2.422041 1.464246 2.538199 12 C 3.774694 2.538199 1.464246 2.422041 3.719787 13 H 4.086706 2.735813 2.173820 3.380877 4.561137 14 O 4.523342 3.930964 3.203978 3.203978 3.930964 15 S 4.644317 3.799792 2.662707 2.662707 3.799792 16 O 6.031728 5.082528 3.870911 3.870911 5.082528 17 H 4.567306 3.358842 2.186905 2.848030 4.230176 18 H 4.833966 4.561137 3.380877 2.173820 2.735813 19 H 4.916274 4.230176 2.848030 2.186905 3.358842 6 7 8 9 10 6 C 0.000000 7 H 2.162583 0.000000 8 H 3.418368 2.489812 0.000000 9 H 2.155841 4.308474 4.992822 0.000000 10 H 1.089174 2.476312 4.308474 2.489812 0.000000 11 C 3.774694 5.321741 4.574160 2.795413 4.671123 12 C 4.236632 4.671123 2.795413 4.574160 5.321741 13 H 4.833966 4.805082 2.560810 5.492721 5.899142 14 O 4.523342 5.349496 4.426369 4.426369 5.349496 15 S 4.644317 5.606808 4.314484 4.314484 5.606808 16 O 6.031728 6.996768 5.476951 5.476951 6.996768 17 H 4.916274 5.491493 3.602415 4.969915 5.997553 18 H 4.086706 5.899142 5.492721 2.560810 4.805082 19 H 4.567306 5.997553 4.969915 3.602415 5.491493 11 12 13 14 15 11 C 0.000000 12 C 2.625490 0.000000 13 H 3.688126 1.088905 0.000000 14 O 2.974327 2.974327 3.360459 0.000000 15 S 2.050743 2.050743 2.709681 1.445549 0.000000 16 O 2.878497 2.878497 3.375214 2.497792 1.441707 17 H 2.713808 1.095608 1.767456 3.753549 2.523276 18 H 1.088905 3.688126 4.729235 3.360459 2.709681 19 H 1.095608 2.713808 3.771961 3.753549 2.523276 16 17 18 19 16 O 0.000000 17 H 2.896157 0.000000 18 H 3.375214 3.771961 0.000000 19 H 2.896157 2.347903 1.767456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803017 0.7205731 0.6695293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9131888712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404677662431E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764100 -0.002810168 -0.001689800 2 6 0.002330561 0.000038823 -0.004493272 3 6 -0.000329377 -0.000068647 0.008744387 4 6 -0.000329383 0.000068648 0.008744386 5 6 0.002330558 -0.000038826 -0.004493270 6 6 -0.001764103 0.002810166 -0.001689797 7 1 0.000152801 0.000129482 0.000004219 8 1 0.000019759 -0.000010804 -0.000133920 9 1 0.000019760 0.000010804 -0.000133920 10 1 0.000152800 -0.000129482 0.000004220 11 6 0.026876896 0.020926177 0.029047674 12 6 0.026876904 -0.020926175 0.029047678 13 1 0.002303108 -0.001750302 0.003070383 14 8 -0.000580740 0.000000003 -0.018035455 15 16 -0.045255809 -0.000000005 -0.053170427 16 8 -0.010653817 0.000000004 0.001613852 17 1 -0.001344462 0.001509085 0.000246340 18 1 0.002303108 0.001750302 0.003070383 19 1 -0.001344463 -0.001509085 0.000246340 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170427 RMS 0.012978466 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= -0.0000955326 Current lowest Hessian eigenvalue = 0.0004005772 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994493 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # 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 -2.906147 0.703584 0.422487 2 6 0 -1.827947 1.408256 -0.102921 3 6 0 -0.725341 0.708899 -0.628965 4 6 0 -0.725341 -0.708899 -0.628965 5 6 0 -1.827947 -1.408256 -0.102921 6 6 0 -2.906147 -0.703584 0.422487 7 1 0 -3.753246 1.238833 0.849404 8 1 0 -1.820000 2.496412 -0.087092 9 1 0 -1.820000 -2.496412 -0.087092 10 1 0 -3.753246 -1.238833 0.849404 11 6 0 0.598166 -1.303482 -0.862316 12 6 0 0.598166 1.303482 -0.862316 13 1 0 0.695344 2.355319 -0.594233 14 8 0 1.384612 0.000000 1.664943 15 16 0 1.674531 0.000000 0.247545 16 8 0 3.050164 0.000000 -0.186780 17 1 0 1.007360 1.181956 -1.872969 18 1 0 0.695344 -2.355319 -0.594233 19 1 0 1.007360 -1.181956 -1.872969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391090 0.000000 3 C 2.421052 1.407680 0.000000 4 C 2.802958 2.444343 1.417799 0.000000 5 C 2.428670 2.816512 2.444343 1.407680 0.000000 6 C 1.407168 2.428670 2.802958 2.421052 1.391090 7 H 1.089186 2.154623 3.410955 3.891972 3.408926 8 H 2.157225 1.088300 2.164973 3.430150 3.904709 9 H 3.417508 3.904709 3.430150 2.164973 1.088300 10 H 2.161670 3.408926 3.891972 3.410955 2.154623 11 C 4.237834 3.717019 2.419876 1.469575 2.544344 12 C 3.780318 2.544344 1.469575 2.419876 3.717019 13 H 4.090561 2.739583 2.174914 3.377719 4.557728 14 O 4.522094 3.927985 3.196318 3.196318 3.927985 15 S 4.637698 3.791223 2.651451 2.651451 3.791223 16 O 6.028588 5.078010 3.866846 3.866846 5.078010 17 H 4.562181 3.350112 2.184853 2.850462 4.228621 18 H 4.833357 4.557728 3.377719 2.174914 2.739583 19 H 4.913239 4.228621 2.850462 2.184853 3.350112 6 7 8 9 10 6 C 0.000000 7 H 2.161670 0.000000 8 H 3.417508 2.489171 0.000000 9 H 2.157225 4.308889 4.992825 0.000000 10 H 1.089186 2.477666 4.308889 2.489171 0.000000 11 C 3.780318 5.322418 4.570306 2.805634 4.676425 12 C 4.237834 4.676425 2.805634 4.570306 5.322418 13 H 4.833357 4.808386 2.569835 5.488483 5.898472 14 O 4.522094 5.347653 4.423939 4.423939 5.347653 15 S 4.637698 5.599795 4.307645 4.307645 5.599795 16 O 6.028588 6.992479 5.473619 5.473619 6.992479 17 H 4.913239 5.484334 3.593205 4.971289 5.994573 18 H 4.090561 5.898472 5.488483 2.569835 4.808386 19 H 4.562181 5.994573 4.971289 3.593205 5.484334 11 12 13 14 15 11 C 0.000000 12 C 2.606964 0.000000 13 H 3.669896 1.089805 0.000000 14 O 2.950356 2.950356 3.335640 0.000000 15 S 2.022231 2.022231 2.686062 1.446744 0.000000 16 O 2.857920 2.857920 3.355402 2.490570 1.442568 17 H 2.714085 1.097100 1.763322 3.749154 2.517681 18 H 1.089805 3.669896 4.710639 3.335640 2.686062 19 H 1.097100 2.714085 3.774233 3.749154 2.517681 16 17 18 19 16 O 0.000000 17 H 2.900569 0.000000 18 H 3.355402 3.774233 0.000000 19 H 2.900569 2.363911 1.763322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980060 0.7226864 0.6708716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659480816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462274502114E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-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 -0.001574092 -0.002363583 -0.002010042 2 6 0.002062026 0.000268200 -0.004203189 3 6 0.000713432 0.000224702 0.009008281 4 6 0.000713427 -0.000224701 0.009008281 5 6 0.002062023 -0.000268202 -0.004203187 6 6 -0.001574095 0.002363580 -0.002010040 7 1 0.000134534 0.000120183 -0.000031257 8 1 -0.000000537 0.000011417 -0.000156949 9 1 -0.000000537 -0.000011417 -0.000156949 10 1 0.000134534 -0.000120183 -0.000031256 11 6 0.024996325 0.019556416 0.028292409 12 6 0.024996334 -0.019556415 0.028292413 13 1 0.002251720 -0.001667243 0.003095814 14 8 -0.001258104 0.000000003 -0.018446518 15 16 -0.043067768 -0.000000004 -0.051507549 16 8 -0.010744931 0.000000004 0.000901816 17 1 -0.001048005 0.001450150 0.000531055 18 1 0.002251719 0.001667243 0.003095814 19 1 -0.001048006 -0.001450150 0.000531055 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507549 RMS 0.012463986 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786376 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93120 # 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 -2.906853 0.702549 0.421447 2 6 0 -1.827010 1.408432 -0.104860 3 6 0 -0.724793 0.709044 -0.624589 4 6 0 -0.724793 -0.709044 -0.624589 5 6 0 -1.827010 -1.408432 -0.104860 6 6 0 -2.906853 -0.702549 0.421447 7 1 0 -3.752539 1.239481 0.849103 8 1 0 -1.820055 2.496532 -0.088063 9 1 0 -1.820054 -2.496532 -0.088063 10 1 0 -3.752539 -1.239481 0.849103 11 6 0 0.609651 -1.294527 -0.848976 12 6 0 0.609651 1.294527 -0.848976 13 1 0 0.707916 2.346133 -0.576560 14 8 0 1.384032 0.000000 1.658279 15 16 0 1.667026 0.000000 0.238485 16 8 0 3.046315 0.000000 -0.186600 17 1 0 1.002312 1.190066 -1.869667 18 1 0 0.707916 -2.346133 -0.576560 19 1 0 1.002312 -1.190066 -1.869667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.419838 1.405042 0.000000 4 C 2.801459 2.443093 1.418088 0.000000 5 C 2.428847 2.816864 2.443093 1.405042 0.000000 6 C 1.405097 2.428847 2.801459 2.419838 1.393317 7 H 1.089206 2.155516 3.408867 3.890470 3.410154 8 H 2.158496 1.088252 2.163924 3.429748 3.905006 9 H 3.416847 3.905006 3.429748 2.163924 1.088252 10 H 2.160915 3.410154 3.890470 3.408867 2.155516 11 C 4.238878 3.714433 2.417724 1.474409 2.550294 12 C 3.785527 2.550294 1.474409 2.417724 3.714433 13 H 4.094380 2.743654 2.176011 3.374770 4.554680 14 O 4.520512 3.924683 3.187692 3.187691 3.924683 15 S 4.631136 3.782837 2.639781 2.639781 3.782837 16 O 6.025239 5.073427 3.862103 3.862103 5.073427 17 H 4.557242 3.341750 2.182772 2.853021 4.227505 18 H 4.832912 4.554680 3.374770 2.176011 2.743654 19 H 4.910475 4.227505 2.853021 2.182772 3.341750 6 7 8 9 10 6 C 0.000000 7 H 2.160915 0.000000 8 H 3.416847 2.488564 0.000000 9 H 2.158496 4.309358 4.993063 0.000000 10 H 1.089206 2.478962 4.309358 2.488564 0.000000 11 C 3.785527 5.322910 4.566682 2.815541 4.681368 12 C 4.238878 4.681368 2.815541 4.566682 5.322910 13 H 4.832912 4.811741 2.579125 5.484585 5.897864 14 O 4.520512 5.345600 4.421375 4.421375 5.345600 15 S 4.631136 5.592929 4.301051 4.301051 5.592929 16 O 6.025239 6.988090 5.470277 5.470277 6.988090 17 H 4.910475 5.477478 3.584232 4.973014 5.991913 18 H 4.094380 5.897864 5.484585 2.579125 4.811741 19 H 4.557242 5.991913 4.973014 3.584232 5.477478 11 12 13 14 15 11 C 0.000000 12 C 2.589054 0.000000 13 H 3.652160 1.090753 0.000000 14 O 2.926055 2.926055 3.309982 0.000000 15 S 1.994095 1.994095 2.662429 1.447723 0.000000 16 O 2.837582 2.837582 3.335344 2.483297 1.443306 17 H 2.714626 1.098593 1.759343 3.742776 2.510459 18 H 1.090753 3.652160 4.692267 3.309982 2.662429 19 H 1.098593 2.714626 3.776705 3.742776 2.510459 16 17 18 19 16 O 0.000000 17 H 2.902916 0.000000 18 H 3.335344 3.776705 0.000000 19 H 2.902916 2.380131 1.759343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159913 0.7248860 0.6722070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6300400397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517052857184E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362933 -0.001930339 -0.002326106 2 6 0.001820974 0.000463636 -0.003859684 3 6 0.001617440 0.000402962 0.009194943 4 6 0.001617436 -0.000402962 0.009194942 5 6 0.001820972 -0.000463638 -0.003859681 6 6 -0.001362935 0.001930336 -0.002326104 7 1 0.000112412 0.000107359 -0.000074254 8 1 -0.000017391 0.000030556 -0.000182675 9 1 -0.000017391 -0.000030556 -0.000182675 10 1 0.000112411 -0.000107359 -0.000074253 11 6 0.022738521 0.017652153 0.027040362 12 6 0.022738529 -0.017652153 0.027040367 13 1 0.002146870 -0.001544373 0.003081152 14 8 -0.001965921 0.000000003 -0.018488451 15 16 -0.040026724 -0.000000003 -0.048864051 16 8 -0.010586259 0.000000004 0.000087373 17 1 -0.000766440 0.001400110 0.000758821 18 1 0.002146869 0.001544373 0.003081152 19 1 -0.000766441 -0.001400110 0.000758821 ------------------------------------------------------------------- Cartesian Forces: Max 0.048864051 RMS 0.011727974 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652263 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17547 # 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 -2.907499 0.701655 0.420171 2 6 0 -1.826122 1.408711 -0.106751 3 6 0 -0.723778 0.709270 -0.619823 4 6 0 -0.723778 -0.709270 -0.619823 5 6 0 -1.826122 -1.408711 -0.106751 6 6 0 -2.907499 -0.701655 0.420171 7 1 0 -3.751927 1.240088 0.848494 8 1 0 -1.820205 2.496766 -0.089268 9 1 0 -1.820205 -2.496766 -0.089268 10 1 0 -3.751927 -1.240088 0.848494 11 6 0 0.620720 -1.286030 -0.835439 12 6 0 0.620720 1.286030 -0.835439 13 1 0 0.720594 2.337153 -0.557822 14 8 0 1.383134 0.000000 1.651193 15 16 0 1.659643 0.000000 0.229368 16 8 0 3.042298 0.000000 -0.186739 17 1 0 0.998518 1.198509 -1.864879 18 1 0 0.720594 -2.337153 -0.557822 19 1 0 0.998518 -1.198509 -1.864879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395332 0.000000 3 C 2.418736 1.402720 0.000000 4 C 2.800167 2.442181 1.418539 0.000000 5 C 2.429129 2.817422 2.442181 1.402720 0.000000 6 C 1.403311 2.429129 2.800167 2.418736 1.395332 7 H 1.089233 2.156305 3.406965 3.889169 3.411357 8 H 2.159666 1.088211 2.163050 3.429621 3.905520 9 H 3.416378 3.905520 3.429621 2.163050 1.088211 10 H 2.160298 3.411357 3.889169 3.406965 2.156305 11 C 4.239786 3.712095 2.415654 1.478789 2.555988 12 C 3.790301 2.555988 1.478789 2.415654 3.712095 13 H 4.098095 2.747951 2.177168 3.372054 4.552002 14 O 4.518547 3.920989 3.177995 3.177995 3.920989 15 S 4.624664 3.774653 2.627715 2.627715 3.774653 16 O 6.021690 5.068766 3.856677 3.856677 5.068766 17 H 4.552504 3.333735 2.180785 2.855886 4.226961 18 H 4.832586 4.552002 3.372054 2.177168 2.747951 19 H 4.908060 4.226961 2.855886 2.180785 3.333735 6 7 8 9 10 6 C 0.000000 7 H 2.160298 0.000000 8 H 3.416378 2.488008 0.000000 9 H 2.159666 4.309875 4.993531 0.000000 10 H 1.089233 2.480176 4.309875 2.488008 0.000000 11 C 3.790301 5.323246 4.563379 2.825025 4.685913 12 C 4.239786 4.685913 2.825025 4.563379 5.323246 13 H 4.832586 4.815051 2.588567 5.481056 5.897273 14 O 4.518547 5.343313 4.418644 4.418644 5.343313 15 S 4.624664 5.586254 4.294731 4.294731 5.586254 16 O 6.021690 6.983626 5.466926 5.466926 6.983626 17 H 4.908060 5.470909 3.575397 4.975244 5.989648 18 H 4.098095 5.897273 5.481056 2.588567 4.815051 19 H 4.552504 5.989648 4.975244 3.575397 5.470909 11 12 13 14 15 11 C 0.000000 12 C 2.572060 0.000000 13 H 3.635176 1.091744 0.000000 14 O 2.901463 2.901463 3.283442 0.000000 15 S 1.966482 1.966482 2.638895 1.448462 0.000000 16 O 2.817575 2.817575 3.315162 2.476049 1.443911 17 H 2.715771 1.100063 1.755605 3.734583 2.501876 18 H 1.091744 3.635176 4.674306 3.283442 2.638895 19 H 1.100063 2.715771 3.779755 3.734583 2.501876 16 17 18 19 16 O 0.000000 17 H 2.903380 0.000000 18 H 3.315162 3.779755 0.000000 19 H 2.903380 2.397018 1.755605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341973 0.7271767 0.6735283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0041561911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568140449000E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001143860 -0.001528541 -0.002629942 2 6 0.001613783 0.000618337 -0.003474494 3 6 0.002361830 0.000494049 0.009297520 4 6 0.002361825 -0.000494049 0.009297519 5 6 0.001613781 -0.000618339 -0.003474492 6 6 -0.001143862 0.001528539 -0.002629940 7 1 0.000086709 0.000091801 -0.000124404 8 1 -0.000030571 0.000046029 -0.000209739 9 1 -0.000030571 -0.000046029 -0.000209739 10 1 0.000086709 -0.000091801 -0.000124404 11 6 0.020168932 0.015266986 0.025326675 12 6 0.020168941 -0.015266987 0.025326681 13 1 0.001990641 -0.001385654 0.003027087 14 8 -0.002681646 0.000000003 -0.018142442 15 16 -0.036206938 -0.000000002 -0.045318613 16 8 -0.010173720 0.000000004 -0.000813221 17 1 -0.000516311 0.001366055 0.000924431 18 1 0.001990640 0.001385654 0.003027086 19 1 -0.000516311 -0.001366055 0.000924431 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318613 RMS 0.010792976 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592468 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41973 # 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 -2.908084 0.700892 0.418607 2 6 0 -1.825258 1.409092 -0.108595 3 6 0 -0.722290 0.709551 -0.614571 4 6 0 -0.722290 -0.709551 -0.614571 5 6 0 -1.825258 -1.409092 -0.108595 6 6 0 -2.908084 -0.700892 0.418607 7 1 0 -3.751442 1.240642 0.847465 8 1 0 -1.820446 2.497113 -0.090769 9 1 0 -1.820446 -2.497113 -0.090769 10 1 0 -3.751442 -1.240642 0.847465 11 6 0 0.631322 -1.278185 -0.821699 12 6 0 0.631322 1.278185 -0.821699 13 1 0 0.733264 2.328498 -0.537792 14 8 0 1.381849 0.000000 1.643661 15 16 0 1.652439 0.000000 0.220219 16 8 0 3.038128 0.000000 -0.187288 17 1 0 0.995884 1.207603 -1.858702 18 1 0 0.733265 -2.328498 -0.537792 19 1 0 0.995884 -1.207603 -1.858702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397140 0.000000 3 C 2.417691 1.400681 0.000000 4 C 2.799019 2.441557 1.419102 0.000000 5 C 2.429504 2.818184 2.441557 1.400681 0.000000 6 C 1.401785 2.429504 2.799019 2.417691 1.397140 7 H 1.089266 2.156991 3.405197 3.888003 3.412524 8 H 2.160748 1.088178 2.162335 3.429725 3.906249 9 H 3.416089 3.906249 3.429725 2.162335 1.088178 10 H 2.159798 3.412524 3.888003 3.405197 2.156991 11 C 4.240578 3.710089 2.413765 1.482738 2.561336 12 C 3.794605 2.561336 1.482738 2.413765 3.710089 13 H 4.101612 2.752373 2.178422 3.369611 4.549706 14 O 4.516142 3.916819 3.167092 3.167092 3.916819 15 S 4.618332 3.766701 2.615278 2.615278 3.766701 16 O 6.017956 5.064015 3.850555 3.850555 5.064015 17 H 4.547952 3.326007 2.179000 2.859277 4.227152 18 H 4.832321 4.549706 3.369611 2.178422 2.752373 19 H 4.906064 4.227152 2.859277 2.179000 3.326007 6 7 8 9 10 6 C 0.000000 7 H 2.159798 0.000000 8 H 3.416089 2.487518 0.000000 9 H 2.160748 4.310434 4.994226 0.000000 10 H 1.089266 2.481284 4.310434 2.487518 0.000000 11 C 3.794605 5.323459 4.560515 2.833939 4.690004 12 C 4.240578 4.690004 2.833939 4.560515 5.323459 13 H 4.832321 4.818190 2.598018 5.477937 5.896634 14 O 4.516142 5.340767 4.415712 4.415712 5.340767 15 S 4.618332 5.579835 4.288732 4.288732 5.579835 16 O 6.017956 6.979123 5.463573 5.463572 6.979123 17 H 4.906064 5.464571 3.566531 4.978175 5.987850 18 H 4.101612 5.896634 5.477937 2.598018 4.818190 19 H 4.547952 5.987850 4.978175 3.566531 5.464571 11 12 13 14 15 11 C 0.000000 12 C 2.556369 0.000000 13 H 3.619275 1.092773 0.000000 14 O 2.876638 2.876638 3.255964 0.000000 15 S 1.939595 1.939595 2.615601 1.448932 0.000000 16 O 2.798025 2.798025 3.295019 2.468933 1.444366 17 H 2.717981 1.101483 1.752193 3.724758 2.492245 18 H 1.092773 3.619275 4.656996 3.255964 2.615601 19 H 1.101483 2.717981 3.783885 3.724758 2.492245 16 17 18 19 16 O 0.000000 17 H 2.902187 0.000000 18 H 3.295019 3.783885 0.000000 19 H 2.902187 2.415206 1.752193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525330 0.7295641 0.6748245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3863522822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614775429923E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930794 -0.001170149 -0.002913010 2 6 0.001441052 0.000728260 -0.003055548 3 6 0.002934014 0.000523633 0.009303010 4 6 0.002934010 -0.000523633 0.009303009 5 6 0.001441050 -0.000728261 -0.003055546 6 6 -0.000930796 0.001170148 -0.002913008 7 1 0.000057424 0.000074334 -0.000181187 8 1 -0.000040178 0.000057420 -0.000236339 9 1 -0.000040178 -0.000057420 -0.000236339 10 1 0.000057423 -0.000074334 -0.000181186 11 6 0.017351286 0.012472129 0.023192568 12 6 0.017351294 -0.012472131 0.023192574 13 1 0.001785655 -0.001196116 0.002933128 14 8 -0.003378324 0.000000003 -0.017391345 15 16 -0.031693223 -0.000000001 -0.040967101 16 8 -0.009504870 0.000000003 -0.001780384 17 1 -0.000310249 0.001351580 0.001026789 18 1 0.001785654 0.001196116 0.002933127 19 1 -0.000310249 -0.001351580 0.001026788 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967101 RMS 0.009686283 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615965 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66397 # 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 -2.908612 0.700248 0.416682 2 6 0 -1.824389 1.409575 -0.110388 3 6 0 -0.720311 0.709873 -0.608711 4 6 0 -0.720311 -0.709873 -0.608711 5 6 0 -1.824389 -1.409575 -0.110388 6 6 0 -2.908612 -0.700248 0.416682 7 1 0 -3.751132 1.241127 0.845859 8 1 0 -1.820776 2.497573 -0.092645 9 1 0 -1.820776 -2.497573 -0.092645 10 1 0 -3.751132 -1.241127 0.845859 11 6 0 0.641374 -1.271253 -0.807753 12 6 0 0.641374 1.271253 -0.807753 13 1 0 0.745760 2.320330 -0.516180 14 8 0 1.380087 0.000000 1.635666 15 16 0 1.645501 0.000000 0.211072 16 8 0 3.033827 0.000000 -0.188375 17 1 0 0.994274 1.217778 -1.851214 18 1 0 0.745761 -2.320330 -0.516180 19 1 0 0.994274 -1.217778 -1.851214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398745 0.000000 3 C 2.416647 1.398891 0.000000 4 C 2.797951 2.441183 1.419746 0.000000 5 C 2.429958 2.819150 2.441183 1.398891 0.000000 6 C 1.400496 2.429958 2.797951 2.416647 1.398745 7 H 1.089304 2.157573 3.403510 3.886907 3.413644 8 H 2.161754 1.088149 2.161763 3.430023 3.907190 9 H 3.415971 3.907190 3.430023 2.161763 1.088149 10 H 2.159391 3.413644 3.886907 3.403510 2.157573 11 C 4.241280 3.708523 2.412191 1.486254 2.566211 12 C 3.798380 2.566211 1.486254 2.412191 3.708523 13 H 4.104794 2.756776 2.179794 3.367500 4.547804 14 O 4.513226 3.912067 3.154809 3.154809 3.912067 15 S 4.612220 3.759039 2.602505 2.602505 3.759039 16 O 6.014069 5.059174 3.843716 3.843716 5.059174 17 H 4.543535 3.318452 2.177518 2.863470 4.228277 18 H 4.832035 4.547804 3.367500 2.179794 2.756775 19 H 4.904559 4.228277 2.863470 2.177518 3.318452 6 7 8 9 10 6 C 0.000000 7 H 2.159391 0.000000 8 H 3.415971 2.487111 0.000000 9 H 2.161754 4.311026 4.995147 0.000000 10 H 1.089304 2.482254 4.311026 2.487111 0.000000 11 C 3.798380 5.323589 4.558247 2.842081 4.693554 12 C 4.241280 4.693554 2.842081 4.558247 5.323589 13 H 4.832035 4.820983 2.607280 5.475279 5.895860 14 O 4.513226 5.337940 4.412534 4.412534 5.337940 15 S 4.612220 5.573778 4.283129 4.283129 5.573778 16 O 6.014069 6.974647 5.460239 5.460239 6.974647 17 H 4.904559 5.458354 3.557380 4.982059 5.986593 18 H 4.104794 5.895860 5.475279 2.607280 4.820983 19 H 4.543535 5.986594 4.982059 3.557380 5.458354 11 12 13 14 15 11 C 0.000000 12 C 2.542507 0.000000 13 H 3.604911 1.093834 0.000000 14 O 2.851679 2.851679 3.227497 0.000000 15 S 1.913729 1.913729 2.592751 1.449108 0.000000 16 O 2.779126 2.779126 3.275154 2.462109 1.444647 17 H 2.721879 1.102819 1.749199 3.713511 2.481955 18 H 1.093834 3.604911 4.640660 3.227497 2.592751 19 H 1.102819 2.721879 3.789761 3.713511 2.481955 16 17 18 19 16 O 0.000000 17 H 2.899619 0.000000 18 H 3.275154 3.789761 0.000000 19 H 2.899619 2.435556 1.749199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708531 0.7320526 0.6760780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7734710025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656342674700E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 -0.000739213 -0.000862478 -0.003165682 2 6 0.001298406 0.000790954 -0.002608537 3 6 0.003325009 0.000512762 0.009192591 4 6 0.003325005 -0.000512762 0.009192591 5 6 0.001298404 -0.000790956 -0.002608535 6 6 -0.000739215 0.000862476 -0.003165680 7 1 0.000024316 0.000055857 -0.000243724 8 1 -0.000046481 0.000064384 -0.000260029 9 1 -0.000046481 -0.000064384 -0.000260028 10 1 0.000024316 -0.000055857 -0.000243723 11 6 0.014362320 0.009372237 0.020697195 12 6 0.014362328 -0.009372239 0.020697201 13 1 0.001535864 -0.000983026 0.002797719 14 8 -0.004020881 0.000000003 -0.016224195 15 16 -0.026603152 0.000000000 -0.035943104 16 8 -0.008581827 0.000000003 -0.002788122 17 1 -0.000157291 0.001356163 0.001068172 18 1 0.001535863 0.000983026 0.002797718 19 1 -0.000157292 -0.001356163 0.001068172 ------------------------------------------------------------------- Cartesian Forces: Max 0.035943104 RMS 0.008446441 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738286 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90817 # 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 -2.909094 0.699710 0.414294 2 6 0 -1.823486 1.410160 -0.112117 3 6 0 -0.717812 0.710226 -0.602093 4 6 0 -0.717812 -0.710226 -0.602093 5 6 0 -1.823485 -1.410160 -0.112117 6 6 0 -2.909094 -0.699710 0.414294 7 1 0 -3.751081 1.241524 0.843445 8 1 0 -1.821199 2.498146 -0.094986 9 1 0 -1.821199 -2.498146 -0.094986 10 1 0 -3.751081 -1.241524 0.843444 11 6 0 0.650736 -1.265595 -0.793618 12 6 0 0.650736 1.265595 -0.793618 13 1 0 0.757809 2.312877 -0.492647 14 8 0 1.377731 0.000000 1.627210 15 16 0 1.638965 0.000000 0.201984 16 8 0 3.029447 0.000000 -0.190183 17 1 0 0.993489 1.229608 -1.842475 18 1 0 0.757809 -2.312877 -0.492647 19 1 0 0.993489 -1.229608 -1.842475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400140 0.000000 3 C 2.415547 1.397318 0.000000 4 C 2.796905 2.441030 1.420453 0.000000 5 C 2.430474 2.820320 2.441030 1.397318 0.000000 6 C 1.399420 2.430474 2.796905 2.415547 1.400140 7 H 1.089346 2.158046 3.401849 3.885824 3.414696 8 H 2.162696 1.088124 2.161314 3.430492 3.908344 9 H 3.416016 3.908344 3.430492 2.161314 1.088124 10 H 2.159052 3.414696 3.885824 3.401849 2.158046 11 C 4.241918 3.707543 2.411115 1.489308 2.570431 12 C 3.801535 2.570431 1.489308 2.411115 3.707543 13 H 4.107436 2.760939 2.181267 3.365797 4.546305 14 O 4.509726 3.906609 3.140942 3.140942 3.906609 15 S 4.606464 3.751769 2.589471 2.589471 3.751769 16 O 6.010096 5.054265 3.836149 3.836149 5.054265 17 H 4.539158 3.310904 2.176432 2.868808 4.230586 18 H 4.831605 4.546305 3.365797 2.181267 2.760939 19 H 4.903614 4.230586 2.868808 2.176432 3.310904 6 7 8 9 10 6 C 0.000000 7 H 2.159052 0.000000 8 H 3.416016 2.486804 0.000000 9 H 2.162696 4.311639 4.996292 0.000000 10 H 1.089346 2.483049 4.311639 2.486804 0.000000 11 C 3.801535 5.323684 4.556785 2.849164 4.696440 12 C 4.241918 4.696440 2.849164 4.556785 5.323684 13 H 4.831605 4.823176 2.616055 5.473149 5.894828 14 O 4.509726 5.334828 4.409064 4.409064 5.334828 15 S 4.606464 5.568254 4.278044 4.278044 5.568254 16 O 6.010096 6.970318 5.456974 5.456974 6.970318 17 H 4.903614 5.452087 3.547587 4.987218 5.985951 18 H 4.107436 5.894828 5.473149 2.616055 4.823176 19 H 4.539158 5.985951 4.987218 3.547587 5.452087 11 12 13 14 15 11 C 0.000000 12 C 2.531189 0.000000 13 H 3.592702 1.094920 0.000000 14 O 2.826776 2.826776 3.198046 0.000000 15 S 1.889325 1.889325 2.570671 1.448970 0.000000 16 O 2.761182 2.761183 3.255952 2.455827 1.444727 17 H 2.728299 1.104026 1.746726 3.701120 2.471515 18 H 1.094920 3.592702 4.625754 3.198046 2.570671 19 H 1.104026 2.728299 3.798260 3.701120 2.471515 16 17 18 19 16 O 0.000000 17 H 2.896054 0.000000 18 H 3.255952 3.798260 0.000000 19 H 2.896053 2.459217 1.746726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889177 0.7346403 0.6772596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1600821242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692443548689E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587633 -0.000609300 -0.003376486 2 6 0.001176960 0.000804928 -0.002139145 3 6 0.003526970 0.000477070 0.008942489 4 6 0.003526967 -0.000477070 0.008942489 5 6 0.001176958 -0.000804929 -0.002139144 6 6 -0.000587634 0.000609299 -0.003376484 7 1 -0.000012848 0.000037387 -0.000310384 8 1 -0.000049768 0.000066618 -0.000277467 9 1 -0.000049768 -0.000066618 -0.000277467 10 1 -0.000012848 -0.000037387 -0.000310384 11 6 0.011309619 0.006129097 0.017934660 12 6 0.011309626 -0.006129101 0.017934665 13 1 0.001248636 -0.000757377 0.002618859 14 8 -0.004560593 0.000000003 -0.014648368 15 16 -0.021119138 0.000000000 -0.030446742 16 8 -0.007419288 0.000000003 -0.003798603 17 1 -0.000062428 0.001374058 0.001054328 18 1 0.001248636 0.000757377 0.002618858 19 1 -0.000062429 -0.001374057 0.001054327 ------------------------------------------------------------------- Cartesian Forces: Max 0.030446742 RMS 0.007131839 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978843 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15231 # 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 -2.909560 0.699269 0.411313 2 6 0 -1.822520 1.410843 -0.113747 3 6 0 -0.714765 0.710606 -0.594558 4 6 0 -0.714764 -0.710606 -0.594558 5 6 0 -1.822520 -1.410843 -0.113747 6 6 0 -2.909560 -0.699269 0.411313 7 1 0 -3.751425 1.241810 0.839896 8 1 0 -1.821720 2.498826 -0.097880 9 1 0 -1.821720 -2.498826 -0.097880 10 1 0 -3.751425 -1.241810 0.839896 11 6 0 0.659190 -1.261677 -0.779362 12 6 0 0.659190 1.261677 -0.779362 13 1 0 0.768964 2.306454 -0.466882 14 8 0 1.374648 0.000000 1.618358 15 16 0 1.633043 0.000000 0.193063 16 8 0 3.025091 0.000000 -0.192961 17 1 0 0.993233 1.243797 -1.832557 18 1 0 0.768964 -2.306454 -0.466882 19 1 0 0.993234 -1.243797 -1.832557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401315 0.000000 3 C 2.414339 1.395934 0.000000 4 C 2.795827 2.441075 1.421212 0.000000 5 C 2.431032 2.821686 2.441075 1.395934 0.000000 6 C 1.398538 2.431032 2.795827 2.414339 1.401315 7 H 1.089390 2.158398 3.400168 3.884700 3.415652 8 H 2.163580 1.088099 2.160965 3.431107 3.909702 9 H 3.416209 3.909702 3.431107 2.160965 1.088099 10 H 2.158751 3.415652 3.884700 3.400168 2.158398 11 C 4.242522 3.707329 2.410768 1.491839 2.573748 12 C 3.803943 2.573748 1.491839 2.410768 3.707329 13 H 4.109234 2.764527 2.182769 3.364580 4.545194 14 O 4.505593 3.900327 3.125317 3.125317 3.900327 15 S 4.601288 3.745067 2.576336 2.576336 3.745067 16 O 6.006181 5.049365 3.827892 3.827892 5.049365 17 H 4.534673 3.303131 2.175820 2.875689 4.234370 18 H 4.830852 4.545194 3.364580 2.182769 2.764527 19 H 4.903290 4.234370 2.875690 2.175820 3.303131 6 7 8 9 10 6 C 0.000000 7 H 2.158751 0.000000 8 H 3.416209 2.486619 0.000000 9 H 2.163580 4.312255 4.997653 0.000000 10 H 1.089390 2.483620 4.312255 2.486619 0.000000 11 C 3.803943 5.323812 4.556393 2.854798 4.698502 12 C 4.242522 4.698502 2.854798 4.556393 5.323812 13 H 4.830852 4.824422 2.623892 5.471610 5.893366 14 O 4.505593 5.331484 4.405267 4.405267 5.331484 15 S 4.601288 5.563541 4.273660 4.273660 5.563541 16 O 6.006181 6.966352 5.453875 5.453875 6.966352 17 H 4.903290 5.445530 3.536688 4.994026 5.985986 18 H 4.109234 5.893366 5.471610 2.623892 4.824422 19 H 4.534673 5.985986 4.994026 3.536688 5.445530 11 12 13 14 15 11 C 0.000000 12 C 2.523354 0.000000 13 H 3.583469 1.096017 0.000000 14 O 2.802280 2.802280 3.167777 0.000000 15 S 1.867037 1.867037 2.549880 1.448529 0.000000 16 O 2.744664 2.744664 3.238035 2.450478 1.444580 17 H 2.738285 1.105045 1.744879 3.687997 2.461610 18 H 1.096017 3.583469 4.612907 3.167777 2.549880 19 H 1.105045 2.738285 3.810466 3.687997 2.461610 16 17 18 19 16 O 0.000000 17 H 2.892015 0.000000 18 H 3.238035 3.810466 0.000000 19 H 2.892015 2.487595 1.744879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063335 0.7373062 0.6783214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5368077194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722999516483E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498186 -0.000411258 -0.003532008 2 6 0.001063261 0.000769937 -0.001656537 3 6 0.003533992 0.000426549 0.008528001 4 6 0.003533989 -0.000426549 0.008528000 5 6 0.001063259 -0.000769938 -0.001656535 6 6 -0.000498187 0.000411257 -0.003532006 7 1 -0.000053869 0.000020160 -0.000378081 8 1 -0.000050200 0.000063920 -0.000284163 9 1 -0.000050200 -0.000063920 -0.000284163 10 1 -0.000053869 -0.000020160 -0.000378081 11 6 0.008351302 0.002988157 0.015055401 12 6 0.008351308 -0.002988160 0.015055406 13 1 0.000938422 -0.000535961 0.002396103 14 8 -0.004928942 0.000000003 -0.012714164 15 16 -0.015530296 0.000000000 -0.024779625 16 8 -0.006060409 0.000000003 -0.004754368 17 1 -0.000024897 0.001392592 0.000995359 18 1 0.000938422 0.000535960 0.002396102 19 1 -0.000024898 -0.001392592 0.000995358 ------------------------------------------------------------------- Cartesian Forces: Max 0.024779625 RMS 0.005829201 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350113 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39633 # 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 -2.910073 0.698913 0.407593 2 6 0 -1.821480 1.411608 -0.115210 3 6 0 -0.711179 0.711004 -0.586002 4 6 0 -0.711179 -0.711004 -0.586002 5 6 0 -1.821480 -1.411608 -0.115210 6 6 0 -2.910073 -0.698914 0.407593 7 1 0 -3.752369 1.241959 0.834801 8 1 0 -1.822338 2.499594 -0.101353 9 1 0 -1.822338 -2.499594 -0.101353 10 1 0 -3.752369 -1.241959 0.834801 11 6 0 0.666440 -1.260017 -0.765140 12 6 0 0.666440 1.260017 -0.765141 13 1 0 0.778565 2.301437 -0.438792 14 8 0 1.370742 0.000000 1.609298 15 16 0 1.628042 0.000000 0.184491 16 8 0 3.020951 0.000000 -0.197008 17 1 0 0.993088 1.261036 -1.821597 18 1 0 0.778566 -2.301437 -0.438792 19 1 0 0.993088 -1.261036 -1.821597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402245 0.000000 3 C 2.412988 1.394725 0.000000 4 C 2.794679 2.441289 1.422008 0.000000 5 C 2.431596 2.823216 2.441289 1.394725 0.000000 6 C 1.397827 2.431596 2.794679 2.412988 1.402245 7 H 1.089435 2.158619 3.398445 3.883501 3.416471 8 H 2.164403 1.088074 2.160697 3.431835 3.911226 9 H 3.416525 3.911226 3.431835 2.160697 1.088074 10 H 2.158461 3.416471 3.883501 3.398445 2.158619 11 C 4.243130 3.708063 2.411399 1.493767 2.575875 12 C 3.805468 2.575875 1.493767 2.411399 3.708063 13 H 4.109805 2.767081 2.184145 3.363898 4.544408 14 O 4.500883 3.893179 3.107936 3.107936 3.893179 15 S 4.597036 3.739206 2.563424 2.563424 3.739206 16 O 6.002588 5.044647 3.819114 3.819114 5.044647 17 H 4.529893 3.294878 2.175720 2.884469 4.239879 18 H 4.829547 4.544408 3.363898 2.184145 2.767081 19 H 4.903606 4.239879 2.884469 2.175720 3.294878 6 7 8 9 10 6 C 0.000000 7 H 2.158461 0.000000 8 H 3.416525 2.486574 0.000000 9 H 2.164403 4.312844 4.999187 0.000000 10 H 1.089435 2.483918 4.312844 2.486574 0.000000 11 C 3.805468 5.324055 4.557335 2.858528 4.699576 12 C 4.243130 4.699576 2.858528 4.557335 5.324055 13 H 4.829547 4.824303 2.630177 5.470691 5.891270 14 O 4.500883 5.328093 4.401142 4.401142 5.328093 15 S 4.597036 5.560053 4.270222 4.270222 5.560053 16 O 6.002588 6.963113 5.451106 5.451106 6.963113 17 H 4.903606 5.438398 3.524186 5.002819 5.986718 18 H 4.109805 5.891270 5.470691 2.630177 4.824303 19 H 4.529893 5.986718 5.002819 3.524186 5.438398 11 12 13 14 15 11 C 0.000000 12 C 2.520033 0.000000 13 H 3.578132 1.097102 0.000000 14 O 2.778784 2.778784 3.137189 0.000000 15 S 1.847734 1.847734 2.531147 1.447853 0.000000 16 O 2.730226 2.730226 3.222323 2.446616 1.444207 17 H 2.752908 1.105803 1.743733 3.674762 2.453114 18 H 1.097102 3.578132 4.602874 3.137189 2.531147 19 H 1.105803 2.752909 3.827451 3.674762 2.453114 16 17 18 19 16 O 0.000000 17 H 2.888205 0.000000 18 H 3.222322 3.827451 0.000000 19 H 2.888205 2.522072 1.743733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225199 0.7399889 0.6791911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887727331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748355532944E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494040 -0.000265774 -0.003618934 2 6 0.000940420 0.000689093 -0.001178372 3 6 0.003349070 0.000366588 0.007935601 4 6 0.003349067 -0.000366588 0.007935600 5 6 0.000940418 -0.000689094 -0.001178371 6 6 -0.000494041 0.000265773 -0.003618932 7 1 -0.000097310 0.000005634 -0.000441468 8 1 -0.000047756 0.000056444 -0.000274845 9 1 -0.000047756 -0.000056444 -0.000274845 10 1 -0.000097310 -0.000005634 -0.000441468 11 6 0.005701505 0.000281213 0.012277965 12 6 0.005701510 -0.000281215 0.012277969 13 1 0.000631188 -0.000341722 0.002134840 14 8 -0.005037757 0.000000002 -0.010551323 15 16 -0.010258196 0.000000000 -0.019358726 16 8 -0.004600081 0.000000003 -0.005572754 17 1 -0.000035058 0.001391577 0.000906612 18 1 0.000631187 0.000341721 0.002134840 19 1 -0.000035058 -0.001391577 0.000906611 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358726 RMS 0.004650578 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842463 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64020 # 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 -2.910755 0.698634 0.403023 2 6 0 -1.820392 1.412412 -0.116398 3 6 0 -0.707170 0.711404 -0.576485 4 6 0 -0.707170 -0.711404 -0.576485 5 6 0 -1.820392 -1.412412 -0.116398 6 6 0 -2.910755 -0.698634 0.403023 7 1 0 -3.754173 1.241958 0.827761 8 1 0 -1.823033 2.500399 -0.105270 9 1 0 -1.823033 -2.500399 -0.105270 10 1 0 -3.754173 -1.241958 0.827761 11 6 0 0.672195 -1.260942 -0.751207 12 6 0 0.672195 1.260942 -0.751207 13 1 0 0.785876 2.298114 -0.408781 14 8 0 1.366066 0.000000 1.600381 15 16 0 1.624303 0.000000 0.176518 16 8 0 3.017300 0.000000 -0.202582 17 1 0 0.992551 1.281620 -1.809850 18 1 0 0.785876 -2.298114 -0.408781 19 1 0 0.992551 -1.281620 -1.809850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402914 0.000000 3 C 2.411511 1.393683 0.000000 4 C 2.793462 2.441625 1.422808 0.000000 5 C 2.432120 2.824824 2.441625 1.393683 0.000000 6 C 1.397269 2.432120 2.793462 2.411511 1.402914 7 H 1.089476 2.158704 3.396708 3.882236 3.417108 8 H 2.165146 1.088048 2.160486 3.432619 3.912828 9 H 3.416916 3.912828 3.432619 2.160486 1.088048 10 H 2.158160 3.417108 3.882236 3.396708 2.158704 11 C 4.243786 3.709824 2.413157 1.495048 2.576609 12 C 3.806044 2.576609 1.495048 2.413157 3.709824 13 H 4.108825 2.768138 2.185169 3.363705 4.543801 14 O 4.495882 3.885325 3.089199 3.089199 3.885325 15 S 4.594142 3.734518 2.551250 2.551250 3.734518 16 O 5.999724 5.040397 3.810194 3.810194 5.040397 17 H 4.524652 3.285960 2.176095 2.895235 4.247144 18 H 4.827485 4.543801 3.363705 2.185169 2.768138 19 H 4.904489 4.247144 2.895235 2.176095 3.285960 6 7 8 9 10 6 C 0.000000 7 H 2.158160 0.000000 8 H 3.416916 2.486670 0.000000 9 H 2.165146 4.313362 5.000799 0.000000 10 H 1.089476 2.483916 4.313362 2.486670 0.000000 11 C 3.806044 5.324508 4.559724 2.860010 4.699600 12 C 4.243786 4.699600 2.860010 4.559724 5.324508 13 H 4.827485 4.822505 2.634283 5.470307 5.888395 14 O 4.495882 5.325059 4.396771 4.396771 5.325059 15 S 4.594142 5.558290 4.267965 4.267965 5.558290 16 O 5.999724 6.961101 5.448880 5.448880 6.961101 17 H 4.904489 5.430466 3.509777 5.013659 5.988057 18 H 4.108825 5.888395 5.470307 2.634283 4.822505 19 H 4.524652 5.988057 5.013659 3.509777 5.430466 11 12 13 14 15 11 C 0.000000 12 C 2.521883 0.000000 13 H 3.577297 1.098138 0.000000 14 O 2.757063 2.757063 3.107198 0.000000 15 S 1.832254 1.832254 2.515326 1.447091 0.000000 16 O 2.718544 2.718544 3.209844 2.444841 1.443661 17 H 2.772719 1.106245 1.743264 3.662203 2.446899 18 H 1.098138 3.577297 4.596228 3.107198 2.515325 19 H 1.106245 2.772719 3.849702 3.662203 2.446899 16 17 18 19 16 O 0.000000 17 H 2.885389 0.000000 18 H 3.209844 3.849702 0.000000 19 H 2.885389 2.563239 1.743264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368333 0.7425684 0.6797799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973453085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769273135405E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589233 -0.000166428 -0.003630612 2 6 0.000792566 0.000572638 -0.000733353 3 6 0.002998555 0.000300839 0.007184492 4 6 0.002998553 -0.000300840 0.007184491 5 6 0.000792564 -0.000572639 -0.000733352 6 6 -0.000589233 0.000166428 -0.003630611 7 1 -0.000139728 -0.000004863 -0.000493159 8 1 -0.000042506 0.000045325 -0.000245614 9 1 -0.000042506 -0.000045326 -0.000245613 10 1 -0.000139728 0.000004863 -0.000493158 11 6 0.003580618 -0.001658312 0.009849355 12 6 0.003580622 0.001658310 0.009849358 13 1 0.000363456 -0.000197388 0.001851255 14 8 -0.004802130 0.000000002 -0.008383157 15 16 -0.005786567 0.000000000 -0.014636984 16 8 -0.003193818 0.000000002 -0.006158424 17 1 -0.000072471 0.001348356 0.000806916 18 1 0.000363456 0.000197388 0.001851255 19 1 -0.000072471 -0.001348356 0.000806916 ------------------------------------------------------------------- Cartesian Forces: Max 0.014636984 RMS 0.003696011 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003449090 at pt 36 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 = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88397 # 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 -2.911790 0.698418 0.397575 2 6 0 -1.819335 1.413189 -0.117199 3 6 0 -0.702975 0.711781 -0.566282 4 6 0 -0.702975 -0.711781 -0.566282 5 6 0 -1.819335 -1.413189 -0.117199 6 6 0 -2.911790 -0.698418 0.397575 7 1 0 -3.757083 1.241824 0.818560 8 1 0 -1.823757 2.501171 -0.109262 9 1 0 -1.823757 -2.501171 -0.109262 10 1 0 -3.757082 -1.241824 0.818560 11 6 0 0.676372 -1.264265 -0.737782 12 6 0 0.676371 1.264265 -0.737782 13 1 0 0.790496 2.296423 -0.377764 14 8 0 1.360943 0.000000 1.592017 15 16 0 1.622039 0.000000 0.169354 16 8 0 3.014399 0.000000 -0.209764 17 1 0 0.991225 1.305057 -1.797624 18 1 0 0.790496 -2.296423 -0.377764 19 1 0 0.991225 -1.305057 -1.797624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403334 0.000000 3 C 2.409993 1.392806 0.000000 4 C 2.792230 2.442014 1.423561 0.000000 5 C 2.432557 2.826377 2.442014 1.392806 0.000000 6 C 1.396837 2.432557 2.792230 2.409993 1.403334 7 H 1.089512 2.158674 3.395041 3.880971 3.417543 8 H 2.165783 1.088020 2.160309 3.433377 3.914370 9 H 3.417319 3.914370 3.433377 2.160309 1.088020 10 H 2.157844 3.417543 3.880971 3.395041 2.158674 11 C 4.244534 3.712470 2.415940 1.495743 2.576015 12 C 3.805801 2.576015 1.495743 2.415940 3.712470 13 H 4.106299 2.767528 2.185654 3.363820 4.543163 14 O 4.491184 3.877201 3.069958 3.069958 3.877201 15 S 4.592982 3.731256 2.540371 2.540371 3.731256 16 O 5.998031 5.036929 3.801658 3.801658 5.036929 17 H 4.518898 3.276396 2.176808 2.907602 4.255812 18 H 4.824639 4.543163 3.363820 2.185654 2.767528 19 H 4.905745 4.255812 2.907602 2.176808 3.276396 6 7 8 9 10 6 C 0.000000 7 H 2.157844 0.000000 8 H 3.417319 2.486876 0.000000 9 H 2.165783 4.313770 5.002341 0.000000 10 H 1.089512 2.483649 4.313770 2.486876 0.000000 11 C 3.805801 5.325242 4.563352 2.859303 4.698746 12 C 4.244534 4.698746 2.859303 4.563352 5.325242 13 H 4.824640 4.819111 2.635968 5.470220 5.884798 14 O 4.491184 5.323021 4.392325 4.392325 5.323021 15 S 4.592982 5.558646 4.266965 4.266965 5.558646 16 O 5.998030 6.960786 5.447358 5.447358 6.960786 17 H 4.905745 5.421701 3.493619 5.026137 5.989778 18 H 4.106299 5.884798 5.470220 2.635968 4.819111 19 H 4.518898 5.989778 5.026137 3.493619 5.421701 11 12 13 14 15 11 C 0.000000 12 C 2.528531 0.000000 13 H 3.580662 1.099084 0.000000 14 O 2.737694 2.737694 3.078799 0.000000 15 S 1.820865 1.820865 2.502871 1.446424 0.000000 16 O 2.709897 2.709897 3.201176 2.445472 1.443051 17 H 2.797108 1.106374 1.743302 3.650963 2.443379 18 H 1.099084 3.580662 4.592846 3.078799 2.502871 19 H 1.106374 2.797108 3.876461 3.650963 2.443379 16 17 18 19 16 O 0.000000 17 H 2.884044 0.000000 18 H 3.201176 3.876461 0.000000 19 H 2.884044 2.610113 1.743302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489475 0.7448883 0.6800154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483516448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786695895857E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773762 -0.000103094 -0.003575024 2 6 0.000613073 0.000438832 -0.000353506 3 6 0.002539862 0.000234923 0.006339139 4 6 0.002539861 -0.000234923 0.006339139 5 6 0.000613072 -0.000438832 -0.000353505 6 6 -0.000773763 0.000103094 -0.003575022 7 1 -0.000176418 -0.000010819 -0.000526631 8 1 -0.000035252 0.000032916 -0.000197583 9 1 -0.000035252 -0.000032916 -0.000197583 10 1 -0.000176418 0.000010819 -0.000526631 11 6 0.002097509 -0.002682215 0.007928437 12 6 0.002097511 0.002682214 0.007928440 13 1 0.000167014 -0.000111994 0.001570302 14 8 -0.004189998 0.000000002 -0.006449267 15 16 -0.002441864 -0.000000001 -0.010897878 16 8 -0.002008284 0.000000002 -0.006447340 17 1 -0.000111953 0.001250791 0.000712105 18 1 0.000167014 0.000111993 0.001570302 19 1 -0.000111953 -0.001250791 0.000712104 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897878 RMS 0.002990670 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196235 at pt 36 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 = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12781 # 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 -2.913401 0.698250 0.391274 2 6 0 -1.818429 1.413872 -0.117545 3 6 0 -0.698872 0.712112 -0.555739 4 6 0 -0.698872 -0.712112 -0.555739 5 6 0 -1.818429 -1.413872 -0.117545 6 6 0 -2.913401 -0.698250 0.391274 7 1 0 -3.761258 1.241608 0.807208 8 1 0 -1.824454 2.501838 -0.112821 9 1 0 -1.824454 -2.501838 -0.112821 10 1 0 -3.761258 -1.241608 0.807208 11 6 0 0.679187 -1.269271 -0.724876 12 6 0 0.679187 1.269271 -0.724876 13 1 0 0.792683 2.295882 -0.346695 14 8 0 1.355937 0.000000 1.584474 15 16 0 1.621216 0.000000 0.163053 16 8 0 3.012346 0.000000 -0.218445 17 1 0 0.988993 1.330192 -1.785123 18 1 0 0.792683 -2.295882 -0.346695 19 1 0 0.988993 -1.330192 -1.785123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403558 0.000000 3 C 2.408561 1.392081 0.000000 4 C 2.791075 2.442383 1.424225 0.000000 5 C 2.432884 2.827745 2.442383 1.392081 0.000000 6 C 1.396501 2.432884 2.791075 2.408561 1.403558 7 H 1.089542 2.158571 3.393553 3.879802 3.417796 8 H 2.166298 1.087993 2.160146 3.434034 3.915718 9 H 3.417672 3.915718 3.434034 2.160146 1.087993 10 H 2.157525 3.417796 3.879802 3.393553 2.158571 11 C 4.245424 3.715669 2.419408 1.496021 2.574460 12 C 3.805068 2.574460 1.496021 2.419408 3.715669 13 H 4.102693 2.765566 2.185580 3.363996 4.542323 14 O 4.487597 3.869432 3.051206 3.051206 3.869432 15 S 4.593734 3.729468 2.531121 2.531121 3.729468 16 O 5.997816 5.034442 3.793944 3.793944 5.034442 17 H 4.512731 3.266411 2.177681 2.920836 4.265246 18 H 4.821254 4.542323 3.363996 2.185580 2.765566 19 H 4.907134 4.265246 2.920836 2.177681 3.266411 6 7 8 9 10 6 C 0.000000 7 H 2.157525 0.000000 8 H 3.417672 2.487136 0.000000 9 H 2.166298 4.314054 5.003677 0.000000 10 H 1.089542 2.483217 4.314054 2.487136 0.000000 11 C 3.805068 5.326289 4.567723 2.856930 4.697404 12 C 4.245424 4.697404 2.856930 4.567723 5.326289 13 H 4.821254 4.814703 2.635625 5.470121 5.880792 14 O 4.487597 5.322727 4.388039 4.388039 5.322727 15 S 4.593734 5.561255 4.267077 4.267077 5.561255 16 O 5.997816 6.962419 5.446557 5.446557 6.962419 17 H 4.907134 5.412293 3.476325 5.039498 5.991597 18 H 4.102692 5.880792 5.470121 2.635625 4.814703 19 H 4.512731 5.991597 5.039498 3.476325 5.412293 11 12 13 14 15 11 C 0.000000 12 C 2.538542 0.000000 13 H 3.586951 1.099924 0.000000 14 O 2.720687 2.720687 3.052498 0.000000 15 S 1.812977 1.812977 2.493469 1.445964 0.000000 16 O 2.703915 2.703915 3.196002 2.448307 1.442492 17 H 2.824414 1.106262 1.743608 3.641187 2.442234 18 H 1.099924 3.586951 4.591764 3.052498 2.493469 19 H 1.106262 2.824414 3.905897 3.641187 2.442234 16 17 18 19 16 O 0.000000 17 H 2.884068 0.000000 18 H 3.196002 3.905897 0.000000 19 H 2.884068 2.660384 1.743608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591384 0.7468156 0.6798693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6398482560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801420222810E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 -0.001011309 -0.000064606 -0.003473161 2 6 0.000409145 0.000307532 -0.000058837 3 6 0.002043262 0.000176411 0.005486227 4 6 0.002043261 -0.000176412 0.005486227 5 6 0.000409144 -0.000307532 -0.000058836 6 6 -0.001011309 0.000064606 -0.003473160 7 1 -0.000203895 -0.000012958 -0.000540080 8 1 -0.000027856 0.000021699 -0.000138326 9 1 -0.000027856 -0.000021699 -0.000138325 10 1 -0.000203895 0.000012958 -0.000540080 11 6 0.001181081 -0.002928409 0.006500298 12 6 0.001181082 0.002928408 0.006500300 13 1 0.000048881 -0.000075150 0.001312927 14 8 -0.003251781 0.000000001 -0.004870944 15 16 -0.000219560 -0.000000001 -0.008118724 16 8 -0.001133588 0.000000002 -0.006446375 17 1 -0.000136844 0.001106687 0.000628970 18 1 0.000048881 0.000075150 0.001312927 19 1 -0.000136844 -0.001106687 0.000628970 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118724 RMS 0.002479109 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017599 at pt 36 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37178 # 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 -2.915804 0.698114 0.384126 2 6 0 -1.817802 1.414420 -0.117432 3 6 0 -0.695087 0.712391 -0.545103 4 6 0 -0.695087 -0.712391 -0.545103 5 6 0 -1.817802 -1.414420 -0.117432 6 6 0 -2.915804 -0.698114 0.384126 7 1 0 -3.766788 1.241369 0.793819 8 1 0 -1.825105 2.502364 -0.115488 9 1 0 -1.825105 -2.502364 -0.115488 10 1 0 -3.766788 -1.241369 0.793819 11 6 0 0.681012 -1.275084 -0.712328 12 6 0 0.681012 1.275084 -0.712328 13 1 0 0.793149 2.295852 -0.316198 14 8 0 1.351734 0.000000 1.577833 15 16 0 1.621630 0.000000 0.157536 16 8 0 3.011068 0.000000 -0.228434 17 1 0 0.985990 1.355739 -1.772397 18 1 0 0.793149 -2.295852 -0.316198 19 1 0 0.985990 -1.355739 -1.772397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.407333 1.391487 0.000000 4 C 2.790084 2.442686 1.424782 0.000000 5 C 2.433098 2.828840 2.442686 1.391487 0.000000 6 C 1.396228 2.433098 2.790084 2.407333 1.403660 7 H 1.089564 2.158442 3.392326 3.878819 3.417915 8 H 2.166692 1.087970 2.159980 3.434554 3.916792 9 H 3.417938 3.916792 3.434554 2.159980 1.087970 10 H 2.157225 3.417915 3.878819 3.392326 2.158442 11 C 4.246505 3.719060 2.423153 1.496074 2.572428 12 C 3.804233 2.572428 1.496074 2.423153 3.719060 13 H 4.098725 2.762878 2.185084 3.364041 4.541221 14 O 4.485998 3.862702 3.033783 3.033783 3.862702 15 S 4.596412 3.729059 2.523565 2.523565 3.729059 16 O 5.999200 5.032980 3.787264 3.787264 5.032980 17 H 4.506335 3.256318 2.178571 2.934184 4.274803 18 H 4.817739 4.541221 3.364041 2.185084 2.762878 19 H 4.908452 4.274803 2.934184 2.178571 3.256318 6 7 8 9 10 6 C 0.000000 7 H 2.157225 0.000000 8 H 3.417938 2.487384 0.000000 9 H 2.166692 4.314222 5.004728 0.000000 10 H 1.089564 2.482738 4.314222 2.487384 0.000000 11 C 3.804233 5.327658 4.572304 2.853604 4.696013 12 C 4.246505 4.696013 2.853604 4.572304 5.327658 13 H 4.817739 4.810103 2.634044 5.469773 5.876827 14 O 4.485998 5.324936 4.384230 4.384230 5.324936 15 S 4.596412 5.566049 4.268062 4.268062 5.566049 16 O 5.999200 6.966013 5.446389 5.446389 6.966013 17 H 4.908452 5.402541 3.458664 5.052976 5.993274 18 H 4.098725 5.876827 5.469773 2.634044 4.810103 19 H 4.506335 5.993274 5.052976 3.458664 5.402541 11 12 13 14 15 11 C 0.000000 12 C 2.550169 0.000000 13 H 3.594590 1.100663 0.000000 14 O 2.705650 2.705650 3.028251 0.000000 15 S 1.807558 1.807558 2.486311 1.445713 0.000000 16 O 2.699843 2.699843 3.193400 2.452751 1.442051 17 H 2.852717 1.106013 1.743994 3.632608 2.442685 18 H 1.100663 3.594590 4.591704 3.028251 2.486311 19 H 1.106013 2.852717 3.935965 3.632608 2.442685 16 17 18 19 16 O 0.000000 17 H 2.884925 0.000000 18 H 3.193400 3.935965 0.000000 19 H 2.884925 2.711479 1.743994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680595 0.7482666 0.6793454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7790175394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813977909439E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001255320 -0.000041591 -0.003347309 2 6 0.000196582 0.000192746 0.000148039 3 6 0.001565041 0.000130390 0.004696965 4 6 0.001565041 -0.000130390 0.004696964 5 6 0.000196581 -0.000192746 0.000148039 6 6 -0.001255320 0.000041592 -0.003347308 7 1 -0.000221255 -0.000012727 -0.000536879 8 1 -0.000022550 0.000012928 -0.000078595 9 1 -0.000022550 -0.000012928 -0.000078595 10 1 -0.000221255 0.000012727 -0.000536879 11 6 0.000656083 -0.002692278 0.005437150 12 6 0.000656084 0.002692278 0.005437152 13 1 -0.000008349 -0.000066991 0.001087404 14 8 -0.002094994 0.000000001 -0.003623254 15 16 0.001122211 -0.000000001 -0.006081808 16 8 -0.000558342 0.000000001 -0.006220987 17 1 -0.000144670 0.000937632 0.000556249 18 1 -0.000008349 0.000066991 0.001087404 19 1 -0.000144670 -0.000937633 0.000556249 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220987 RMS 0.002092411 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005771476 at pt 36 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61583 # 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 -2.919171 0.697997 0.376105 2 6 0 -1.817576 1.414814 -0.116899 3 6 0 -0.691779 0.712620 -0.534496 4 6 0 -0.691779 -0.712620 -0.534496 5 6 0 -1.817576 -1.414814 -0.116899 6 6 0 -2.919171 -0.697997 0.376105 7 1 0 -3.773706 1.241154 0.778513 8 1 0 -1.825754 2.502739 -0.116978 9 1 0 -1.825754 -2.502739 -0.116978 10 1 0 -3.773706 -1.241154 0.778513 11 6 0 0.682164 -1.280988 -0.699979 12 6 0 0.682164 1.280988 -0.699979 13 1 0 0.792622 2.295817 -0.286675 14 8 0 1.349062 0.000000 1.572129 15 16 0 1.623045 0.000000 0.152715 16 8 0 3.010404 0.000000 -0.239534 17 1 0 0.982422 1.380587 -1.759473 18 1 0 0.792622 -2.295817 -0.286675 19 1 0 0.982422 -1.380587 -1.759473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406384 1.391001 0.000000 4 C 2.789320 2.442904 1.425240 0.000000 5 C 2.433215 2.829628 2.442904 1.391001 0.000000 6 C 1.395994 2.433215 2.789320 2.406384 1.403706 7 H 1.089579 2.158324 3.391403 3.878080 3.417949 8 H 2.166976 1.087956 2.159802 3.434931 3.917561 9 H 3.418099 3.917561 3.434931 2.159802 1.087956 10 H 2.156959 3.417949 3.878080 3.391403 2.158324 11 C 4.247817 3.722369 2.426845 1.496043 2.570329 12 C 3.803610 2.570329 1.496043 2.426845 3.722369 13 H 4.095084 2.760095 2.184348 3.363860 4.539905 14 O 4.487258 3.857734 3.018398 3.018398 3.857734 15 S 4.600959 3.729915 2.517637 2.517637 3.729915 16 O 6.002172 5.032507 3.781665 3.781665 5.032507 17 H 4.499895 3.246416 2.179380 2.947038 4.283959 18 H 4.814520 4.539905 3.363860 2.184348 2.760095 19 H 4.909545 4.283959 2.947038 2.179380 3.246415 6 7 8 9 10 6 C 0.000000 7 H 2.156959 0.000000 8 H 3.418099 2.487573 0.000000 9 H 2.166976 4.314297 5.005478 0.000000 10 H 1.089579 2.482308 4.314297 2.487573 0.000000 11 C 3.803610 5.329345 4.576694 2.849950 4.694923 12 C 4.247817 4.694923 2.849950 4.576694 5.329345 13 H 4.814520 4.806068 2.632015 5.469079 5.873342 14 O 4.487258 5.330388 4.381351 4.381351 5.330388 15 S 4.600959 5.572881 4.269736 4.269736 5.572881 16 O 6.002172 6.971444 5.446755 5.446755 6.971444 17 H 4.909545 5.392733 3.441347 5.065951 5.994636 18 H 4.095084 5.873342 5.469079 2.632015 4.806068 19 H 4.499895 5.994636 5.065951 3.441347 5.392733 11 12 13 14 15 11 C 0.000000 12 C 2.561976 0.000000 13 H 3.602299 1.101317 0.000000 14 O 2.692240 2.692240 3.005919 0.000000 15 S 1.803684 1.803684 2.480613 1.445614 0.000000 16 O 2.696969 2.696969 3.192422 2.458085 1.441744 17 H 2.880393 1.105713 1.744364 3.624916 2.443948 18 H 1.101317 3.602299 4.591634 3.005919 2.480613 19 H 1.105713 2.880393 3.964985 3.624916 2.443948 16 17 18 19 16 O 0.000000 17 H 2.885991 0.000000 18 H 3.192422 3.964985 0.000000 19 H 2.885991 2.761174 1.744364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763149 0.7491870 0.6784551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8738320773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824739722509E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 -0.001466318 -0.000027471 -0.003212640 2 6 -0.000008216 0.000101401 0.000275312 3 6 0.001138798 0.000096917 0.004012129 4 6 0.001138797 -0.000096918 0.004012130 5 6 -0.000008217 -0.000101401 0.000275312 6 6 -0.001466318 0.000027472 -0.003212639 7 1 -0.000229426 -0.000011556 -0.000522743 8 1 -0.000020888 0.000006594 -0.000027850 9 1 -0.000020888 -0.000006594 -0.000027850 10 1 -0.000229426 0.000011556 -0.000522743 11 6 0.000354487 -0.002247009 0.004610424 12 6 0.000354487 0.002247008 0.004610425 13 1 -0.000029493 -0.000069494 0.000893687 14 8 -0.000844186 0.000000001 -0.002622732 15 16 0.001865757 -0.000000001 -0.004557093 16 8 -0.000217441 0.000000001 -0.005856539 17 1 -0.000141009 0.000766353 0.000489861 18 1 -0.000029493 0.000069494 0.000893687 19 1 -0.000141009 -0.000766353 0.000489861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856539 RMS 0.001791441 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006347247 at pt 36 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85987 # 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 -2.923590 0.697891 0.367206 2 6 0 -1.817858 1.415056 -0.116028 3 6 0 -0.689056 0.712805 -0.523986 4 6 0 -0.689056 -0.712805 -0.523986 5 6 0 -1.817858 -1.415056 -0.116028 6 6 0 -2.923590 -0.697891 0.367206 7 1 0 -3.781977 1.240991 0.761438 8 1 0 -1.826502 2.502972 -0.117237 9 1 0 -1.826502 -2.502972 -0.117237 10 1 0 -3.781977 -1.240991 0.761438 11 6 0 0.682826 -1.286500 -0.687800 12 6 0 0.682826 1.286500 -0.687800 13 1 0 0.791617 2.295496 -0.258544 14 8 0 1.348618 0.000000 1.567446 15 16 0 1.625250 0.000000 0.148555 16 8 0 3.010176 0.000000 -0.251534 17 1 0 0.978457 1.403832 -1.746474 18 1 0 0.791617 -2.295496 -0.258544 19 1 0 0.978457 -1.403832 -1.746474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403739 0.000000 3 C 2.405740 1.390604 0.000000 4 C 2.788804 2.443035 1.425610 0.000000 5 C 2.433250 2.830113 2.443035 1.390604 0.000000 6 C 1.395783 2.433250 2.788804 2.405740 1.403739 7 H 1.089589 2.158241 3.390789 3.877601 3.417937 8 H 2.167165 1.087951 2.159612 3.435179 3.918038 9 H 3.418159 3.918038 3.435179 2.159612 1.087951 10 H 2.156736 3.417937 3.877601 3.390789 2.158241 11 C 4.249363 3.725420 2.430251 1.496002 2.568438 12 C 3.803385 2.568438 1.496002 2.430251 3.725420 13 H 4.092269 2.757689 2.183521 3.363440 4.538488 14 O 4.492147 3.855261 3.005711 3.005711 3.855261 15 S 4.607256 3.731941 2.513249 2.513249 3.731941 16 O 6.006619 5.032957 3.777121 3.777121 5.032957 17 H 4.493547 3.236952 2.180045 2.958924 4.292303 18 H 4.811932 4.538488 3.363440 2.183521 2.757689 19 H 4.910281 4.292303 2.958924 2.180045 3.236952 6 7 8 9 10 6 C 0.000000 7 H 2.156736 0.000000 8 H 3.418159 2.487679 0.000000 9 H 2.167165 4.314303 5.005944 0.000000 10 H 1.089589 2.481983 4.314303 2.487679 0.000000 11 C 3.803385 5.331319 4.580652 2.846414 4.694340 12 C 4.249363 4.694340 2.846414 4.580652 5.331319 13 H 4.811932 4.803135 2.630127 5.468072 5.870678 14 O 4.492147 5.339729 4.380002 4.380002 5.339729 15 S 4.607256 5.581558 4.272015 4.272015 5.581558 16 O 6.006619 6.978503 5.447602 5.447602 6.978503 17 H 4.910281 5.383109 3.424956 5.077925 5.995535 18 H 4.092269 5.870678 5.468072 2.630127 4.803135 19 H 4.493547 5.995535 5.077925 3.424955 5.383109 11 12 13 14 15 11 C 0.000000 12 C 2.573001 0.000000 13 H 3.609265 1.101893 0.000000 14 O 2.680391 2.680391 2.985597 0.000000 15 S 1.800760 1.800760 2.475878 1.445606 0.000000 16 O 2.694804 2.694804 3.192390 2.463628 1.441558 17 H 2.906213 1.105421 1.744681 3.617987 2.445449 18 H 1.101893 3.609265 4.590991 2.985597 2.475878 19 H 1.105421 2.906213 3.991725 3.617987 2.445449 16 17 18 19 16 O 0.000000 17 H 2.886775 0.000000 18 H 3.192390 3.991725 0.000000 19 H 2.886775 2.807663 1.744681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842377 0.7495388 0.6772132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290189096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834033362353E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001620395 -0.000017993 -0.003076896 2 6 -0.000192639 0.000035146 0.000335403 3 6 0.000780007 0.000072891 0.003446378 4 6 0.000780006 -0.000072892 0.003446377 5 6 -0.000192639 -0.000035145 0.000335403 6 6 -0.001620395 0.000017993 -0.003076896 7 1 -0.000230074 -0.000010395 -0.000502844 8 1 -0.000023129 0.000002149 0.000008489 9 1 -0.000023129 -0.000002149 0.000008490 10 1 -0.000230074 0.000010395 -0.000502844 11 6 0.000165019 -0.001768919 0.003942516 12 6 0.000165019 0.001768919 0.003942518 13 1 -0.000033873 -0.000071384 0.000730421 14 8 0.000381450 0.000000000 -0.001804418 15 16 0.002233408 -0.000000001 -0.003384263 16 8 -0.000040465 0.000000001 -0.005432717 17 1 -0.000132113 0.000609581 0.000427231 18 1 -0.000033873 0.000071384 0.000730421 19 1 -0.000132113 -0.000609581 0.000427231 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432717 RMS 0.001561964 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618568 at pt 36 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10385 # 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 -2.929021 0.697794 0.357504 2 6 0 -1.818716 1.415168 -0.114938 3 6 0 -0.686987 0.712951 -0.513645 4 6 0 -0.686987 -0.712951 -0.513645 5 6 0 -1.818716 -1.415168 -0.114938 6 6 0 -2.929021 -0.697794 0.357504 7 1 0 -3.791440 1.240887 0.742856 8 1 0 -1.827485 2.503087 -0.116448 9 1 0 -1.827485 -2.503087 -0.116448 10 1 0 -3.791440 -1.240888 0.742856 11 6 0 0.683077 -1.291342 -0.675884 12 6 0 0.683077 1.291342 -0.675884 13 1 0 0.790420 2.294816 -0.232283 14 8 0 1.350938 0.000000 1.563901 15 16 0 1.628054 0.000000 0.145069 16 8 0 3.010212 0.000000 -0.264179 17 1 0 0.974208 1.424779 -1.733637 18 1 0 0.790420 -2.294816 -0.232283 19 1 0 0.974208 -1.424779 -1.733637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403782 0.000000 3 C 2.405379 1.390283 0.000000 4 C 2.788516 2.443086 1.425902 0.000000 5 C 2.433225 2.830336 2.443086 1.390283 0.000000 6 C 1.395588 2.433225 2.788516 2.405379 1.403782 7 H 1.089593 2.158199 3.390449 3.877359 3.417906 8 H 2.167278 1.087955 2.159418 3.435317 3.918265 9 H 3.418135 3.918265 3.435317 2.159418 1.087955 10 H 2.156559 3.417906 3.877359 3.390449 2.158199 11 C 4.251094 3.728113 2.433226 1.495972 2.566897 12 C 3.803609 2.566897 1.495972 2.433226 3.728113 13 H 4.090546 2.755928 2.182702 3.362820 4.537107 14 O 4.501151 3.855893 2.996270 2.996270 3.855893 15 S 4.615081 3.735040 2.510302 2.510302 3.735040 16 O 6.012312 5.034235 3.773567 3.773567 5.034235 17 H 4.487379 3.228111 2.180515 2.969485 4.299524 18 H 4.810177 4.537107 3.362820 2.182702 2.755928 19 H 4.910538 4.299524 2.969485 2.180515 3.228111 6 7 8 9 10 6 C 0.000000 7 H 2.156559 0.000000 8 H 3.418135 2.487704 0.000000 9 H 2.167278 4.314263 5.006173 0.000000 10 H 1.089593 2.481775 4.314263 2.487704 0.000000 11 C 3.803609 5.333508 4.584057 2.843275 4.694323 12 C 4.251094 4.694323 2.843275 4.584057 5.333508 13 H 4.810177 4.801573 2.628729 5.466874 5.869032 14 O 4.501151 5.353314 4.380797 4.380797 5.353314 15 S 4.615081 5.591786 4.274878 4.274878 5.591786 16 O 6.012312 6.986873 5.448906 5.448906 6.986873 17 H 4.910538 5.373847 3.409916 5.088508 5.995848 18 H 4.090546 5.869032 5.466874 2.628729 4.801573 19 H 4.487379 5.995848 5.088508 3.409916 5.373847 11 12 13 14 15 11 C 0.000000 12 C 2.582684 0.000000 13 H 3.615084 1.102390 0.000000 14 O 2.670251 2.670251 2.967598 0.000000 15 S 1.798474 1.798474 2.471883 1.445641 0.000000 16 O 2.693069 2.693069 3.192910 2.468818 1.441473 17 H 2.929319 1.105171 1.744937 3.611880 2.446844 18 H 1.102390 3.615084 4.589631 2.967598 2.471883 19 H 1.105171 2.929319 4.015374 3.611880 2.446844 16 17 18 19 16 O 0.000000 17 H 2.886973 0.000000 18 H 3.192910 4.015374 0.000000 19 H 2.886973 2.849558 1.744937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918928 0.7493132 0.6756500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470503913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842184959890E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001710867 -0.000010854 -0.002943588 2 6 -0.000348611 -0.000008136 0.000342755 3 6 0.000492222 0.000054969 0.002996234 4 6 0.000492222 -0.000054969 0.002996234 5 6 -0.000348612 0.000008135 0.000342755 6 6 -0.001710866 0.000010854 -0.002943588 7 1 -0.000225166 -0.000009586 -0.000480536 8 1 -0.000028313 -0.000000919 0.000029618 9 1 -0.000028313 0.000000919 0.000029618 10 1 -0.000225166 0.000009586 -0.000480536 11 6 0.000031530 -0.001344915 0.003401572 12 6 0.000031530 0.001344915 0.003401572 13 1 -0.000032377 -0.000068466 0.000597210 14 8 0.001481536 0.000000000 -0.001140094 15 16 0.002376408 0.000000000 -0.002471202 16 8 0.000028959 0.000000001 -0.005012862 17 1 -0.000121870 0.000476854 0.000368814 18 1 -0.000032376 0.000068466 0.000597209 19 1 -0.000121870 -0.000476854 0.000368814 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012862 RMS 0.001397335 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471595 at pt 47 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34780 # 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 -2.935291 0.697705 0.347177 2 6 0 -1.820161 1.415180 -0.113775 3 6 0 -0.685582 0.713060 -0.503560 4 6 0 -0.685582 -0.713060 -0.503560 5 6 0 -1.820161 -1.415180 -0.113775 6 6 0 -2.935291 -0.697705 0.347177 7 1 0 -3.801801 1.240836 0.723185 8 1 0 -1.828817 2.503111 -0.114960 9 1 0 -1.828817 -2.503111 -0.114960 10 1 0 -3.801801 -1.240836 0.723185 11 6 0 0.682949 -1.295396 -0.664373 12 6 0 0.682949 1.295396 -0.664373 13 1 0 0.789154 2.293835 -0.208271 14 8 0 1.356226 0.000000 1.561553 15 16 0 1.631266 0.000000 0.142268 16 8 0 3.010352 0.000000 -0.277185 17 1 0 0.969768 1.443029 -1.721221 18 1 0 0.789154 -2.293835 -0.208271 19 1 0 0.969768 -1.443029 -1.721221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403838 0.000000 3 C 2.405239 1.390026 0.000000 4 C 2.788404 2.443073 1.426120 0.000000 5 C 2.433162 2.830361 2.443073 1.390026 0.000000 6 C 1.395410 2.433162 2.788404 2.405239 1.403838 7 H 1.089594 2.158193 3.390320 3.877297 3.417868 8 H 2.167336 1.087966 2.159231 3.435368 3.918301 9 H 3.418051 3.918301 3.435368 2.159231 1.087966 10 H 2.156424 3.417868 3.877297 3.390320 2.158193 11 C 4.252922 3.730408 2.435700 1.495946 2.565749 12 C 3.804225 2.565749 1.495946 2.435700 3.730408 13 H 4.089944 2.754903 2.181947 3.362062 4.535885 14 O 4.514268 3.859908 2.990338 2.990338 3.859908 15 S 4.624091 3.739069 2.508652 2.508652 3.739069 16 O 6.018911 5.036198 3.770893 3.770893 5.036198 17 H 4.481435 3.219994 2.180765 2.978524 4.305455 18 H 4.809296 4.535885 3.362062 2.181947 2.754903 19 H 4.910243 4.305455 2.978524 2.180765 3.219994 6 7 8 9 10 6 C 0.000000 7 H 2.156424 0.000000 8 H 3.418051 2.487668 0.000000 9 H 2.167336 4.314196 5.006222 0.000000 10 H 1.089594 2.481672 4.314196 2.487668 0.000000 11 C 3.804225 5.335802 4.586881 2.840669 4.694814 12 C 4.252922 4.694814 2.840669 4.586881 5.335802 13 H 4.809296 4.801384 2.627980 5.465636 5.868423 14 O 4.514268 5.371013 4.384148 4.384148 5.371013 15 S 4.624091 5.603156 4.278306 4.278306 5.603156 16 O 6.018911 6.996131 5.450637 5.450637 6.996131 17 H 4.910243 5.365061 3.396458 5.097467 5.995509 18 H 4.089944 5.868423 5.465636 2.627980 4.801384 19 H 4.481435 5.995509 5.097467 3.396458 5.365061 11 12 13 14 15 11 C 0.000000 12 C 2.590792 0.000000 13 H 3.619653 1.102810 0.000000 14 O 2.661973 2.661973 2.952207 0.000000 15 S 1.796670 1.796670 2.468544 1.445689 0.000000 16 O 2.691611 2.691611 3.193767 2.473276 1.441464 17 H 2.949265 1.104983 1.745139 3.606700 2.447959 18 H 1.102810 3.619653 4.587670 2.952207 2.468544 19 H 1.104983 2.949265 4.035566 3.606700 2.447959 16 17 18 19 16 O 0.000000 17 H 2.886444 0.000000 18 H 3.193767 4.035566 0.000000 19 H 2.886444 2.886058 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991939 0.7485499 0.6738212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309148377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849503042144E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001744869 -0.000005182 -0.002814854 2 6 -0.000472299 -0.000033182 0.000313318 3 6 0.000271428 0.000040979 0.002646773 4 6 0.000271428 -0.000040979 0.002646772 5 6 -0.000472299 0.000033182 0.000313318 6 6 -0.001744869 0.000005182 -0.002814854 7 1 -0.000216798 -0.000009052 -0.000457565 8 1 -0.000034855 -0.000002910 0.000038195 9 1 -0.000034854 0.000002910 0.000038195 10 1 -0.000216798 0.000009053 -0.000457565 11 6 -0.000068041 -0.001004831 0.002975854 12 6 -0.000068041 0.001004831 0.002975854 13 1 -0.000029792 -0.000061579 0.000493151 14 8 0.002389512 0.000000000 -0.000620389 15 16 0.002392934 0.000000000 -0.001765369 16 8 0.000032036 0.000000000 -0.004638444 17 1 -0.000112016 0.000371545 0.000317229 18 1 -0.000029792 0.000061579 0.000493151 19 1 -0.000112016 -0.000371545 0.000317229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638444 RMS 0.001287267 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933975 at pt 47 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59177 # 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 -2.942143 0.697626 0.336458 2 6 0 -1.822137 1.415128 -0.112677 3 6 0 -0.684790 0.713134 -0.493809 4 6 0 -0.684790 -0.713134 -0.493809 5 6 0 -1.822137 -1.415128 -0.112677 6 6 0 -2.942143 -0.697626 0.336458 7 1 0 -3.812691 1.240822 0.702915 8 1 0 -1.830554 2.503075 -0.113167 9 1 0 -1.830554 -2.503075 -0.113167 10 1 0 -3.812691 -1.240822 0.702915 11 6 0 0.682484 -1.298679 -0.653354 12 6 0 0.682484 1.298679 -0.653354 13 1 0 0.787863 2.292656 -0.186597 14 8 0 1.364296 0.000000 1.560338 15 16 0 1.634718 0.000000 0.140124 16 8 0 3.010466 0.000000 -0.290306 17 1 0 0.965233 1.458564 -1.709391 18 1 0 0.787863 -2.292656 -0.186597 19 1 0 0.965233 -1.458564 -1.709391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.405249 1.389825 0.000000 4 C 2.788410 2.443014 1.426268 0.000000 5 C 2.433077 2.830255 2.443014 1.389825 0.000000 6 C 1.395253 2.433077 2.788410 2.405249 1.403903 7 H 1.089590 2.158212 3.390335 3.877352 3.417831 8 H 2.167357 1.087980 2.159063 3.435355 3.918211 9 H 3.417935 3.918211 3.435355 2.159063 1.087980 10 H 2.156323 3.417831 3.877352 3.390335 2.158212 11 C 4.254749 3.732319 2.437680 1.495914 2.564960 12 C 3.805117 2.564960 1.495914 2.437680 3.732319 13 H 4.090312 2.754564 2.181279 3.361229 4.534890 14 O 4.531003 3.867160 2.987781 2.987781 3.867160 15 S 4.633885 3.743841 2.508097 2.508097 3.743841 16 O 6.026033 5.038670 3.768938 3.768938 5.038670 17 H 4.475725 3.212602 2.180798 2.986049 4.310108 18 H 4.809191 4.534890 3.361229 2.181279 2.754564 19 H 4.909403 4.310108 2.986049 2.180798 3.212602 6 7 8 9 10 6 C 0.000000 7 H 2.156323 0.000000 8 H 3.417935 2.487597 0.000000 9 H 2.167357 4.314119 5.006150 0.000000 10 H 1.089590 2.481645 4.314119 2.487597 0.000000 11 C 3.805117 5.338084 4.589172 2.838615 4.695681 12 C 4.254749 4.695681 2.838615 4.589172 5.338084 13 H 4.809191 4.802363 2.627884 5.464479 5.868714 14 O 4.531003 5.392218 4.390110 4.390110 5.392218 15 S 4.633885 5.615215 4.282248 4.282248 5.615215 16 O 6.026033 7.005826 5.452727 5.452727 7.005826 17 H 4.909403 5.356789 3.384577 5.104795 5.994536 18 H 4.090312 5.868714 5.464479 2.627884 4.802363 19 H 4.475725 5.994536 5.104795 3.384577 5.356789 11 12 13 14 15 11 C 0.000000 12 C 2.597358 0.000000 13 H 3.623072 1.103158 0.000000 14 O 2.655535 2.655535 2.939443 0.000000 15 S 1.795250 1.795250 2.465802 1.445730 0.000000 16 O 2.690329 2.690329 3.194838 2.476844 1.441510 17 H 2.966066 1.104864 1.745299 3.602469 2.448739 18 H 1.103158 3.623072 4.585312 2.939443 2.465802 19 H 1.104864 2.966066 4.052408 3.602469 2.448739 16 17 18 19 16 O 0.000000 17 H 2.885167 0.000000 18 H 3.194838 4.052408 0.000000 19 H 2.885167 2.917127 1.745299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060372 0.7473367 0.6718008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856203177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856243454538E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001736511 -0.000000910 -0.002692506 2 6 -0.000563797 -0.000045793 0.000262652 3 6 0.000108641 0.000029931 0.002377850 4 6 0.000108641 -0.000029931 0.002377850 5 6 -0.000563798 0.000045793 0.000262652 6 6 -0.001736511 0.000000911 -0.002692505 7 1 -0.000206784 -0.000008593 -0.000434888 8 1 -0.000041275 -0.000004033 0.000038325 9 1 -0.000041275 0.000004033 0.000038325 10 1 -0.000206785 0.000008593 -0.000434888 11 6 -0.000141625 -0.000748994 0.002653350 12 6 -0.000141625 0.000748994 0.002653351 13 1 -0.000027780 -0.000053537 0.000415292 14 8 0.003082711 0.000000000 -0.000234367 15 16 0.002344102 0.000000000 -0.001228608 16 8 -0.000002218 0.000000000 -0.004327346 17 1 -0.000103165 0.000292373 0.000275085 18 1 -0.000027780 0.000053537 0.000415292 19 1 -0.000103165 -0.000292373 0.000275085 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327346 RMS 0.001216399 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005223971 at pt 47 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83582 # 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 -2.949328 0.697559 0.325559 2 6 0 -1.824551 1.415037 -0.111742 3 6 0 -0.684514 0.713177 -0.484430 4 6 0 -0.684514 -0.713177 -0.484430 5 6 0 -1.824551 -1.415037 -0.111742 6 6 0 -2.949328 -0.697559 0.325559 7 1 0 -3.823777 1.240834 0.682470 8 1 0 -1.832686 2.503002 -0.111387 9 1 0 -1.832686 -2.503002 -0.111387 10 1 0 -3.823777 -1.240834 0.682470 11 6 0 0.681739 -1.301296 -0.642819 12 6 0 0.681739 1.301296 -0.642819 13 1 0 0.786546 2.291363 -0.167032 14 8 0 1.374698 0.000000 1.560083 15 16 0 1.638278 0.000000 0.138560 16 8 0 3.010458 0.000000 -0.303385 17 1 0 0.960691 1.471704 -1.698162 18 1 0 0.786546 -2.291363 -0.167032 19 1 0 0.960691 -1.471704 -1.698162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788483 2.442923 1.426354 0.000000 5 C 2.432985 2.830074 2.442923 1.389672 0.000000 6 C 1.395118 2.432985 2.788483 2.405350 1.403969 7 H 1.089585 2.158246 3.390435 3.877472 3.417796 8 H 2.167356 1.087995 2.158919 3.435297 3.918047 9 H 3.417806 3.918047 3.435297 2.158919 1.087995 10 H 2.156250 3.417796 3.877472 3.390435 2.158246 11 C 4.256503 3.733898 2.439228 1.495867 2.564463 12 C 3.806166 2.564463 1.495867 2.439228 3.733898 13 H 4.091407 2.754784 2.180695 3.360360 4.534125 14 O 4.550586 3.877180 2.988145 2.988145 3.877180 15 S 4.644102 3.749156 2.508406 2.508406 3.749156 16 O 6.033341 5.041465 3.767522 3.767522 5.041465 17 H 4.470234 3.205856 2.180644 2.992248 4.313649 18 H 4.809684 4.534125 3.360360 2.180695 2.754784 19 H 4.908095 4.313649 2.992248 2.180644 3.205856 6 7 8 9 10 6 C 0.000000 7 H 2.156250 0.000000 8 H 3.417806 2.487513 0.000000 9 H 2.167356 4.314042 5.006003 0.000000 10 H 1.089585 2.481668 4.314042 2.487513 0.000000 11 C 3.806166 5.340270 4.591016 2.837049 4.696778 12 C 4.256503 4.696778 2.837049 4.591016 5.340270 13 H 4.809684 4.804201 2.628358 5.463461 5.869681 14 O 4.550586 5.416089 4.398425 4.398425 5.416089 15 S 4.644102 5.627571 4.286617 4.286617 5.627571 16 O 6.033341 7.015579 5.455083 5.455083 7.015579 17 H 4.908095 5.349004 3.374075 5.110684 5.993030 18 H 4.091407 5.869681 5.463461 2.628358 4.804201 19 H 4.470234 5.993030 5.110684 3.374075 5.349004 11 12 13 14 15 11 C 0.000000 12 C 2.602592 0.000000 13 H 3.625543 1.103445 0.000000 14 O 2.650724 2.650724 2.929026 0.000000 15 S 1.794127 1.794127 2.463570 1.445753 0.000000 16 O 2.689149 2.689149 3.196048 2.479561 1.441594 17 H 2.980116 1.104808 1.745431 3.599093 2.449201 18 H 1.103445 3.625543 4.582726 2.929026 2.463570 19 H 1.104808 2.980116 4.066369 3.599093 2.449201 16 17 18 19 16 O 0.000000 17 H 2.883203 0.000000 18 H 3.196048 4.066369 0.000000 19 H 2.883203 2.943407 1.745431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123768 0.7457837 0.6696618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8175531189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862588388798E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001700028 0.000002221 -0.002578003 2 6 -0.000626634 -0.000051132 0.000203620 3 6 -0.000007483 0.000021231 0.002169245 4 6 -0.000007483 -0.000021231 0.002169245 5 6 -0.000626634 0.000051132 0.000203620 6 6 -0.001700028 -0.000002221 -0.002578003 7 1 -0.000196292 -0.000008092 -0.000413170 8 1 -0.000046663 -0.000004540 0.000033799 9 1 -0.000046663 0.000004540 0.000033799 10 1 -0.000196292 0.000008092 -0.000413170 11 6 -0.000193938 -0.000564895 0.002416426 12 6 -0.000193938 0.000564895 0.002416426 13 1 -0.000026675 -0.000046550 0.000358940 14 8 0.003576011 0.000000000 0.000038229 15 16 0.002265560 0.000000000 -0.000827793 16 8 -0.000055271 0.000000000 -0.004078452 17 1 -0.000095437 0.000235235 0.000243152 18 1 -0.000026675 0.000046550 0.000358940 19 1 -0.000095437 -0.000235235 0.000243152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078452 RMS 0.001169269 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004583286 at pt 47 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07996 # 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 -2.956649 0.697503 0.314628 2 6 0 -1.827298 1.414926 -0.111019 3 6 0 -0.684643 0.713193 -0.475415 4 6 0 -0.684643 -0.713193 -0.475415 5 6 0 -1.827298 -1.414926 -0.111019 6 6 0 -2.956649 -0.697503 0.314628 7 1 0 -3.834821 1.240860 0.662131 8 1 0 -1.835160 2.502907 -0.109819 9 1 0 -1.835160 -2.502907 -0.109819 10 1 0 -3.834821 -1.240860 0.662131 11 6 0 0.680774 -1.303390 -0.632686 12 6 0 0.680774 1.303390 -0.632686 13 1 0 0.785190 2.290007 -0.149152 14 8 0 1.386906 0.000000 1.560572 15 16 0 1.641863 0.000000 0.137475 16 8 0 3.010272 0.000000 -0.316358 17 1 0 0.956207 1.482941 -1.687435 18 1 0 0.785190 -2.290007 -0.149152 19 1 0 0.956207 -1.482941 -1.687435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404032 0.000000 3 C 2.405499 1.389559 0.000000 4 C 2.788592 2.442813 1.426387 0.000000 5 C 2.432893 2.829852 2.442813 1.389559 0.000000 6 C 1.395006 2.432893 2.788592 2.405499 1.404032 7 H 1.089578 2.158288 3.390584 3.877622 3.417764 8 H 2.167343 1.088010 2.158802 3.435207 3.917841 9 H 3.417677 3.917841 3.435207 2.158802 1.088010 10 H 2.156199 3.417764 3.877622 3.390584 2.158288 11 C 4.258148 3.735211 2.440432 1.495804 2.564176 12 C 3.807276 2.564176 1.495804 2.440432 3.735211 13 H 4.092985 2.755415 2.180184 3.359475 4.533551 14 O 4.572238 3.889388 2.990854 2.990854 3.889388 15 S 4.654483 3.754843 2.509365 2.509365 3.754843 16 O 6.040596 5.044429 3.766476 3.766476 5.044429 17 H 4.464932 3.199627 2.180342 2.997396 4.316320 18 H 4.810579 4.533550 3.359475 2.180184 2.755415 19 H 4.906428 4.316320 2.997397 2.180342 3.199627 6 7 8 9 10 6 C 0.000000 7 H 2.156199 0.000000 8 H 3.417677 2.487430 0.000000 9 H 2.167343 4.313971 5.005814 0.000000 10 H 1.089578 2.481721 4.313971 2.487430 0.000000 11 C 3.807276 5.342317 4.592517 2.835869 4.697984 12 C 4.258148 4.697984 2.835869 4.592517 5.342317 13 H 4.810579 4.806598 2.629279 5.462583 5.871091 14 O 4.572238 5.441816 4.408680 4.408680 5.441816 15 S 4.654483 5.639952 4.291315 4.291315 5.639952 16 O 6.040596 7.025131 5.457601 5.457601 7.025131 17 H 4.906428 5.341630 3.364660 5.115426 5.991118 18 H 4.092985 5.871091 5.462583 2.629279 4.806598 19 H 4.464932 5.991118 5.115426 3.364660 5.341630 11 12 13 14 15 11 C 0.000000 12 C 2.606780 0.000000 13 H 3.627287 1.103685 0.000000 14 O 2.647230 2.647230 2.920506 0.000000 15 S 1.793227 1.793227 2.461743 1.445756 0.000000 16 O 2.688019 2.688019 3.197355 2.481569 1.441703 17 H 2.991989 1.104807 1.745542 3.596410 2.449394 18 H 1.103685 3.627287 4.580015 2.920506 2.461743 19 H 1.104807 2.991989 4.078075 3.596410 2.449394 16 17 18 19 16 O 0.000000 17 H 2.880650 0.000000 18 H 3.197355 4.078075 0.000000 19 H 2.880650 2.965881 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182294 0.7439952 0.6674620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329904783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868651358609E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001646503 0.000004485 -0.002472006 2 6 -0.000665955 -0.000052787 0.000144786 3 6 -0.000088274 0.000014495 0.002004221 4 6 -0.000088274 -0.000014495 0.002004222 5 6 -0.000665955 0.000052787 0.000144786 6 6 -0.001646503 -0.000004484 -0.002472006 7 1 -0.000185854 -0.000007556 -0.000392865 8 1 -0.000050678 -0.000004684 0.000027302 9 1 -0.000050678 0.000004684 0.000027302 10 1 -0.000185854 0.000007556 -0.000392865 11 6 -0.000229473 -0.000436361 0.002245086 12 6 -0.000229473 0.000436361 0.002245086 13 1 -0.000026336 -0.000041426 0.000319032 14 8 0.003904209 0.000000000 0.000221773 15 16 0.002175714 0.000000000 -0.000532682 16 8 -0.000116370 0.000000000 -0.003880758 17 1 -0.000088704 0.000195163 0.000220277 18 1 -0.000026336 0.000041426 0.000319032 19 1 -0.000088704 -0.000195163 0.000220277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904209 RMS 0.001134469 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 = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116762 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32417 # 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 -2.963979 0.697457 0.303744 2 6 0 -1.830285 1.414804 -0.110521 3 6 0 -0.685077 0.713188 -0.466730 4 6 0 -0.685077 -0.713188 -0.466730 5 6 0 -1.830285 -1.414804 -0.110522 6 6 0 -2.963979 -0.697457 0.303744 7 1 0 -3.845679 1.240896 0.642040 8 1 0 -1.837908 2.502800 -0.108554 9 1 0 -1.837908 -2.502800 -0.108554 10 1 0 -3.845679 -1.240896 0.642040 11 6 0 0.679647 -1.305098 -0.622843 12 6 0 0.679647 1.305098 -0.622843 13 1 0 0.783779 2.288609 -0.132499 14 8 0 1.400451 0.000000 1.561602 15 16 0 1.645425 0.000000 0.136767 16 8 0 3.009874 0.000000 -0.329222 17 1 0 0.951824 1.492779 -1.677063 18 1 0 0.783779 -2.288609 -0.132499 19 1 0 0.951824 -1.492779 -1.677063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405675 1.389478 0.000000 4 C 2.788718 2.442691 1.426376 0.000000 5 C 2.432802 2.829609 2.442691 1.389478 0.000000 6 C 1.394914 2.432802 2.788718 2.405675 1.404090 7 H 1.089571 2.158335 3.390760 3.877786 3.417734 8 H 2.167323 1.088024 2.158707 3.435096 3.917612 9 H 3.417553 3.917612 3.435096 2.158707 1.088024 10 H 2.156166 3.417734 3.877786 3.390760 2.158335 11 C 4.259672 3.736322 2.441377 1.495727 2.564033 12 C 3.808386 2.564033 1.495727 2.441377 3.736322 13 H 4.094846 2.756328 2.179724 3.358576 4.533109 14 O 4.595313 3.903245 2.995362 2.995362 3.903245 15 S 4.664862 3.760768 2.510794 2.510794 3.760768 16 O 6.047646 5.047439 3.765662 3.765662 5.047439 17 H 4.459781 3.193784 2.179934 3.001773 4.318359 18 H 4.811714 4.533109 3.358576 2.179724 2.756328 19 H 4.904512 4.318359 3.001773 2.179934 3.193784 6 7 8 9 10 6 C 0.000000 7 H 2.156166 0.000000 8 H 3.417553 2.487356 0.000000 9 H 2.167323 4.313907 5.005599 0.000000 10 H 1.089571 2.481792 4.313907 2.487356 0.000000 11 C 3.808386 5.344211 4.593763 2.834971 4.699215 12 C 4.259672 4.699215 2.834971 4.593763 5.344211 13 H 4.811714 4.809313 2.630531 5.461814 5.872750 14 O 4.595313 5.468756 4.420452 4.420452 5.468756 15 S 4.664862 5.652198 4.296254 4.296254 5.652198 16 O 6.047646 7.034329 5.460192 5.460192 7.034329 17 H 4.904512 5.334577 3.356034 5.119323 5.988927 18 H 4.094846 5.872750 5.461814 2.630531 4.809313 19 H 4.459781 5.988927 5.119323 3.356034 5.334577 11 12 13 14 15 11 C 0.000000 12 C 2.610196 0.000000 13 H 3.628500 1.103891 0.000000 14 O 2.644738 2.644738 2.913416 0.000000 15 S 1.792489 1.792489 2.460218 1.445741 0.000000 16 O 2.686904 2.686905 3.198740 2.483034 1.441828 17 H 3.002262 1.104845 1.745641 3.594246 2.449377 18 H 1.103891 3.628500 4.577218 2.913416 2.460218 19 H 1.104845 3.002262 4.088131 3.594246 2.449377 16 17 18 19 16 O 0.000000 17 H 2.877610 0.000000 18 H 3.198740 4.088131 0.000000 19 H 2.877610 2.985558 1.745641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236463 0.7420551 0.6652414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371530502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874496715139E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583459 0.000006149 -0.002374393 2 6 -0.000687044 -0.000052799 0.000090815 3 6 -0.000143363 0.000009359 0.001870358 4 6 -0.000143364 -0.000009359 0.001870358 5 6 -0.000687044 0.000052799 0.000090815 6 6 -0.001583459 -0.000006149 -0.002374393 7 1 -0.000175673 -0.000007032 -0.000374186 8 1 -0.000053336 -0.000004654 0.000020430 9 1 -0.000053336 0.000004654 0.000020430 10 1 -0.000175673 0.000007032 -0.000374186 11 6 -0.000252417 -0.000348357 0.002121133 12 6 -0.000252417 0.000348357 0.002121133 13 1 -0.000026506 -0.000038048 0.000291090 14 8 0.004105837 0.000000000 0.000339075 15 16 0.002083101 0.000000000 -0.000317444 16 8 -0.000179794 0.000000000 -0.003720982 17 1 -0.000082774 0.000167586 0.000204427 18 1 -0.000026506 0.000038048 0.000291090 19 1 -0.000082774 -0.000167586 0.000204427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105837 RMS 0.001105245 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814668 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56842 # 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 -2.971240 0.697419 0.292940 2 6 0 -1.833438 1.414676 -0.110240 3 6 0 -0.685735 0.713166 -0.458329 4 6 0 -0.685735 -0.713166 -0.458329 5 6 0 -1.833438 -1.414676 -0.110240 6 6 0 -2.971240 -0.697419 0.292940 7 1 0 -3.856279 1.240937 0.622250 8 1 0 -1.840863 2.502684 -0.107617 9 1 0 -1.840863 -2.502684 -0.107618 10 1 0 -3.856279 -1.240937 0.622250 11 6 0 0.678401 -1.306535 -0.613184 12 6 0 0.678401 1.306535 -0.613184 13 1 0 0.782300 2.287172 -0.116669 14 8 0 1.414965 0.000000 1.563003 15 16 0 1.648939 0.000000 0.136349 16 8 0 3.009250 0.000000 -0.341998 17 1 0 0.947561 1.501650 -1.666900 18 1 0 0.782300 -2.287172 -0.116669 19 1 0 0.947561 -1.501650 -1.666900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405865 1.389426 0.000000 4 C 2.788851 2.442560 1.426332 0.000000 5 C 2.432714 2.829353 2.442560 1.389426 0.000000 6 C 1.394839 2.432714 2.788851 2.405865 1.404139 7 H 1.089564 2.158383 3.390951 3.877953 3.417706 8 H 2.167298 1.088037 2.158633 3.434969 3.917369 9 H 3.417435 3.917369 3.434969 2.158633 1.088037 10 H 2.156146 3.417706 3.877953 3.390951 2.158383 11 C 4.261077 3.737282 2.442138 1.495638 2.563977 12 C 3.809457 2.563977 1.495638 2.442138 3.737282 13 H 4.096847 2.757421 2.179301 3.357661 4.532748 14 O 4.619334 3.918312 3.001220 3.001220 3.918312 15 S 4.675144 3.766837 2.512558 2.512558 3.766837 16 O 6.054403 5.050410 3.764977 3.764977 5.050410 17 H 4.454747 3.188214 2.179451 3.005613 4.319966 18 H 4.812965 4.532748 3.357661 2.179301 2.757421 19 H 4.902437 4.319966 3.005613 2.179451 3.188214 6 7 8 9 10 6 C 0.000000 7 H 2.156146 0.000000 8 H 3.417435 2.487291 0.000000 9 H 2.167298 4.313851 5.005369 0.000000 10 H 1.089564 2.481874 4.313851 2.487291 0.000000 11 C 3.809457 5.345955 4.594828 2.834266 4.700417 12 C 4.261077 4.700417 2.834266 4.594828 5.345955 13 H 4.812965 4.812175 2.632017 5.461116 5.874519 14 O 4.619334 5.496449 4.433375 4.433375 5.496449 15 S 4.675144 5.664226 4.301357 4.301357 5.664226 16 O 6.054403 7.043095 5.462780 5.462780 7.043095 17 H 4.902437 5.327763 3.347946 5.122633 5.986558 18 H 4.096847 5.874519 5.461116 2.632017 4.812175 19 H 4.454747 5.986558 5.122633 3.347946 5.327763 11 12 13 14 15 11 C 0.000000 12 C 2.613070 0.000000 13 H 3.629332 1.104070 0.000000 14 O 2.642981 2.642981 2.907356 0.000000 15 S 1.791864 1.791864 2.458910 1.445712 0.000000 16 O 2.685783 2.685783 3.200193 2.484104 1.441965 17 H 3.011423 1.104914 1.745730 3.592450 2.449203 18 H 1.104070 3.629332 4.574344 2.907356 2.458910 19 H 1.104914 3.011423 4.097036 3.592450 2.449203 16 17 18 19 16 O 0.000000 17 H 2.874175 0.000000 18 H 3.200193 4.097036 0.000000 19 H 2.874175 3.003301 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286880 0.7400247 0.6630257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5339901311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880159264649E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001515725 0.000007376 -0.002284532 2 6 -0.000694465 -0.000052162 0.000043665 3 6 -0.000180167 0.000005502 0.001758932 4 6 -0.000180167 -0.000005502 0.001758933 5 6 -0.000694465 0.000052162 0.000043665 6 6 -0.001515725 -0.000007376 -0.002284532 7 1 -0.000165825 -0.000006557 -0.000357130 8 1 -0.000054819 -0.000004552 0.000014000 9 1 -0.000054819 0.000004552 0.000014000 10 1 -0.000165825 0.000006557 -0.000357130 11 6 -0.000266266 -0.000288794 0.002030006 12 6 -0.000266266 0.000288794 0.002030006 13 1 -0.000026945 -0.000036004 0.000271555 14 8 0.004214617 0.000000000 0.000408683 15 16 0.001991320 0.000000000 -0.000161347 16 8 -0.000242535 0.000000000 -0.003587519 17 1 -0.000077490 0.000148831 0.000193594 18 1 -0.000026945 0.000036004 0.000271555 19 1 -0.000077490 -0.000148831 0.000193594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214617 RMS 0.001078173 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630783 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81269 # 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 -2.978387 0.697389 0.282226 2 6 0 -1.836700 1.414544 -0.110155 3 6 0 -0.686555 0.713130 -0.450167 4 6 0 -0.686555 -0.713130 -0.450167 5 6 0 -1.836700 -1.414544 -0.110156 6 6 0 -2.978387 -0.697389 0.282226 7 1 0 -3.866589 1.240981 0.602759 8 1 0 -1.843968 2.502564 -0.106996 9 1 0 -1.843968 -2.502564 -0.106996 10 1 0 -3.866589 -1.240981 0.602759 11 6 0 0.677069 -1.307787 -0.603622 12 6 0 0.677069 1.307787 -0.603622 13 1 0 0.780746 2.285692 -0.101344 14 8 0 1.430175 0.000000 1.564646 15 16 0 1.652394 0.000000 0.136153 16 8 0 3.008390 0.000000 -0.354715 17 1 0 0.943427 1.509889 -1.656828 18 1 0 0.780746 -2.285692 -0.101344 19 1 0 0.943427 -1.509889 -1.656828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389396 0.000000 4 C 2.788988 2.442424 1.426259 0.000000 5 C 2.432627 2.829088 2.442424 1.389396 0.000000 6 C 1.394779 2.432627 2.788988 2.406063 1.404181 7 H 1.089558 2.158430 3.391149 3.878120 3.417676 8 H 2.167269 1.088049 2.158575 3.434830 3.917116 9 H 3.417324 3.917116 3.434830 2.158575 1.088049 10 H 2.156137 3.417676 3.878120 3.391149 2.158430 11 C 4.262372 3.738132 2.442770 1.495539 2.563970 12 C 3.810469 2.563970 1.495539 2.442770 3.738132 13 H 4.098892 2.758623 2.178900 3.356722 4.532422 14 O 4.643961 3.934256 3.008085 3.008085 3.934256 15 S 4.685277 3.772980 2.514559 2.514559 3.772980 16 O 6.060821 5.053281 3.764344 3.764344 5.053281 17 H 4.449799 3.182828 2.178921 3.009100 4.321297 18 H 4.814248 4.532422 3.356722 2.178900 2.758623 19 H 4.900268 4.321297 3.009100 2.178921 3.182828 6 7 8 9 10 6 C 0.000000 7 H 2.156137 0.000000 8 H 3.417324 2.487235 0.000000 9 H 2.167269 4.313801 5.005128 0.000000 10 H 1.089558 2.481962 4.313801 2.487235 0.000000 11 C 3.810469 5.347560 4.595763 2.833683 4.701558 12 C 4.262372 4.701558 2.833683 4.595763 5.347560 13 H 4.814248 4.815071 2.633665 5.460454 5.876301 14 O 4.643961 5.524579 4.447160 4.447160 5.524579 15 S 4.685277 5.675996 4.306564 4.306564 5.675996 16 O 6.060821 7.051392 5.465307 5.465307 7.051392 17 H 4.900268 5.321118 3.340203 5.125556 5.984085 18 H 4.098892 5.876301 5.460454 2.633665 4.815071 19 H 4.449799 5.984085 5.125556 3.340203 5.321118 11 12 13 14 15 11 C 0.000000 12 C 2.615574 0.000000 13 H 3.629893 1.104233 0.000000 14 O 2.641753 2.641753 2.902011 0.000000 15 S 1.791321 1.791321 2.457755 1.445674 0.000000 16 O 2.684645 2.684645 3.201715 2.484896 1.442109 17 H 3.019848 1.105004 1.745813 3.590902 2.448913 18 H 1.104233 3.629893 4.571384 2.902011 2.457755 19 H 1.105004 3.019848 4.105170 3.590902 2.448913 16 17 18 19 16 O 0.000000 17 H 2.870424 0.000000 18 H 3.201715 4.105170 0.000000 19 H 2.870424 3.019777 1.745813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334108 0.7379471 0.6608306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4263487571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885657709298E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001446263 0.000008339 -0.002201526 2 6 -0.000691931 -0.000051302 0.000003755 3 6 -0.000204125 0.000002633 0.001663937 4 6 -0.000204125 -0.000002633 0.001663936 5 6 -0.000691931 0.000051302 0.000003755 6 6 -0.001446263 -0.000008339 -0.002201526 7 1 -0.000156366 -0.000006143 -0.000341597 8 1 -0.000055349 -0.000004438 0.000008349 9 1 -0.000055349 0.000004438 0.000008349 10 1 -0.000156366 0.000006143 -0.000341597 11 6 -0.000273639 -0.000248754 0.001960900 12 6 -0.000273639 0.000248754 0.001960900 13 1 -0.000027495 -0.000034908 0.000257751 14 8 0.004257010 0.000000000 0.000444578 15 16 0.001901873 0.000000000 -0.000048573 16 8 -0.000303102 0.000000000 -0.003471501 17 1 -0.000072723 0.000136117 0.000186179 18 1 -0.000027495 0.000034908 0.000257751 19 1 -0.000072723 -0.000136117 0.000186179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257010 RMS 0.001051725 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05698 # 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 -2.985396 0.697366 0.271595 2 6 0 -1.840030 1.414409 -0.110245 3 6 0 -0.687495 0.713083 -0.442205 4 6 0 -0.687495 -0.713083 -0.442205 5 6 0 -1.840030 -1.414409 -0.110245 6 6 0 -2.985396 -0.697366 0.271595 7 1 0 -3.876599 1.241027 0.583545 8 1 0 -1.847177 2.502440 -0.106661 9 1 0 -1.847177 -2.502440 -0.106661 10 1 0 -3.876599 -1.241027 0.583545 11 6 0 0.675675 -1.308917 -0.594091 12 6 0 0.675675 1.308917 -0.594091 13 1 0 0.779116 2.284162 -0.086291 14 8 0 1.445888 0.000000 1.566435 15 16 0 1.655783 0.000000 0.136123 16 8 0 3.007292 0.000000 -0.367395 17 1 0 0.939421 1.517738 -1.646752 18 1 0 0.779116 -2.284162 -0.086291 19 1 0 0.939421 -1.517738 -1.646752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406264 1.389386 0.000000 4 C 2.789126 2.442285 1.426165 0.000000 5 C 2.432541 2.828818 2.442285 1.389386 0.000000 6 C 1.394732 2.432541 2.789126 2.406264 1.404214 7 H 1.089552 2.158476 3.391353 3.878285 3.417645 8 H 2.167237 1.088061 2.158530 3.434682 3.916857 9 H 3.417218 3.916857 3.434682 2.158530 1.088061 10 H 2.156136 3.417645 3.878285 3.391353 2.158476 11 C 4.263570 3.738901 2.443314 1.495433 2.563983 12 C 3.811410 2.563983 1.495433 2.443314 3.738901 13 H 4.100922 2.759886 2.178511 3.355756 4.532100 14 O 4.668963 3.950832 3.015699 3.015699 3.950832 15 S 4.695233 3.779148 2.516724 2.516724 3.779148 16 O 6.066873 5.056008 3.763713 3.763713 5.056008 17 H 4.444914 3.177559 2.178362 3.012366 4.322463 18 H 4.815511 4.532100 3.355756 2.178511 2.759886 19 H 4.898054 4.322463 3.012366 2.178362 3.177559 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417218 2.487188 0.000000 9 H 2.167237 4.313756 5.004880 0.000000 10 H 1.089552 2.482054 4.313756 2.487188 0.000000 11 C 3.811410 5.349041 4.596609 2.833173 4.702620 12 C 4.263570 4.702620 2.833173 4.596609 5.349041 13 H 4.815511 4.817935 2.635427 5.459797 5.878037 14 O 4.668963 5.552936 4.461584 4.461584 5.552936 15 S 4.695233 5.687494 4.311830 4.311830 5.687494 16 O 6.066873 7.059207 5.467729 5.467729 7.059207 17 H 4.898054 5.314588 3.332664 5.128240 5.981560 18 H 4.100922 5.878037 5.459797 2.635427 4.817935 19 H 4.444914 5.981560 5.128240 3.332664 5.314588 11 12 13 14 15 11 C 0.000000 12 C 2.617834 0.000000 13 H 3.630258 1.104384 0.000000 14 O 2.640902 2.640902 2.897150 0.000000 15 S 1.790834 1.790834 2.456707 1.445630 0.000000 16 O 2.683485 2.683485 3.203308 2.485494 1.442258 17 H 3.027811 1.105108 1.745893 3.589514 2.448540 18 H 1.104384 3.630258 4.568323 2.897150 2.456707 19 H 1.105108 3.027811 4.112807 3.589514 2.448540 16 17 18 19 16 O 0.000000 17 H 2.866422 0.000000 18 H 3.203308 4.112807 0.000000 19 H 2.866422 3.035476 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378616 0.7358520 0.6586659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162373208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891002444937E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376933 0.000009095 -0.002124442 2 6 -0.000682251 -0.000050385 -0.000029323 3 6 -0.000219091 0.000000529 0.001581218 4 6 -0.000219091 -0.000000529 0.001581218 5 6 -0.000682251 0.000050385 -0.000029323 6 6 -0.001376933 -0.000009095 -0.002124442 7 1 -0.000147310 -0.000005794 -0.000327407 8 1 -0.000055142 -0.000004325 0.000003573 9 1 -0.000055142 0.000004325 0.000003573 10 1 -0.000147310 0.000005794 -0.000327407 11 6 -0.000276481 -0.000221828 0.001906136 12 6 -0.000276481 0.000221828 0.001906136 13 1 -0.000028039 -0.000034457 0.000247753 14 8 0.004252638 0.000000000 0.000456953 15 16 0.001815284 0.000000000 0.000032714 16 8 -0.000360620 0.000000000 -0.003366711 17 1 -0.000068404 0.000127463 0.000181015 18 1 -0.000028039 0.000034457 0.000247753 19 1 -0.000068404 -0.000127463 0.000181015 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252638 RMS 0.001025326 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483988 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30128 # 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 -2.992255 0.697347 0.261038 2 6 0 -1.843397 1.414271 -0.110487 3 6 0 -0.688520 0.713027 -0.434409 4 6 0 -0.688520 -0.713027 -0.434409 5 6 0 -1.843397 -1.414271 -0.110487 6 6 0 -2.992255 -0.697347 0.261038 7 1 0 -3.886311 1.241074 0.564576 8 1 0 -1.850451 2.502313 -0.106577 9 1 0 -1.850450 -2.502313 -0.106577 10 1 0 -3.886311 -1.241074 0.564576 11 6 0 0.674236 -1.309969 -0.584544 12 6 0 0.674236 1.309969 -0.584544 13 1 0 0.777410 2.282574 -0.071344 14 8 0 1.461965 0.000000 1.568299 15 16 0 1.659105 0.000000 0.136221 16 8 0 3.005956 0.000000 -0.380054 17 1 0 0.935538 1.525372 -1.636609 18 1 0 0.777410 -2.282574 -0.071344 19 1 0 0.935538 -1.525372 -1.636609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406467 1.389392 0.000000 4 C 2.789264 2.442143 1.426054 0.000000 5 C 2.432455 2.828543 2.442143 1.389392 0.000000 6 C 1.394695 2.432455 2.789264 2.406467 1.404238 7 H 1.089546 2.158520 3.391559 3.878447 3.417612 8 H 2.167201 1.088072 2.158495 3.434526 3.916593 9 H 3.417117 3.916593 3.434526 2.158495 1.088072 10 H 2.156143 3.417612 3.878447 3.391559 2.158520 11 C 4.264679 3.739612 2.443800 1.495321 2.563998 12 C 3.812279 2.563998 1.495321 2.443800 3.739612 13 H 4.102901 2.761180 2.178129 3.354757 4.531758 14 O 4.694177 3.967859 3.023877 3.023877 3.967859 15 S 4.705000 3.785307 2.519002 2.519002 3.785307 16 O 6.072547 5.058562 3.763046 3.763046 5.058562 17 H 4.440073 3.172361 2.177786 3.015506 4.323544 18 H 4.816719 4.531758 3.354757 2.178129 2.761180 19 H 4.895825 4.323544 3.015506 2.177786 3.172361 6 7 8 9 10 6 C 0.000000 7 H 2.156143 0.000000 8 H 3.417117 2.487147 0.000000 9 H 2.167201 4.313714 5.004627 0.000000 10 H 1.089546 2.482148 4.313714 2.487147 0.000000 11 C 3.812279 5.350411 4.597390 2.832698 4.703596 12 C 4.264679 4.703596 2.832698 4.597390 5.350411 13 H 4.816719 4.820728 2.637267 5.459125 5.879693 14 O 4.694177 5.581378 4.476480 4.476480 5.581378 15 S 4.705000 5.698719 4.317118 4.317118 5.698719 16 O 6.072547 7.066537 5.470013 5.470013 7.066537 17 H 4.895825 5.308133 3.325229 5.130787 5.979019 18 H 4.102901 5.879693 5.459125 2.637267 4.820728 19 H 4.440073 5.979019 5.130787 3.325229 5.308133 11 12 13 14 15 11 C 0.000000 12 C 2.619939 0.000000 13 H 3.630480 1.104527 0.000000 14 O 2.640316 2.640316 2.892609 0.000000 15 S 1.790388 1.790388 2.455731 1.445584 0.000000 16 O 2.682304 2.682304 3.204974 2.485958 1.442410 17 H 3.035503 1.105223 1.745971 3.588219 2.448108 18 H 1.104527 3.630480 4.565148 2.892609 2.455731 19 H 1.105223 3.035503 4.120135 3.588219 2.448108 16 17 18 19 16 O 0.000000 17 H 2.862223 0.000000 18 H 3.204974 4.120135 0.000000 19 H 2.862223 3.050743 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420781 0.7337596 0.6565375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050586138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896199688183E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308846 0.000009690 -0.002052392 2 6 -0.000667546 -0.000049460 -0.000056315 3 6 -0.000227780 -0.000000981 0.001507868 4 6 -0.000227780 0.000000981 0.001507867 5 6 -0.000667546 0.000049460 -0.000056315 6 6 -0.001308846 -0.000009690 -0.002052392 7 1 -0.000138669 -0.000005504 -0.000314380 8 1 -0.000054383 -0.000004221 -0.000000362 9 1 -0.000054383 0.000004221 -0.000000362 10 1 -0.000138669 0.000005504 -0.000314380 11 6 -0.000276163 -0.000203580 0.001860434 12 6 -0.000276163 0.000203580 0.001860434 13 1 -0.000028509 -0.000034437 0.000240211 14 8 0.004215643 0.000000000 0.000453081 15 16 0.001731744 0.000000000 0.000091144 16 8 -0.000414643 0.000000000 -0.003268943 17 1 -0.000064476 0.000121472 0.000177296 18 1 -0.000028509 0.000034437 0.000240211 19 1 -0.000064476 -0.000121472 0.000177296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215643 RMS 0.000998830 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479535 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54558 # 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 -2.998957 0.697334 0.250545 2 6 0 -1.846777 1.414132 -0.110860 3 6 0 -0.689609 0.712964 -0.426754 4 6 0 -0.689609 -0.712964 -0.426754 5 6 0 -1.846777 -1.414132 -0.110860 6 6 0 -2.998957 -0.697334 0.250545 7 1 0 -3.895733 1.241122 0.545820 8 1 0 -1.853761 2.502185 -0.106710 9 1 0 -1.853761 -2.502185 -0.106710 10 1 0 -3.895733 -1.241122 0.545819 11 6 0 0.672764 -1.310974 -0.574951 12 6 0 0.672764 1.310974 -0.574951 13 1 0 0.775632 2.280923 -0.056393 14 8 0 1.478306 0.000000 1.570186 15 16 0 1.662360 0.000000 0.136415 16 8 0 3.004382 0.000000 -0.392703 17 1 0 0.931771 1.532907 -1.626353 18 1 0 0.775632 -2.280923 -0.056393 19 1 0 0.931771 -1.532907 -1.626353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406671 1.389411 0.000000 4 C 2.789402 2.442001 1.425929 0.000000 5 C 2.432369 2.828264 2.442001 1.389411 0.000000 6 C 1.394667 2.432369 2.789402 2.406671 1.404255 7 H 1.089541 2.158561 3.391767 3.878606 3.417576 8 H 2.167162 1.088083 2.158469 3.434365 3.916325 9 H 3.417019 3.916325 3.434365 2.158469 1.088083 10 H 2.156155 3.417576 3.878606 3.391767 2.158561 11 C 4.265710 3.740277 2.444248 1.495205 2.564002 12 C 3.813074 2.564002 1.495205 2.444248 3.740277 13 H 4.104812 2.762484 2.177749 3.353723 4.531382 14 O 4.719493 3.985206 3.032481 3.032481 3.985206 15 S 4.714570 3.791432 2.521355 2.521355 3.791432 16 O 6.077838 5.060923 3.762319 3.762319 5.060923 17 H 4.435262 3.167200 2.177204 3.018584 4.324591 18 H 4.817856 4.531382 3.353723 2.177749 2.762484 19 H 4.893602 4.324591 3.018584 2.177204 3.167200 6 7 8 9 10 6 C 0.000000 7 H 2.156155 0.000000 8 H 3.417019 2.487112 0.000000 9 H 2.167162 4.313674 5.004369 0.000000 10 H 1.089541 2.482243 4.313674 2.487112 0.000000 11 C 3.813074 5.351681 4.598126 2.832236 4.704484 12 C 4.265710 4.704484 2.832236 4.598126 5.351681 13 H 4.817856 4.823432 2.639166 5.458420 5.881251 14 O 4.719493 5.609814 4.491723 4.491723 5.609814 15 S 4.714570 5.709675 4.322400 4.322400 5.709675 16 O 6.077838 7.073386 5.472136 5.472136 7.073386 17 H 4.893602 5.301724 3.317831 5.133271 5.976485 18 H 4.104812 5.881251 5.458420 2.639166 4.823432 19 H 4.435262 5.976485 5.133271 3.317831 5.301724 11 12 13 14 15 11 C 0.000000 12 C 2.621948 0.000000 13 H 3.630593 1.104665 0.000000 14 O 2.639917 2.639917 2.888272 0.000000 15 S 1.789971 1.789971 2.454805 1.445536 0.000000 16 O 2.681102 2.681102 3.206718 2.486331 1.442564 17 H 3.043057 1.105345 1.746048 3.586973 2.447635 18 H 1.104665 3.630593 4.561845 2.888272 2.454805 19 H 1.105345 3.043057 4.127282 3.586973 2.447635 16 17 18 19 16 O 0.000000 17 H 2.857868 0.000000 18 H 3.206718 4.127282 0.000000 19 H 2.857868 3.065815 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460898 0.7316832 0.6544489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0937881068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901253567635E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242639 0.000010175 -0.001984588 2 6 -0.000649409 -0.000048544 -0.000078059 3 6 -0.000232080 -0.000002049 0.001441801 4 6 -0.000232080 0.000002049 0.001441801 5 6 -0.000649409 0.000048544 -0.000078059 6 6 -0.001242639 -0.000010175 -0.001984588 7 1 -0.000130437 -0.000005263 -0.000302341 8 1 -0.000053221 -0.000004125 -0.000003546 9 1 -0.000053221 0.000004125 -0.000003546 10 1 -0.000130437 0.000005263 -0.000302341 11 6 -0.000273649 -0.000190975 0.001820249 12 6 -0.000273649 0.000190974 0.001820249 13 1 -0.000028871 -0.000034705 0.000234203 14 8 0.004156057 0.000000000 0.000438106 15 16 0.001651308 0.000000000 0.000132973 16 8 -0.000464964 0.000000000 -0.003175467 17 1 -0.000060896 0.000117187 0.000174475 18 1 -0.000028871 0.000034705 0.000234202 19 1 -0.000060896 -0.000117186 0.000174475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156057 RMS 0.000972263 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506279 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78988 # 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 -3.005501 0.697323 0.240105 2 6 0 -1.850153 1.413992 -0.111347 3 6 0 -0.690743 0.712896 -0.419217 4 6 0 -0.690743 -0.712896 -0.419217 5 6 0 -1.850152 -1.413992 -0.111347 6 6 0 -3.005501 -0.697324 0.240105 7 1 0 -3.904874 1.241169 0.527244 8 1 0 -1.857086 2.502054 -0.107027 9 1 0 -1.857086 -2.502054 -0.107027 10 1 0 -3.904874 -1.241169 0.527244 11 6 0 0.671268 -1.311951 -0.565291 12 6 0 0.671268 1.311951 -0.565291 13 1 0 0.773786 2.279201 -0.041363 14 8 0 1.494842 0.000000 1.572059 15 16 0 1.665547 0.000000 0.136685 16 8 0 3.002572 0.000000 -0.405347 17 1 0 0.928112 1.540424 -1.615956 18 1 0 0.773786 -2.279201 -0.041363 19 1 0 0.928112 -1.540424 -1.615956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406875 1.389442 0.000000 4 C 2.789539 2.441857 1.425793 0.000000 5 C 2.432283 2.827983 2.441857 1.389442 0.000000 6 C 1.394647 2.432283 2.789539 2.406875 1.404265 7 H 1.089537 2.158599 3.391976 3.878762 3.417537 8 H 2.167120 1.088093 2.158449 3.434199 3.916054 9 H 3.416925 3.916054 3.434199 2.158449 1.088093 10 H 2.156172 3.417537 3.878762 3.391976 2.158599 11 C 4.266670 3.740908 2.444672 1.495085 2.563989 12 C 3.813798 2.563989 1.495085 2.444672 3.740908 13 H 4.106649 2.763791 2.177368 3.352651 4.530963 14 O 4.744833 4.002776 3.041411 3.041411 4.002776 15 S 4.723943 3.797504 2.523758 2.523758 3.797504 16 O 6.082746 5.063077 3.761515 3.761515 5.063077 17 H 4.430473 3.162054 2.176621 3.021644 4.325642 18 H 4.818914 4.530963 3.352651 2.177368 2.763791 19 H 4.891399 4.325642 3.021644 2.176621 3.162054 6 7 8 9 10 6 C 0.000000 7 H 2.156172 0.000000 8 H 3.416925 2.487080 0.000000 9 H 2.167120 4.313636 5.004109 0.000000 10 H 1.089537 2.482338 4.313636 2.487080 0.000000 11 C 3.813798 5.352863 4.598828 2.831770 4.705287 12 C 4.266670 4.705287 2.831770 4.598828 5.352863 13 H 4.818914 4.826043 2.641110 5.457674 5.882702 14 O 4.744833 5.638180 4.507219 4.507219 5.638180 15 S 4.723943 5.720370 4.327657 4.327657 5.720370 16 O 6.082746 7.079763 5.474079 5.474079 7.079763 17 H 4.891399 5.295339 3.310427 5.135740 5.973971 18 H 4.106649 5.882702 5.457674 2.641110 4.826043 19 H 4.430473 5.973971 5.135740 3.310427 5.295339 11 12 13 14 15 11 C 0.000000 12 C 2.623903 0.000000 13 H 3.630618 1.104800 0.000000 14 O 2.639650 2.639650 2.884061 0.000000 15 S 1.789575 1.789575 2.453915 1.445489 0.000000 16 O 2.679884 2.679884 3.208540 2.486642 1.442718 17 H 3.050560 1.105471 1.746125 3.585740 2.447135 18 H 1.104800 3.630618 4.558403 2.884061 2.453915 19 H 1.105471 3.050560 4.134332 3.585740 2.447135 16 17 18 19 16 O 0.000000 17 H 2.853395 0.000000 18 H 3.208540 4.134332 0.000000 19 H 2.853395 3.080849 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499200 0.7296320 0.6524020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831021611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906167161613E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178664 0.000010558 -0.001920347 2 6 -0.000628979 -0.000047637 -0.000095382 3 6 -0.000233321 -0.000002763 0.001381501 4 6 -0.000233321 0.000002763 0.001381501 5 6 -0.000628979 0.000047637 -0.000095382 6 6 -0.001178664 -0.000010558 -0.001920347 7 1 -0.000122601 -0.000005065 -0.000291139 8 1 -0.000051773 -0.000004035 -0.000006084 9 1 -0.000051773 0.000004035 -0.000006084 10 1 -0.000122601 0.000005065 -0.000291139 11 6 -0.000269615 -0.000181969 0.001783254 12 6 -0.000269615 0.000181969 0.001783254 13 1 -0.000029111 -0.000035157 0.000229110 14 8 0.004080936 0.000000000 0.000415650 15 16 0.001573953 0.000000000 0.000162717 16 8 -0.000511515 0.000000000 -0.003084573 17 1 -0.000057622 0.000113958 0.000172190 18 1 -0.000029111 0.000035157 0.000229110 19 1 -0.000057622 -0.000113958 0.000172190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080936 RMS 0.000945708 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555849 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03418 # 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 -3.011887 0.697317 0.229708 2 6 0 -1.853512 1.413850 -0.111931 3 6 0 -0.691912 0.712824 -0.411780 4 6 0 -0.691912 -0.712824 -0.411780 5 6 0 -1.853512 -1.413850 -0.111931 6 6 0 -3.011887 -0.697317 0.229708 7 1 0 -3.913745 1.241216 0.508823 8 1 0 -1.860407 2.501923 -0.107501 9 1 0 -1.860407 -2.501923 -0.107501 10 1 0 -3.913745 -1.241216 0.508823 11 6 0 0.669754 -1.312914 -0.555552 12 6 0 0.669754 1.312914 -0.555552 13 1 0 0.771878 2.277406 -0.026208 14 8 0 1.511521 0.000000 1.573889 15 16 0 1.668668 0.000000 0.137013 16 8 0 3.000529 0.000000 -0.417987 17 1 0 0.924552 1.547974 -1.605398 18 1 0 0.771878 -2.277406 -0.026208 19 1 0 0.924552 -1.547974 -1.605398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407079 1.389482 0.000000 4 C 2.789675 2.441714 1.425648 0.000000 5 C 2.432195 2.827700 2.441714 1.389482 0.000000 6 C 1.394633 2.432195 2.789675 2.407079 1.404268 7 H 1.089532 2.158634 3.392184 3.878916 3.417495 8 H 2.167076 1.088104 2.158435 3.434030 3.915782 9 H 3.416833 3.915782 3.434030 2.158435 1.088104 10 H 2.156192 3.417495 3.878916 3.392184 2.158634 11 C 4.267568 3.741512 2.445081 1.494963 2.563954 12 C 3.814456 2.563954 1.494963 2.445081 3.741512 13 H 4.108412 2.765094 2.176985 3.351540 4.530495 14 O 4.770146 4.020498 3.050593 3.050593 4.020498 15 S 4.733121 3.803511 2.526189 2.526189 3.803511 16 O 6.087274 5.065013 3.760622 3.760622 5.065013 17 H 4.425696 3.156909 2.176042 3.024713 4.326718 18 H 4.819890 4.530495 3.351540 2.176985 2.765094 19 H 4.889222 4.326718 3.024713 2.176042 3.156909 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.416833 2.487053 0.000000 9 H 2.167076 4.313600 5.003846 0.000000 10 H 1.089532 2.482433 4.313600 2.487053 0.000000 11 C 3.814456 5.353965 4.599505 2.831291 4.706007 12 C 4.267568 4.706007 2.831291 4.599505 5.353965 13 H 4.819890 4.828561 2.643093 5.456878 5.884048 14 O 4.770146 5.666436 4.522896 4.522897 5.666436 15 S 4.733121 5.730811 4.332872 4.332872 5.730811 16 O 6.087274 7.085674 5.475831 5.475831 7.085674 17 H 4.889222 5.288965 3.302986 5.138225 5.971485 18 H 4.108412 5.884048 5.456878 2.643093 4.828561 19 H 4.425696 5.971485 5.138225 3.302986 5.288965 11 12 13 14 15 11 C 0.000000 12 C 2.625829 0.000000 13 H 3.630569 1.104933 0.000000 14 O 2.639476 2.639476 2.879923 0.000000 15 S 1.789195 1.789195 2.453049 1.445444 0.000000 16 O 2.678653 2.678653 3.210445 2.486908 1.442872 17 H 3.058068 1.105600 1.746202 3.584497 2.446615 18 H 1.104933 3.630569 4.554811 2.879923 2.453049 19 H 1.105600 3.058068 4.141338 3.584497 2.446615 16 17 18 19 16 O 0.000000 17 H 2.848833 0.000000 18 H 3.210445 4.141338 0.000000 19 H 2.848833 3.095948 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535868 0.7276119 0.6503980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734681820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910943010236E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001117075 0.000010868 -0.001859102 2 6 -0.000607103 -0.000046738 -0.000109026 3 6 -0.000232423 -0.000003211 0.001325833 4 6 -0.000232423 0.000003211 0.001325833 5 6 -0.000607103 0.000046738 -0.000109026 6 6 -0.001117075 -0.000010868 -0.001859102 7 1 -0.000115143 -0.000004900 -0.000280639 8 1 -0.000050132 -0.000003951 -0.000008082 9 1 -0.000050132 0.000003951 -0.000008082 10 1 -0.000115143 0.000004900 -0.000280639 11 6 -0.000264527 -0.000175204 0.001747960 12 6 -0.000264527 0.000175204 0.001747960 13 1 -0.000029228 -0.000035726 0.000224529 14 8 0.003995224 0.000000000 0.000388256 15 16 0.001499614 0.000000000 0.000183626 16 8 -0.000554338 0.000000000 -0.002995231 17 1 -0.000054619 0.000111359 0.000170201 18 1 -0.000029228 0.000035726 0.000224529 19 1 -0.000054619 -0.000111359 0.000170201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995224 RMS 0.000919252 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627781 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27848 # 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 -3.018116 0.697313 0.219347 2 6 0 -1.856845 1.413708 -0.112599 3 6 0 -0.693107 0.712748 -0.404430 4 6 0 -0.693107 -0.712748 -0.404430 5 6 0 -1.856845 -1.413708 -0.112599 6 6 0 -3.018116 -0.697313 0.219347 7 1 0 -3.922355 1.241263 0.490533 8 1 0 -1.863713 2.501791 -0.108108 9 1 0 -1.863713 -2.501791 -0.108108 10 1 0 -3.922355 -1.241263 0.490533 11 6 0 0.668227 -1.313871 -0.545727 12 6 0 0.668227 1.313871 -0.545727 13 1 0 0.769912 2.275531 -0.010899 14 8 0 1.528308 0.000000 1.575654 15 16 0 1.671723 0.000000 0.137386 16 8 0 2.998256 0.000000 -0.430621 17 1 0 0.921084 1.555588 -1.594668 18 1 0 0.769912 -2.275531 -0.010899 19 1 0 0.921084 -1.555588 -1.594668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407281 1.389531 0.000000 4 C 2.789809 2.441571 1.425496 0.000000 5 C 2.432108 2.827416 2.441571 1.389531 0.000000 6 C 1.394625 2.432108 2.789809 2.407281 1.404265 7 H 1.089528 2.158666 3.392393 3.879067 3.417451 8 H 2.167029 1.088114 2.158425 3.433859 3.915507 9 H 3.416744 3.915507 3.433859 2.158425 1.088114 10 H 2.156216 3.417451 3.879067 3.392393 2.158666 11 C 4.268410 3.742095 2.445482 1.494839 2.563894 12 C 3.815050 2.563894 1.494839 2.445482 3.742095 13 H 4.110103 2.766394 2.176599 3.350389 4.529976 14 O 4.795392 4.038320 3.059972 3.059972 4.038320 15 S 4.742104 3.809442 2.528635 2.528635 3.809442 16 O 6.091423 5.066726 3.759635 3.759635 5.066726 17 H 4.420926 3.151754 2.175468 3.027810 4.327833 18 H 4.820785 4.529976 3.350389 2.176599 2.766394 19 H 4.887076 4.327833 3.027810 2.175468 3.151754 6 7 8 9 10 6 C 0.000000 7 H 2.156216 0.000000 8 H 3.416744 2.487028 0.000000 9 H 2.167029 4.313564 5.003582 0.000000 10 H 1.089528 2.482526 4.313564 2.487028 0.000000 11 C 3.815050 5.354996 4.600164 2.830792 4.706649 12 C 4.268410 4.706649 2.830792 4.600164 5.354996 13 H 4.820785 4.830995 2.645113 5.456027 5.885291 14 O 4.795392 5.694554 4.538702 4.538702 5.694554 15 S 4.742104 5.741006 4.338033 4.338033 5.741006 16 O 6.091423 7.091129 5.477382 5.477382 7.091129 17 H 4.887076 5.282591 3.295490 5.140748 5.969032 18 H 4.110103 5.885291 5.456027 2.645113 4.830995 19 H 4.420926 5.969032 5.140748 3.295490 5.282591 11 12 13 14 15 11 C 0.000000 12 C 2.627742 0.000000 13 H 3.630453 1.105066 0.000000 14 O 2.639366 2.639366 2.875823 0.000000 15 S 1.788828 1.788828 2.452202 1.445401 0.000000 16 O 2.677413 2.677413 3.212433 2.487144 1.443025 17 H 3.065618 1.105731 1.746280 3.583228 2.446083 18 H 1.105066 3.630453 4.551062 2.875823 2.452202 19 H 1.105731 3.065618 4.148332 3.583228 2.446083 16 17 18 19 16 O 0.000000 17 H 2.844205 0.000000 18 H 3.212433 4.148332 0.000000 19 H 2.844205 3.111177 1.746280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571046 0.7256267 0.6484373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7652084227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915583371304E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057911 0.000011114 -0.001800383 2 6 -0.000584384 -0.000045845 -0.000119642 3 6 -0.000230025 -0.000003455 0.001273940 4 6 -0.000230025 0.000003455 0.001273939 5 6 -0.000584384 0.000045845 -0.000119642 6 6 -0.001057911 -0.000011114 -0.001800383 7 1 -0.000108042 -0.000004763 -0.000270730 8 1 -0.000048361 -0.000003871 -0.000009635 9 1 -0.000048361 0.000003871 -0.000009635 10 1 -0.000108042 0.000004763 -0.000270730 11 6 -0.000258717 -0.000169792 0.001713442 12 6 -0.000258717 0.000169792 0.001713442 13 1 -0.000029231 -0.000036363 0.000220203 14 8 0.003902374 0.000000000 0.000357725 15 16 0.001428197 0.000000000 0.000198037 16 8 -0.000593526 0.000000000 -0.002906866 17 1 -0.000051852 0.000109110 0.000168357 18 1 -0.000029231 0.000036363 0.000220203 19 1 -0.000051852 -0.000109110 0.000168357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902374 RMS 0.000892973 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716953 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52279 # 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 -3.024192 0.697311 0.209015 2 6 0 -1.860145 1.413565 -0.113340 3 6 0 -0.694321 0.712670 -0.397155 4 6 0 -0.694321 -0.712670 -0.397155 5 6 0 -1.860145 -1.413565 -0.113340 6 6 0 -3.024191 -0.697311 0.209015 7 1 0 -3.930713 1.241309 0.472356 8 1 0 -1.866992 2.501658 -0.108827 9 1 0 -1.866992 -2.501658 -0.108827 10 1 0 -3.930713 -1.241309 0.472356 11 6 0 0.666689 -1.314827 -0.535812 12 6 0 0.666689 1.314827 -0.535812 13 1 0 0.767895 2.273575 0.004579 14 8 0 1.545174 0.000000 1.577340 15 16 0 1.674713 0.000000 0.137795 16 8 0 2.995754 0.000000 -0.443247 17 1 0 0.917701 1.563287 -1.583760 18 1 0 0.767895 -2.273574 0.004579 19 1 0 0.917701 -1.563287 -1.583760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407483 1.389587 0.000000 4 C 2.789943 2.441428 1.425339 0.000000 5 C 2.432019 2.827131 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789943 2.407483 1.404257 7 H 1.089524 2.158695 3.392601 3.879216 3.417404 8 H 2.166980 1.088124 2.158419 3.433685 3.915232 9 H 3.416656 3.915232 3.433685 2.158419 1.088124 10 H 2.156242 3.417404 3.879216 3.392601 2.158695 11 C 4.269200 3.742659 2.445877 1.494713 2.563810 12 C 3.815586 2.563810 1.494713 2.445877 3.742659 13 H 4.111729 2.767691 2.176210 3.349197 4.529404 14 O 4.820545 4.056200 3.069506 3.069506 4.056200 15 S 4.750897 3.815292 2.531085 2.531085 3.815292 16 O 6.095198 5.068211 3.758547 3.758547 5.068211 17 H 4.416161 3.146583 2.174902 3.030945 4.328997 18 H 4.821605 4.529404 3.349197 2.176210 2.767691 19 H 4.884964 4.328997 3.030945 2.174902 3.146583 6 7 8 9 10 6 C 0.000000 7 H 2.156242 0.000000 8 H 3.416656 2.487005 0.000000 9 H 2.166980 4.313528 5.003317 0.000000 10 H 1.089524 2.482618 4.313528 2.487005 0.000000 11 C 3.815586 5.355963 4.600806 2.830270 4.707219 12 C 4.269200 4.707219 2.830270 4.600806 5.355963 13 H 4.821605 4.833353 2.647171 5.455120 5.886437 14 O 4.820545 5.722515 4.554595 4.554595 5.722515 15 S 4.750897 5.750963 4.343132 4.343132 5.750963 16 O 6.095198 7.096134 5.478726 5.478726 7.096134 17 H 4.884964 5.276211 3.287931 5.143319 5.966615 18 H 4.111729 5.886437 5.455120 2.647171 4.833353 19 H 4.416161 5.966615 5.143319 3.287931 5.276211 11 12 13 14 15 11 C 0.000000 12 C 2.629653 0.000000 13 H 3.630274 1.105198 0.000000 14 O 2.639302 2.639302 2.871738 0.000000 15 S 1.788471 1.788471 2.451368 1.445361 0.000000 16 O 2.676169 2.676169 3.214506 2.487359 1.443177 17 H 3.073230 1.105864 1.746360 3.581919 2.445545 18 H 1.105198 3.630274 4.547149 2.871738 2.451368 19 H 1.105864 3.073230 4.155331 3.581919 2.445545 16 17 18 19 16 O 0.000000 17 H 2.839532 0.000000 18 H 3.214506 4.155331 0.000000 19 H 2.839532 3.126575 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604850 0.7236790 0.6465197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585441326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920090350313E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001128 0.000011332 -0.001743808 2 6 -0.000561275 -0.000044961 -0.000127774 3 6 -0.000226560 -0.000003558 0.001225156 4 6 -0.000226560 0.000003558 0.001225156 5 6 -0.000561275 0.000044961 -0.000127774 6 6 -0.001001128 -0.000011332 -0.001743808 7 1 -0.000101276 -0.000004648 -0.000261320 8 1 -0.000046514 -0.000003794 -0.000010826 9 1 -0.000046514 0.000003794 -0.000010826 10 1 -0.000101276 0.000004648 -0.000261320 11 6 -0.000252416 -0.000165158 0.001679149 12 6 -0.000252416 0.000165158 0.001679149 13 1 -0.000029128 -0.000037033 0.000215974 14 8 0.003804804 0.000000000 0.000325326 15 16 0.001359591 0.000000000 0.000207631 16 8 -0.000629218 0.000000000 -0.002819184 17 1 -0.000049291 0.000107035 0.000166562 18 1 -0.000029128 0.000037033 0.000215974 19 1 -0.000049291 -0.000107035 0.000166562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804804 RMS 0.000866931 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821641 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76709 # 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 -3.030115 0.697312 0.198708 2 6 0 -1.863406 1.413423 -0.114144 3 6 0 -0.695549 0.712589 -0.389946 4 6 0 -0.695549 -0.712589 -0.389946 5 6 0 -1.863406 -1.413423 -0.114145 6 6 0 -3.030115 -0.697312 0.198708 7 1 0 -3.938827 1.241355 0.454275 8 1 0 -1.870238 2.501526 -0.109641 9 1 0 -1.870238 -2.501526 -0.109641 10 1 0 -3.938827 -1.241355 0.454275 11 6 0 0.665144 -1.315784 -0.525807 12 6 0 0.665144 1.315784 -0.525807 13 1 0 0.765830 2.271532 0.020235 14 8 0 1.562101 0.000000 1.578933 15 16 0 1.677640 0.000000 0.138234 16 8 0 2.993028 0.000000 -0.455861 17 1 0 0.914396 1.571082 -1.572672 18 1 0 0.765830 -2.271532 0.020235 19 1 0 0.914396 -1.571082 -1.572672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407684 1.389649 0.000000 4 C 2.790077 2.441286 1.425177 0.000000 5 C 2.431930 2.826845 2.441286 1.389649 0.000000 6 C 1.394624 2.431930 2.790077 2.407684 1.404243 7 H 1.089521 2.158721 3.392809 3.879362 3.417355 8 H 2.166929 1.088134 2.158416 3.433511 3.914957 9 H 3.416571 3.914957 3.433511 2.158416 1.088134 10 H 2.156270 3.417355 3.879362 3.392809 2.158721 11 C 4.269943 3.743207 2.446271 1.494587 2.563702 12 C 3.816067 2.563702 1.494587 2.446271 3.743207 13 H 4.113298 2.768988 2.175818 3.347963 4.528779 14 O 4.845586 4.074110 3.079164 3.079164 4.074110 15 S 4.759501 3.821055 2.533532 2.533532 3.821055 16 O 6.098602 5.069466 3.757356 3.757356 5.069466 17 H 4.411397 3.141392 2.174345 3.034125 4.330214 18 H 4.822353 4.528779 3.347963 2.175818 2.768988 19 H 4.882884 4.330214 3.034125 2.174345 3.141392 6 7 8 9 10 6 C 0.000000 7 H 2.156270 0.000000 8 H 3.416571 2.486984 0.000000 9 H 2.166929 4.313492 5.003051 0.000000 10 H 1.089521 2.482709 4.313492 2.486984 0.000000 11 C 3.816067 5.356871 4.601436 2.829724 4.707722 12 C 4.269943 4.707722 2.829724 4.601436 5.356871 13 H 4.822353 4.835644 2.649268 5.454155 5.887492 14 O 4.845586 5.750306 4.570543 4.570543 5.750306 15 S 4.759501 5.760689 4.348162 4.348162 5.760689 16 O 6.098602 7.100698 5.479859 5.479859 7.100698 17 H 4.882884 5.269820 3.280300 5.145948 5.964234 18 H 4.113298 5.887492 5.454155 2.649268 4.835644 19 H 4.411397 5.964234 5.145948 3.280300 5.269820 11 12 13 14 15 11 C 0.000000 12 C 2.631568 0.000000 13 H 3.630033 1.105330 0.000000 14 O 2.639270 2.639270 2.867655 0.000000 15 S 1.788124 1.788124 2.450547 1.445324 0.000000 16 O 2.674925 2.674925 3.216665 2.487556 1.443327 17 H 3.080917 1.105997 1.746441 3.580563 2.445002 18 H 1.105330 3.630033 4.543065 2.867655 2.450547 19 H 1.105997 3.080917 4.162344 3.580563 2.445002 16 17 18 19 16 O 0.000000 17 H 2.834832 0.000000 18 H 3.216665 4.162344 0.000000 19 H 2.834832 3.142164 1.746441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637375 0.7217701 0.6446453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536271228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924465968868E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946714 0.000011430 -0.001689064 2 6 -0.000537975 -0.000044082 -0.000133903 3 6 -0.000222394 -0.000003463 0.001178978 4 6 -0.000222394 0.000003463 0.001178977 5 6 -0.000537975 0.000044082 -0.000133902 6 6 -0.000946714 -0.000011430 -0.001689063 7 1 -0.000094825 -0.000004551 -0.000252328 8 1 -0.000044624 -0.000003719 -0.000011721 9 1 -0.000044624 0.000003719 -0.000011721 10 1 -0.000094825 0.000004551 -0.000252328 11 6 -0.000245777 -0.000160941 0.001644772 12 6 -0.000245777 0.000160941 0.001644773 13 1 -0.000028934 -0.000037715 0.000211744 14 8 0.003704210 0.000000000 0.000291952 15 16 0.001293671 0.000000000 0.000213653 16 8 -0.000661571 0.000000000 -0.002732081 17 1 -0.000046912 0.000105024 0.000164758 18 1 -0.000028934 0.000037715 0.000211745 19 1 -0.000046912 -0.000105024 0.000164758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704210 RMS 0.000841172 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939960 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01139 # 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 -3.035888 0.697314 0.188419 2 6 0 -1.866625 1.413280 -0.115005 3 6 0 -0.696788 0.712506 -0.382795 4 6 0 -0.696788 -0.712506 -0.382795 5 6 0 -1.866625 -1.413280 -0.115005 6 6 0 -3.035888 -0.697314 0.188419 7 1 0 -3.946703 1.241399 0.436277 8 1 0 -1.873444 2.501393 -0.110538 9 1 0 -1.873443 -2.501393 -0.110538 10 1 0 -3.946703 -1.241400 0.436277 11 6 0 0.663594 -1.316744 -0.515711 12 6 0 0.663594 1.316745 -0.515711 13 1 0 0.763723 2.269402 0.036071 14 8 0 1.579072 0.000000 1.580423 15 16 0 1.680504 0.000000 0.138696 16 8 0 2.990078 0.000000 -0.468460 17 1 0 0.911164 1.578977 -1.561400 18 1 0 0.763723 -2.269402 0.036071 19 1 0 0.911164 -1.578977 -1.561400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407883 1.389717 0.000000 4 C 2.790209 2.441146 1.425012 0.000000 5 C 2.431841 2.826560 2.441146 1.389717 0.000000 6 C 1.394628 2.431841 2.790209 2.407883 1.404225 7 H 1.089517 2.158745 3.393015 3.879507 3.417303 8 H 2.166876 1.088144 2.158416 3.433335 3.914681 9 H 3.416486 3.914681 3.433335 2.158416 1.088144 10 H 2.156300 3.417303 3.879507 3.393015 2.158745 11 C 4.270643 3.743742 2.446664 1.494460 2.563570 12 C 3.816498 2.563570 1.494460 2.446664 3.743742 13 H 4.114816 2.770289 2.175424 3.346688 4.528101 14 O 4.870501 4.092025 3.088921 3.088921 4.092025 15 S 4.767921 3.826728 2.535969 2.535969 3.826728 16 O 6.101639 5.070488 3.756060 3.756060 5.070488 17 H 4.406633 3.136180 2.173797 3.037353 4.331486 18 H 4.823034 4.528101 3.346688 2.175424 2.770289 19 H 4.880839 4.331486 3.037353 2.173797 3.136180 6 7 8 9 10 6 C 0.000000 7 H 2.156300 0.000000 8 H 3.416486 2.486965 0.000000 9 H 2.166876 4.313457 5.002786 0.000000 10 H 1.089517 2.482799 4.313457 2.486965 0.000000 11 C 3.816498 5.357725 4.602054 2.829154 4.708163 12 C 4.270643 4.708163 2.829154 4.602054 5.357725 13 H 4.823034 4.837878 2.651407 5.453130 5.888464 14 O 4.870501 5.777918 4.586522 4.586522 5.777918 15 S 4.767921 5.770189 4.353117 4.353117 5.770189 16 O 6.101639 7.104826 5.480777 5.480777 7.104826 17 H 4.880839 5.263416 3.272597 5.148637 5.961888 18 H 4.114816 5.888464 5.453130 2.651407 4.837878 19 H 4.406633 5.961888 5.148637 3.272597 5.263416 11 12 13 14 15 11 C 0.000000 12 C 2.633489 0.000000 13 H 3.629730 1.105462 0.000000 14 O 2.639260 2.639260 2.863565 0.000000 15 S 1.787784 1.787784 2.449736 1.445290 0.000000 16 O 2.673682 2.673682 3.218912 2.487742 1.443476 17 H 3.088683 1.106130 1.746523 3.579151 2.444459 18 H 1.105462 3.629730 4.538804 2.863565 2.449736 19 H 1.106130 3.088683 4.169374 3.579151 2.444459 16 17 18 19 16 O 0.000000 17 H 2.830118 0.000000 18 H 3.218912 4.169374 0.000000 19 H 2.830118 3.157954 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668695 0.7199009 0.6428135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505611265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928712201832E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894500 0.000011553 -0.001635913 2 6 -0.000514849 -0.000043211 -0.000138371 3 6 -0.000217664 -0.000003331 0.001134989 4 6 -0.000217664 0.000003331 0.001134989 5 6 -0.000514849 0.000043211 -0.000138370 6 6 -0.000894500 -0.000011553 -0.001635913 7 1 -0.000088671 -0.000004467 -0.000243697 8 1 -0.000042720 -0.000003646 -0.000012380 9 1 -0.000042720 0.000003646 -0.000012380 10 1 -0.000088671 0.000004467 -0.000243697 11 6 -0.000238919 -0.000156917 0.001610152 12 6 -0.000238919 0.000156917 0.001610152 13 1 -0.000028662 -0.000038392 0.000207464 14 8 0.003601784 0.000000000 0.000258252 15 16 0.001230315 0.000000000 0.000216982 16 8 -0.000690754 0.000000000 -0.002645549 17 1 -0.000044688 0.000103012 0.000162914 18 1 -0.000028662 0.000038392 0.000207464 19 1 -0.000044688 -0.000103012 0.000162914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601784 RMS 0.000815731 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071766 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25570 # 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 -3.041513 0.697318 0.178147 2 6 0 -1.869797 1.413137 -0.115916 3 6 0 -0.698036 0.712422 -0.375697 4 6 0 -0.698036 -0.712422 -0.375697 5 6 0 -1.869797 -1.413137 -0.115916 6 6 0 -3.041513 -0.697318 0.178147 7 1 0 -3.954348 1.241443 0.418353 8 1 0 -1.876605 2.501261 -0.111504 9 1 0 -1.876605 -2.501261 -0.111504 10 1 0 -3.954348 -1.241443 0.418353 11 6 0 0.662039 -1.317708 -0.505525 12 6 0 0.662039 1.317708 -0.505525 13 1 0 0.761577 2.267181 0.052088 14 8 0 1.596077 0.000000 1.581804 15 16 0 1.683306 0.000000 0.139178 16 8 0 2.986907 0.000000 -0.481039 17 1 0 0.908000 1.586975 -1.549946 18 1 0 0.761577 -2.267181 0.052088 19 1 0 0.908000 -1.586975 -1.549946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408081 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826275 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408081 1.404203 7 H 1.089514 2.158767 3.393221 3.879649 3.417250 8 H 2.166822 1.088154 2.158418 3.433159 3.914406 9 H 3.416404 3.914406 3.433159 2.158418 1.088154 10 H 2.156331 3.417250 3.879649 3.393221 2.158767 11 C 4.271304 3.744263 2.447057 1.494333 2.563415 12 C 3.816882 2.563415 1.494333 2.447057 3.744263 13 H 4.116291 2.771596 2.175027 3.345370 4.527372 14 O 4.895277 4.109926 3.098759 3.098759 4.109926 15 S 4.776158 3.832307 2.538391 2.538391 3.832307 16 O 6.104312 5.071277 3.754657 3.754657 5.071277 17 H 4.401869 3.130946 2.173259 3.040631 4.332814 18 H 4.823654 4.527372 3.345370 2.175027 2.771596 19 H 4.878827 4.332814 3.040631 2.173259 3.130946 6 7 8 9 10 6 C 0.000000 7 H 2.156331 0.000000 8 H 3.416404 2.486947 0.000000 9 H 2.166822 4.313421 5.002521 0.000000 10 H 1.089514 2.482887 4.313421 2.486947 0.000000 11 C 3.816882 5.358530 4.602661 2.828561 4.708545 12 C 4.271304 4.708545 2.828561 4.602661 5.358530 13 H 4.823654 4.840066 2.653593 5.452045 5.889358 14 O 4.895277 5.805344 4.602512 4.602512 5.805344 15 S 4.776158 5.779469 4.357994 4.357994 5.779469 16 O 6.104312 7.108524 5.481479 5.481479 7.108524 17 H 4.878827 5.256998 3.264821 5.151389 5.959579 18 H 4.116291 5.889358 5.452045 2.653593 4.840066 19 H 4.401869 5.959579 5.151389 3.264821 5.256998 11 12 13 14 15 11 C 0.000000 12 C 2.635417 0.000000 13 H 3.629362 1.105594 0.000000 14 O 2.639265 2.639265 2.859463 0.000000 15 S 1.787452 1.787452 2.448934 1.445260 0.000000 16 O 2.672446 2.672446 3.221247 2.487917 1.443623 17 H 3.096530 1.106263 1.746607 3.577680 2.443917 18 H 1.105594 3.629362 4.534362 2.859463 2.448934 19 H 1.106263 3.096530 4.176418 3.577680 2.443917 16 17 18 19 16 O 0.000000 17 H 2.825404 0.000000 18 H 3.221247 4.176418 0.000000 19 H 2.825404 3.173950 1.746607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698876 0.7180719 0.6410240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494178001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932830999146E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000844414 0.000011677 -0.001584154 2 6 -0.000492002 -0.000042347 -0.000141500 3 6 -0.000212546 -0.000003142 0.001092878 4 6 -0.000212546 0.000003142 0.001092877 5 6 -0.000492002 0.000042347 -0.000141500 6 6 -0.000844414 -0.000011677 -0.001584153 7 1 -0.000082795 -0.000004395 -0.000235376 8 1 -0.000040820 -0.000003575 -0.000012850 9 1 -0.000040820 0.000003575 -0.000012850 10 1 -0.000082795 0.000004395 -0.000235375 11 6 -0.000231924 -0.000152960 0.001575227 12 6 -0.000231924 0.000152960 0.001575227 13 1 -0.000028322 -0.000039054 0.000203105 14 8 0.003498373 0.000000000 0.000224693 15 16 0.001169405 0.000000000 0.000218274 16 8 -0.000716926 0.000000000 -0.002559649 17 1 -0.000042602 0.000100962 0.000161010 18 1 -0.000028322 0.000039054 0.000203105 19 1 -0.000042602 -0.000100962 0.000161010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498373 RMS 0.000790632 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216100 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50000 # 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 -3.046991 0.697324 0.167889 2 6 0 -1.872921 1.412995 -0.116872 3 6 0 -0.699289 0.712337 -0.368647 4 6 0 -0.699289 -0.712337 -0.368647 5 6 0 -1.872921 -1.412995 -0.116872 6 6 0 -3.046991 -0.697324 0.167889 7 1 0 -3.961767 1.241487 0.400493 8 1 0 -1.879718 2.501129 -0.112531 9 1 0 -1.879718 -2.501129 -0.112531 10 1 0 -3.961767 -1.241487 0.400493 11 6 0 0.660482 -1.318676 -0.495250 12 6 0 0.660482 1.318676 -0.495250 13 1 0 0.759395 2.264866 0.068283 14 8 0 1.613106 0.000000 1.583068 15 16 0 1.686047 0.000000 0.139676 16 8 0 2.983518 0.000000 -0.493595 17 1 0 0.904900 1.595075 -1.538310 18 1 0 0.759395 -2.264866 0.068283 19 1 0 0.904900 -1.595075 -1.538310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408278 1.389866 0.000000 4 C 2.790470 2.440869 1.424674 0.000000 5 C 2.431661 2.825991 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408278 1.404177 7 H 1.089510 2.158786 3.393426 3.879790 3.417194 8 H 2.166766 1.088163 2.158422 3.432983 3.914132 9 H 3.416323 3.914132 3.432983 2.158422 1.088163 10 H 2.156364 3.417194 3.879790 3.393426 2.158786 11 C 4.271927 3.744773 2.447451 1.494205 2.563239 12 C 3.817222 2.563239 1.494205 2.447451 3.744773 13 H 4.117728 2.772915 2.174629 3.344010 4.526592 14 O 4.919908 4.127800 3.108663 3.108663 4.127800 15 S 4.784214 3.837790 2.540796 2.540796 3.837790 16 O 6.106624 5.071832 3.753145 3.753145 5.071832 17 H 4.397103 3.125689 2.172731 3.043958 4.334197 18 H 4.824217 4.526592 3.344010 2.174629 2.772915 19 H 4.876849 4.334197 3.043958 2.172731 3.125689 6 7 8 9 10 6 C 0.000000 7 H 2.156364 0.000000 8 H 3.416323 2.486930 0.000000 9 H 2.166766 4.313385 5.002257 0.000000 10 H 1.089510 2.482973 4.313385 2.486930 0.000000 11 C 3.817222 5.359288 4.603259 2.827946 4.708874 12 C 4.271927 4.708874 2.827946 4.603259 5.359288 13 H 4.824217 4.842214 2.655829 5.450900 5.890182 14 O 4.919908 5.832579 4.618497 4.618497 5.832579 15 S 4.784214 5.788534 4.362789 4.362789 5.788534 16 O 6.106624 7.111798 5.481963 5.481963 7.111798 17 H 4.876849 5.250565 3.256973 5.154205 5.957306 18 H 4.117728 5.890182 5.450900 2.655829 4.842214 19 H 4.397103 5.957306 5.154205 3.256973 5.250565 11 12 13 14 15 11 C 0.000000 12 C 2.637352 0.000000 13 H 3.628929 1.105726 0.000000 14 O 2.639281 2.639281 2.855348 0.000000 15 S 1.787126 1.787126 2.448142 1.445234 0.000000 16 O 2.671218 2.671218 3.223670 2.488083 1.443767 17 H 3.104458 1.106396 1.746692 3.576145 2.443377 18 H 1.105726 3.628929 4.529732 2.855348 2.448142 19 H 1.106396 3.104458 4.183474 3.576145 2.443377 16 17 18 19 16 O 0.000000 17 H 2.820699 0.000000 18 H 3.223670 4.183474 0.000000 19 H 2.820699 3.190150 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727968 0.7162833 0.6392764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502459666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936824298417E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796351 0.000011804 -0.001533635 2 6 -0.000469566 -0.000041492 -0.000143534 3 6 -0.000207136 -0.000002937 0.001052388 4 6 -0.000207136 0.000002937 0.001052389 5 6 -0.000469566 0.000041492 -0.000143533 6 6 -0.000796351 -0.000011804 -0.001533635 7 1 -0.000077183 -0.000004332 -0.000227323 8 1 -0.000038939 -0.000003504 -0.000013168 9 1 -0.000038939 0.000003504 -0.000013168 10 1 -0.000077183 0.000004332 -0.000227323 11 6 -0.000224851 -0.000149000 0.001539989 12 6 -0.000224851 0.000149000 0.001539989 13 1 -0.000027925 -0.000039694 0.000198657 14 8 0.003394586 0.000000000 0.000191617 15 16 0.001110830 0.000000000 0.000218019 16 8 -0.000740242 0.000000000 -0.002474467 17 1 -0.000040636 0.000098853 0.000159040 18 1 -0.000027925 0.000039694 0.000198657 19 1 -0.000040636 -0.000098853 0.000159040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394586 RMS 0.000765896 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372503 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74431 # 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 -3.052325 0.697331 0.157643 2 6 0 -1.875995 1.412854 -0.117868 3 6 0 -0.700546 0.712251 -0.361642 4 6 0 -0.700546 -0.712251 -0.361642 5 6 0 -1.875995 -1.412854 -0.117868 6 6 0 -3.052325 -0.697331 0.157643 7 1 0 -3.968964 1.241529 0.382691 8 1 0 -1.882779 2.500997 -0.113612 9 1 0 -1.882779 -2.500997 -0.113612 10 1 0 -3.968964 -1.241529 0.382691 11 6 0 0.658922 -1.319646 -0.484888 12 6 0 0.658922 1.319646 -0.484888 13 1 0 0.757180 2.262455 0.084653 14 8 0 1.630150 0.000000 1.584210 15 16 0 1.688728 0.000000 0.140187 16 8 0 2.979911 0.000000 -0.506123 17 1 0 0.901861 1.603275 -1.526491 18 1 0 0.757180 -2.262455 0.084653 19 1 0 0.901861 -1.603275 -1.526491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408474 1.389947 0.000000 4 C 2.790599 2.440733 1.424502 0.000000 5 C 2.431571 2.825708 2.440733 1.389947 0.000000 6 C 1.394662 2.431571 2.790599 2.408474 1.404148 7 H 1.089507 2.158803 3.393630 3.879929 3.417137 8 H 2.166709 1.088173 2.158427 3.432806 3.913859 9 H 3.416243 3.913859 3.432806 2.158427 1.088173 10 H 2.156398 3.417137 3.879929 3.393630 2.158803 11 C 4.272516 3.745272 2.447845 1.494079 2.563044 12 C 3.817522 2.563044 1.494079 2.447845 3.745272 13 H 4.119135 2.774247 2.174230 3.342607 4.525762 14 O 4.944385 4.145634 3.118619 3.118619 4.145634 15 S 4.792093 3.843175 2.543179 2.543179 3.843175 16 O 6.108578 5.072152 3.751525 3.751525 5.072152 17 H 4.392338 3.120411 2.172213 3.047334 4.335636 18 H 4.824727 4.525762 3.342607 2.174230 2.774247 19 H 4.874904 4.335636 3.047334 2.172213 3.120411 6 7 8 9 10 6 C 0.000000 7 H 2.156398 0.000000 8 H 3.416243 2.486915 0.000000 9 H 2.166709 4.313350 5.001994 0.000000 10 H 1.089507 2.483058 4.313350 2.486915 0.000000 11 C 3.817522 5.360004 4.603847 2.827310 4.709154 12 C 4.272516 4.709154 2.827310 4.603847 5.360004 13 H 4.824727 4.844333 2.658119 5.449695 5.890940 14 O 4.944385 5.859619 4.634465 4.634465 5.859619 15 S 4.792093 5.797386 4.367501 4.367501 5.797386 16 O 6.108578 7.114651 5.482227 5.482227 7.114651 17 H 4.874904 5.244119 3.249055 5.157083 5.955068 18 H 4.119135 5.890940 5.449695 2.658119 4.844333 19 H 4.392338 5.955068 5.157083 3.249055 5.244119 11 12 13 14 15 11 C 0.000000 12 C 2.639292 0.000000 13 H 3.628426 1.105857 0.000000 14 O 2.639302 2.639302 2.851219 0.000000 15 S 1.786808 1.786808 2.447359 1.445211 0.000000 16 O 2.670001 2.670001 3.226182 2.488242 1.443909 17 H 3.112463 1.106528 1.746779 3.574544 2.442840 18 H 1.105857 3.628426 4.524910 2.851219 2.447359 19 H 1.106528 3.112463 4.190536 3.574544 2.442840 16 17 18 19 16 O 0.000000 17 H 2.816014 0.000000 18 H 3.226182 4.190536 0.000000 19 H 2.816014 3.206551 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756017 0.7145351 0.6375702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530794656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940694032317E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750299 0.000011813 -0.001484214 2 6 -0.000447461 -0.000040643 -0.000144709 3 6 -0.000201582 -0.000002589 0.001013348 4 6 -0.000201583 0.000002589 0.001013347 5 6 -0.000447461 0.000040643 -0.000144709 6 6 -0.000750299 -0.000011813 -0.001484213 7 1 -0.000071821 -0.000004275 -0.000219508 8 1 -0.000037087 -0.000003435 -0.000013365 9 1 -0.000037087 0.000003435 -0.000013365 10 1 -0.000071821 0.000004275 -0.000219508 11 6 -0.000217737 -0.000144984 0.001504459 12 6 -0.000217737 0.000144984 0.001504459 13 1 -0.000027483 -0.000040308 0.000194119 14 8 0.003290863 0.000000000 0.000159259 15 16 0.001054487 0.000000000 0.000216568 16 8 -0.000760859 0.000000000 -0.002390093 17 1 -0.000038775 0.000096682 0.000157003 18 1 -0.000027483 0.000040308 0.000194119 19 1 -0.000038775 -0.000096682 0.000157003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290863 RMS 0.000741533 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541223 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98861 # 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 -3.057515 0.697339 0.147406 2 6 0 -1.879016 1.412713 -0.118901 3 6 0 -0.701805 0.712164 -0.354677 4 6 0 -0.701805 -0.712164 -0.354677 5 6 0 -1.879016 -1.412713 -0.118901 6 6 0 -3.057515 -0.697339 0.147406 7 1 0 -3.975943 1.241570 0.364942 8 1 0 -1.885788 2.500866 -0.114740 9 1 0 -1.885788 -2.500866 -0.114740 10 1 0 -3.975943 -1.241570 0.364942 11 6 0 0.657362 -1.320618 -0.474440 12 6 0 0.657362 1.320618 -0.474440 13 1 0 0.754935 2.259945 0.101195 14 8 0 1.647205 0.000000 1.585227 15 16 0 1.691348 0.000000 0.140710 16 8 0 2.976088 0.000000 -0.518620 17 1 0 0.898881 1.611574 -1.514491 18 1 0 0.754935 -2.259945 0.101195 19 1 0 0.898881 -1.611574 -1.514491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408667 1.390031 0.000000 4 C 2.790727 2.440599 1.424329 0.000000 5 C 2.431481 2.825427 2.440599 1.390031 0.000000 6 C 1.394679 2.431481 2.790727 2.408667 1.404115 7 H 1.089504 2.158819 3.393833 3.880066 3.417079 8 H 2.166651 1.088182 2.158435 3.432631 3.913588 9 H 3.416165 3.913588 3.432631 2.158435 1.088182 10 H 2.156433 3.417079 3.880066 3.393833 2.158819 11 C 4.273073 3.745760 2.448241 1.493952 2.562831 12 C 3.817785 2.562831 1.493952 2.448241 3.745760 13 H 4.120516 2.775598 2.173830 3.341160 4.524883 14 O 4.968703 4.163418 3.128619 3.128619 4.163418 15 S 4.799795 3.848461 2.545539 2.545539 3.848461 16 O 6.110176 5.072235 3.749794 3.749794 5.072235 17 H 4.387573 3.115113 2.171705 3.050758 4.337130 18 H 4.825189 4.524883 3.341160 2.173830 2.775598 19 H 4.872992 4.337130 3.050758 2.171705 3.115113 6 7 8 9 10 6 C 0.000000 7 H 2.156433 0.000000 8 H 3.416165 2.486900 0.000000 9 H 2.166651 4.313314 5.001733 0.000000 10 H 1.089504 2.483141 4.313314 2.486900 0.000000 11 C 3.817785 5.360680 4.604426 2.826655 4.709387 12 C 4.273073 4.709387 2.826655 4.604426 5.360680 13 H 4.825189 4.846428 2.660468 5.448429 5.891637 14 O 4.968703 5.886458 4.650404 4.650404 5.886458 15 S 4.799795 5.806028 4.372126 4.372126 5.806028 16 O 6.110176 7.117087 5.482271 5.482271 7.117087 17 H 4.872992 5.237660 3.241068 5.160024 5.952866 18 H 4.120516 5.891637 5.448429 2.660468 4.846428 19 H 4.387573 5.952866 5.160024 3.241068 5.237660 11 12 13 14 15 11 C 0.000000 12 C 2.641237 0.000000 13 H 3.627852 1.105989 0.000000 14 O 2.639328 2.639328 2.847078 0.000000 15 S 1.786496 1.786496 2.446586 1.445191 0.000000 16 O 2.668797 2.668797 3.228784 2.488394 1.444048 17 H 3.120543 1.106659 1.746868 3.572872 2.442308 18 H 1.105989 3.627852 4.519891 2.847078 2.446586 19 H 1.106659 3.120543 4.197597 3.572872 2.442308 16 17 18 19 16 O 0.000000 17 H 2.811356 0.000000 18 H 3.228784 4.197597 0.000000 19 H 2.811356 3.223148 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783060 0.7128273 0.6359051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0579422149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944442133369E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706100 0.000011844 -0.001435820 2 6 -0.000425889 -0.000039802 -0.000145150 3 6 -0.000195867 -0.000002243 0.000975579 4 6 -0.000195867 0.000002243 0.000975580 5 6 -0.000425889 0.000039802 -0.000145150 6 6 -0.000706101 -0.000011844 -0.001435821 7 1 -0.000066697 -0.000004224 -0.000211905 8 1 -0.000035271 -0.000003368 -0.000013464 9 1 -0.000035271 0.000003368 -0.000013464 10 1 -0.000066697 0.000004224 -0.000211905 11 6 -0.000210618 -0.000140907 0.001468684 12 6 -0.000210618 0.000140907 0.001468684 13 1 -0.000027002 -0.000040892 0.000189493 14 8 0.003187531 0.000000000 0.000127802 15 16 0.001000289 0.000000000 0.000214185 16 8 -0.000778915 0.000000000 -0.002306622 17 1 -0.000037008 0.000094440 0.000154901 18 1 -0.000027001 0.000040892 0.000189493 19 1 -0.000037008 -0.000094440 0.000154901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187531 RMS 0.000717556 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722791 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23291 # 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 -3.062563 0.697349 0.137179 2 6 0 -1.881983 1.412573 -0.119968 3 6 0 -0.703066 0.712077 -0.347751 4 6 0 -0.703066 -0.712077 -0.347751 5 6 0 -1.881983 -1.412573 -0.119968 6 6 0 -3.062563 -0.697349 0.137179 7 1 0 -3.982707 1.241611 0.347243 8 1 0 -1.888741 2.500736 -0.115910 9 1 0 -1.888741 -2.500736 -0.115910 10 1 0 -3.982707 -1.241611 0.347243 11 6 0 0.655801 -1.321592 -0.463908 12 6 0 0.655801 1.321592 -0.463908 13 1 0 0.752662 2.257335 0.117904 14 8 0 1.664264 0.000000 1.586114 15 16 0 1.693908 0.000000 0.141242 16 8 0 2.972051 0.000000 -0.531083 17 1 0 0.895956 1.619968 -1.502310 18 1 0 0.752662 -2.257335 0.117904 19 1 0 0.895956 -1.619968 -1.502310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408859 1.390118 0.000000 4 C 2.790855 2.440466 1.424155 0.000000 5 C 2.431392 2.825147 2.440466 1.390118 0.000000 6 C 1.394698 2.431392 2.790855 2.408859 1.404080 7 H 1.089501 2.158832 3.394035 3.880202 3.417019 8 H 2.166592 1.088192 2.158443 3.432455 3.913318 9 H 3.416089 3.913318 3.432455 2.158443 1.088192 10 H 2.156469 3.417019 3.880202 3.394035 2.158832 11 C 4.273600 3.746238 2.448637 1.493827 2.562600 12 C 3.818012 2.562600 1.493827 2.448637 3.746238 13 H 4.121877 2.776969 2.173430 3.339668 4.523954 14 O 4.992855 4.181142 3.138653 3.138653 4.181142 15 S 4.807321 3.853647 2.547872 2.547872 3.853647 16 O 6.111418 5.072083 3.747952 3.747952 5.072083 17 H 4.382810 3.109795 2.171207 3.054228 4.338677 18 H 4.825605 4.523954 3.339668 2.173430 2.776969 19 H 4.871114 4.338677 3.054228 2.171207 3.109795 6 7 8 9 10 6 C 0.000000 7 H 2.156469 0.000000 8 H 3.416089 2.486886 0.000000 9 H 2.166592 4.313278 5.001473 0.000000 10 H 1.089501 2.483222 4.313278 2.486886 0.000000 11 C 3.818012 5.361318 4.604996 2.825982 4.709577 12 C 4.273600 4.709577 2.825982 4.604996 5.361318 13 H 4.825605 4.848506 2.662878 5.447102 5.892278 14 O 4.992855 5.913094 4.666306 4.666306 5.913094 15 S 4.807321 5.814464 4.376664 4.376664 5.814464 16 O 6.111418 7.119109 5.482093 5.482093 7.119109 17 H 4.871114 5.231190 3.233016 5.163027 5.950700 18 H 4.121877 5.892278 5.447102 2.662878 4.848506 19 H 4.382810 5.950700 5.163027 3.233016 5.231190 11 12 13 14 15 11 C 0.000000 12 C 2.643184 0.000000 13 H 3.627203 1.106120 0.000000 14 O 2.639355 2.639355 2.842925 0.000000 15 S 1.786191 1.786191 2.445823 1.445176 0.000000 16 O 2.667608 2.667608 3.231475 2.488539 1.444185 17 H 3.128694 1.106789 1.746958 3.571129 2.441780 18 H 1.106120 3.627203 4.514669 2.842925 2.445823 19 H 1.106789 3.128694 4.204652 3.571129 2.441780 16 17 18 19 16 O 0.000000 17 H 2.806733 0.000000 18 H 3.231475 4.204652 0.000000 19 H 2.806733 3.239936 1.746958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809131 0.7111598 0.6342805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9648522733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948070536469E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663726 0.000011822 -0.001388370 2 6 -0.000404802 -0.000038968 -0.000145005 3 6 -0.000190072 -0.000001841 0.000938975 4 6 -0.000190072 0.000001841 0.000938974 5 6 -0.000404802 0.000038968 -0.000145005 6 6 -0.000663726 -0.000011822 -0.001388369 7 1 -0.000061803 -0.000004177 -0.000204496 8 1 -0.000033496 -0.000003300 -0.000013486 9 1 -0.000033496 0.000003300 -0.000013486 10 1 -0.000061803 0.000004177 -0.000204496 11 6 -0.000203514 -0.000136767 0.001432697 12 6 -0.000203514 0.000136768 0.001432697 13 1 -0.000026488 -0.000041444 0.000184786 14 8 0.003084835 0.000000000 0.000097387 15 16 0.000948132 0.000000000 0.000211110 16 8 -0.000794506 0.000000000 -0.002224167 17 1 -0.000035330 0.000092135 0.000152734 18 1 -0.000026488 0.000041444 0.000184786 19 1 -0.000035330 -0.000092135 0.000152734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084835 RMS 0.000693971 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916298 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47722 # 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 -3.067470 0.697359 0.126961 2 6 0 -1.884895 1.412435 -0.121068 3 6 0 -0.704326 0.711990 -0.340863 4 6 0 -0.704326 -0.711990 -0.340863 5 6 0 -1.884895 -1.412435 -0.121068 6 6 0 -3.067470 -0.697359 0.126961 7 1 0 -3.989258 1.241651 0.329590 8 1 0 -1.891637 2.500607 -0.117119 9 1 0 -1.891637 -2.500607 -0.117119 10 1 0 -3.989258 -1.241651 0.329590 11 6 0 0.654240 -1.322566 -0.453293 12 6 0 0.654240 1.322566 -0.453293 13 1 0 0.750362 2.254621 0.134776 14 8 0 1.681323 0.000000 1.586868 15 16 0 1.696409 0.000000 0.141783 16 8 0 2.967799 0.000000 -0.543508 17 1 0 0.893085 1.628454 -1.489948 18 1 0 0.750362 -2.254621 0.134776 19 1 0 0.893085 -1.628454 -1.489948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409050 1.390207 0.000000 4 C 2.790981 2.440335 1.423981 0.000000 5 C 2.431302 2.824869 2.440335 1.390207 0.000000 6 C 1.394718 2.431302 2.790981 2.409050 1.404042 7 H 1.089498 2.158843 3.394235 3.880335 3.416959 8 H 2.166532 1.088201 2.158453 3.432281 3.913050 9 H 3.416013 3.913050 3.432281 2.158453 1.088201 10 H 2.156505 3.416959 3.880335 3.394235 2.158843 11 C 4.274098 3.746707 2.449033 1.493702 2.562354 12 C 3.818207 2.562354 1.493702 2.449033 3.746707 13 H 4.123222 2.778365 2.173029 3.338133 4.522978 14 O 5.016838 4.198801 3.148713 3.148713 4.198801 15 S 4.814672 3.858731 2.550178 2.550178 3.858731 16 O 6.112308 5.071693 3.745997 3.745997 5.071693 17 H 4.378050 3.104460 2.170720 3.057744 4.340277 18 H 4.825980 4.522978 3.338133 2.173029 2.778365 19 H 4.869270 4.340277 3.057744 2.170720 3.104460 6 7 8 9 10 6 C 0.000000 7 H 2.156505 0.000000 8 H 3.416013 2.486873 0.000000 9 H 2.166532 4.313243 5.001215 0.000000 10 H 1.089498 2.483302 4.313243 2.486873 0.000000 11 C 3.818207 5.361921 4.605557 2.825294 4.709727 12 C 4.274098 4.709727 2.825294 4.605557 5.361921 13 H 4.825980 4.850573 2.665355 5.445714 5.892866 14 O 5.016838 5.939523 4.682163 4.682163 5.939523 15 S 4.814672 5.822696 4.381112 4.381112 5.822696 16 O 6.112308 7.120719 5.481693 5.481693 7.120719 17 H 4.869270 5.224711 3.224901 5.166090 5.948571 18 H 4.123222 5.892866 5.445714 2.665355 4.850573 19 H 4.378050 5.948571 5.166090 3.224901 5.224711 11 12 13 14 15 11 C 0.000000 12 C 2.645132 0.000000 13 H 3.626476 1.106251 0.000000 14 O 2.639382 2.639382 2.838763 0.000000 15 S 1.785893 1.785893 2.445070 1.445163 0.000000 16 O 2.666435 2.666435 3.234256 2.488679 1.444318 17 H 3.136912 1.106919 1.747050 3.569311 2.441258 18 H 1.106251 3.626476 4.509241 2.838763 2.445070 19 H 1.106919 3.136912 4.211694 3.569311 2.441258 16 17 18 19 16 O 0.000000 17 H 2.802151 0.000000 18 H 3.234256 4.211694 0.000000 19 H 2.802151 3.256908 1.747050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834257 0.7095324 0.6326963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738214713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951581179783E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623070 0.000011823 -0.001341825 2 6 -0.000384303 -0.000038142 -0.000144358 3 6 -0.000184190 -0.000001447 0.000903425 4 6 -0.000184190 0.000001447 0.000903427 5 6 -0.000384303 0.000038142 -0.000144357 6 6 -0.000623070 -0.000011823 -0.001341826 7 1 -0.000057127 -0.000004134 -0.000197261 8 1 -0.000031764 -0.000003234 -0.000013442 9 1 -0.000031764 0.000003234 -0.000013442 10 1 -0.000057127 0.000004134 -0.000197261 11 6 -0.000196441 -0.000132556 0.001396559 12 6 -0.000196441 0.000132555 0.001396559 13 1 -0.000025949 -0.000041963 0.000180006 14 8 0.002982967 0.000000000 0.000068094 15 16 0.000897962 0.000000000 0.000207461 16 8 -0.000807781 0.000000000 -0.002142783 17 1 -0.000033729 0.000089767 0.000150510 18 1 -0.000025949 0.000041963 0.000180006 19 1 -0.000033729 -0.000089767 0.000150510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982967 RMS 0.000670784 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124352 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72152 # 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 -3.072235 0.697370 0.116751 2 6 0 -1.887751 1.412297 -0.122197 3 6 0 -0.705585 0.711903 -0.334009 4 6 0 -0.705585 -0.711903 -0.334009 5 6 0 -1.887751 -1.412297 -0.122197 6 6 0 -3.072235 -0.697371 0.116751 7 1 0 -3.995600 1.241690 0.311982 8 1 0 -1.894475 2.500479 -0.118362 9 1 0 -1.894474 -2.500479 -0.118362 10 1 0 -3.995600 -1.241690 0.311982 11 6 0 0.652680 -1.323539 -0.442597 12 6 0 0.652680 1.323539 -0.442597 13 1 0 0.748037 2.251800 0.151808 14 8 0 1.698376 0.000000 1.587487 15 16 0 1.698851 0.000000 0.142332 16 8 0 2.963334 0.000000 -0.555891 17 1 0 0.890266 1.637029 -1.477406 18 1 0 0.748037 -2.251800 0.151808 19 1 0 0.890266 -1.637028 -1.477406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409238 1.390299 0.000000 4 C 2.791105 2.440206 1.423806 0.000000 5 C 2.431213 2.824594 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791105 2.409238 1.404001 7 H 1.089495 2.158853 3.394433 3.880467 3.416897 8 H 2.166472 1.088210 2.158464 3.432108 3.912784 9 H 3.415939 3.912784 3.432108 2.158464 1.088210 10 H 2.156542 3.416897 3.880467 3.394433 2.158853 11 C 4.274569 3.747165 2.449429 1.493578 2.562094 12 C 3.818371 2.562094 1.493578 2.449429 3.747165 13 H 4.124556 2.779788 2.172630 3.336551 4.521954 14 O 5.040647 4.216386 3.158795 3.158795 4.216386 15 S 4.821850 3.863712 2.552454 2.552454 3.863712 16 O 6.112845 5.071065 3.743930 3.743930 5.071065 17 H 4.373295 3.099108 2.170243 3.061303 4.341930 18 H 4.826315 4.521954 3.336551 2.172630 2.779788 19 H 4.867461 4.341930 3.061303 2.170243 3.099108 6 7 8 9 10 6 C 0.000000 7 H 2.156542 0.000000 8 H 3.415939 2.486860 0.000000 9 H 2.166472 4.313207 5.000959 0.000000 10 H 1.089495 2.483380 4.313207 2.486860 0.000000 11 C 3.818371 5.362490 4.606110 2.824591 4.709840 12 C 4.274569 4.709840 2.824591 4.606110 5.362490 13 H 4.826315 4.852635 2.667902 5.444265 5.893405 14 O 5.040647 5.965741 4.697967 4.697967 5.965741 15 S 4.821850 5.830724 4.385470 4.385470 5.830724 16 O 6.112845 7.121921 5.481071 5.481071 7.121921 17 H 4.867461 5.218226 3.216726 5.169212 5.946479 18 H 4.124556 5.893405 5.444265 2.667902 4.852635 19 H 4.373295 5.946479 5.169212 3.216726 5.218226 11 12 13 14 15 11 C 0.000000 12 C 2.647078 0.000000 13 H 3.625667 1.106381 0.000000 14 O 2.639408 2.639408 2.834594 0.000000 15 S 1.785601 1.785601 2.444328 1.445155 0.000000 16 O 2.665279 2.665279 3.237126 2.488812 1.444449 17 H 3.145193 1.107047 1.747144 3.567418 2.440742 18 H 1.106381 3.625667 4.503601 2.834594 2.444328 19 H 1.107047 3.145193 4.218715 3.567418 2.440742 16 17 18 19 16 O 0.000000 17 H 2.797618 0.000000 18 H 3.237126 4.218715 0.000000 19 H 2.797618 3.274057 1.747144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858465 0.7079450 0.6311519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7848603767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954976005454E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584063 0.000011864 -0.001296144 2 6 -0.000364430 -0.000037325 -0.000143286 3 6 -0.000178236 -0.000001093 0.000868861 4 6 -0.000178236 0.000001093 0.000868859 5 6 -0.000364430 0.000037325 -0.000143286 6 6 -0.000584063 -0.000011864 -0.001296142 7 1 -0.000052664 -0.000004092 -0.000190193 8 1 -0.000030080 -0.000003168 -0.000013348 9 1 -0.000030080 0.000003168 -0.000013348 10 1 -0.000052664 0.000004092 -0.000190193 11 6 -0.000189426 -0.000128301 0.001360306 12 6 -0.000189426 0.000128301 0.001360306 13 1 -0.000025388 -0.000042446 0.000175160 14 8 0.002882074 0.000000000 0.000040017 15 16 0.000849716 0.000000000 0.000203374 16 8 -0.000818818 0.000000000 -0.002062563 17 1 -0.000032200 0.000087338 0.000148230 18 1 -0.000025388 0.000042446 0.000175160 19 1 -0.000032199 -0.000087339 0.000148230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882074 RMS 0.000648000 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346037 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96582 # 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 -3.076861 0.697383 0.106549 2 6 0 -1.890548 1.412161 -0.123355 3 6 0 -0.706842 0.711816 -0.327191 4 6 0 -0.706842 -0.711816 -0.327191 5 6 0 -1.890548 -1.412161 -0.123355 6 6 0 -3.076861 -0.697383 0.106549 7 1 0 -4.001733 1.241728 0.294417 8 1 0 -1.897252 2.500353 -0.119637 9 1 0 -1.897252 -2.500353 -0.119637 10 1 0 -4.001733 -1.241728 0.294417 11 6 0 0.651122 -1.324511 -0.431821 12 6 0 0.651122 1.324511 -0.431821 13 1 0 0.745689 2.248872 0.168996 14 8 0 1.715421 0.000000 1.587966 15 16 0 1.701233 0.000000 0.142887 16 8 0 2.958658 0.000000 -0.568231 17 1 0 0.887499 1.645689 -1.464683 18 1 0 0.745689 -2.248872 0.168996 19 1 0 0.887499 -1.645688 -1.464683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409425 1.390393 0.000000 4 C 2.791229 2.440079 1.423631 0.000000 5 C 2.431124 2.824321 2.440079 1.390393 0.000000 6 C 1.394766 2.431124 2.791229 2.409425 1.403959 7 H 1.089493 2.158861 3.394629 3.880597 3.416835 8 H 2.166411 1.088219 2.158476 3.431935 3.912521 9 H 3.415867 3.912521 3.431935 2.158476 1.088219 10 H 2.156579 3.416835 3.880597 3.394629 2.158861 11 C 4.275015 3.747614 2.449824 1.493455 2.561820 12 C 3.818506 2.561820 1.493455 2.449824 3.747614 13 H 4.125882 2.781241 2.172231 3.334924 4.520882 14 O 5.064277 4.233891 3.168891 3.168891 4.233891 15 S 4.828855 3.868589 2.554698 2.554698 3.868589 16 O 6.113031 5.070198 3.741747 3.741747 5.070198 17 H 4.368547 3.093742 2.169777 3.064904 4.343633 18 H 4.826614 4.520882 3.334924 2.172231 2.781241 19 H 4.865686 4.343633 3.064904 2.169777 3.093742 6 7 8 9 10 6 C 0.000000 7 H 2.156579 0.000000 8 H 3.415867 2.486848 0.000000 9 H 2.166411 4.313171 5.000705 0.000000 10 H 1.089493 2.483456 4.313171 2.486848 0.000000 11 C 3.818506 5.363027 4.606653 2.823876 4.709918 12 C 4.275015 4.709918 2.823876 4.606653 5.363027 13 H 4.826614 4.854697 2.670522 5.442755 5.893898 14 O 5.064277 5.991745 4.713712 4.713712 5.991745 15 S 4.828855 5.838551 4.389736 4.389736 5.838551 16 O 6.113031 7.122716 5.480224 5.480224 7.122716 17 H 4.865686 5.211737 3.208495 5.172392 5.944425 18 H 4.125882 5.893898 5.442755 2.670522 4.854697 19 H 4.368547 5.944425 5.172392 3.208495 5.211737 11 12 13 14 15 11 C 0.000000 12 C 2.649022 0.000000 13 H 3.624774 1.106511 0.000000 14 O 2.639432 2.639432 2.830421 0.000000 15 S 1.785315 1.785315 2.443598 1.445149 0.000000 16 O 2.664143 2.664143 3.240086 2.488940 1.444577 17 H 3.153532 1.107174 1.747240 3.565447 2.440232 18 H 1.106511 3.624774 4.497744 2.830421 2.443598 19 H 1.107174 3.153532 4.225709 3.565447 2.440232 16 17 18 19 16 O 0.000000 17 H 2.793137 0.000000 18 H 3.240086 4.225709 0.000000 19 H 2.793137 3.291377 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881776 0.7063975 0.6296473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979761160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958256958645E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546745 0.000011788 -0.001251272 2 6 -0.000345014 -0.000036515 -0.000141893 3 6 -0.000172318 -0.000000618 0.000835237 4 6 -0.000172318 0.000000618 0.000835240 5 6 -0.000345014 0.000036514 -0.000141892 6 6 -0.000546745 -0.000011788 -0.001251274 7 1 -0.000048404 -0.000004054 -0.000183283 8 1 -0.000028445 -0.000003104 -0.000013213 9 1 -0.000028445 0.000003104 -0.000013213 10 1 -0.000048404 0.000004054 -0.000183284 11 6 -0.000182469 -0.000123992 0.001323984 12 6 -0.000182469 0.000123992 0.001323984 13 1 -0.000024811 -0.000042893 0.000170257 14 8 0.002782275 0.000000000 0.000013184 15 16 0.000803332 0.000000000 0.000198938 16 8 -0.000827725 0.000000000 -0.001983556 17 1 -0.000030737 0.000084860 0.000145900 18 1 -0.000024811 0.000042893 0.000170256 19 1 -0.000030737 -0.000084859 0.000145900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782275 RMS 0.000625619 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583039 at pt 48 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21013 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081346 0.697396 0.096356 2 6 0 -1.893287 1.412026 -0.124541 3 6 0 -0.708096 0.711729 -0.320406 4 6 0 -0.708096 -0.711729 -0.320406 5 6 0 -1.893287 -1.412026 -0.124541 6 6 0 -3.081346 -0.697396 0.096356 7 1 0 -4.007660 1.241765 0.276894 8 1 0 -1.899969 2.500227 -0.120942 9 1 0 -1.899969 -2.500227 -0.120942 10 1 0 -4.007660 -1.241765 0.276894 11 6 0 0.649566 -1.325480 -0.420966 12 6 0 0.649566 1.325480 -0.420966 13 1 0 0.743319 2.245832 0.186335 14 8 0 1.732453 0.000000 1.588306 15 16 0 1.703557 0.000000 0.143447 16 8 0 2.953769 0.000000 -0.580523 17 1 0 0.884782 1.654430 -1.451779 18 1 0 0.743319 -2.245832 0.186334 19 1 0 0.884782 -1.654430 -1.451779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409609 1.390489 0.000000 4 C 2.791351 2.439954 1.423457 0.000000 5 C 2.431036 2.824051 2.439954 1.390489 0.000000 6 C 1.394792 2.431036 2.791351 2.409609 1.403914 7 H 1.089490 2.158867 3.394824 3.880725 3.416771 8 H 2.166350 1.088228 2.158489 3.431764 3.912260 9 H 3.415796 3.912260 3.431764 2.158489 1.088228 10 H 2.156617 3.416771 3.880725 3.394824 2.158867 11 C 4.275436 3.748054 2.450219 1.493334 2.561535 12 C 3.818614 2.561535 1.493334 2.450219 3.748054 13 H 4.127204 2.782727 2.171834 3.333250 4.519763 14 O 5.087724 4.251312 3.178996 3.178996 4.251312 15 S 4.835688 3.873361 2.556909 2.556909 3.873361 16 O 6.112867 5.069092 3.739448 3.739448 5.069092 17 H 4.363807 3.088364 2.169321 3.068546 4.345387 18 H 4.826878 4.519763 3.333250 2.171834 2.782727 19 H 4.863948 4.345387 3.068546 2.169321 3.088364 6 7 8 9 10 6 C 0.000000 7 H 2.156617 0.000000 8 H 3.415796 2.486837 0.000000 9 H 2.166350 4.313136 5.000454 0.000000 10 H 1.089490 2.483531 4.313136 2.486837 0.000000 11 C 3.818614 5.363535 4.607187 2.823149 4.709964 12 C 4.275436 4.709964 2.823149 4.607187 5.363535 13 H 4.826878 4.856763 2.673220 5.441183 5.894348 14 O 5.087724 6.017531 4.729393 4.729393 6.017531 15 S 4.835688 5.846177 4.393909 4.393909 5.846177 16 O 6.112867 7.123106 5.479153 5.479153 7.123106 17 H 4.863948 5.205247 3.200209 5.175630 5.942411 18 H 4.127204 5.894348 5.441183 2.673220 4.856763 19 H 4.363807 5.942411 5.175630 3.200209 5.205247 11 12 13 14 15 11 C 0.000000 12 C 2.650960 0.000000 13 H 3.623793 1.106640 0.000000 14 O 2.639453 2.639453 2.826247 0.000000 15 S 1.785037 1.785037 2.442879 1.445147 0.000000 16 O 2.663026 2.663026 3.243135 2.489062 1.444702 17 H 3.161925 1.107299 1.747337 3.563398 2.439729 18 H 1.106640 3.623793 4.491665 2.826247 2.442879 19 H 1.107299 3.161925 4.232668 3.563398 2.439729 16 17 18 19 16 O 0.000000 17 H 2.788716 0.000000 18 H 3.243135 4.232668 0.000000 19 H 2.788716 3.308861 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904213 0.7048898 0.6281820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131751443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961425986821E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510983 0.000011744 -0.001207220 2 6 -0.000326227 -0.000035714 -0.000140193 3 6 -0.000166372 -0.000000176 0.000802502 4 6 -0.000166372 0.000000176 0.000802498 5 6 -0.000326228 0.000035714 -0.000140194 6 6 -0.000510983 -0.000011744 -0.001207217 7 1 -0.000044342 -0.000004016 -0.000176524 8 1 -0.000026859 -0.000003039 -0.000013043 9 1 -0.000026859 0.000003039 -0.000013043 10 1 -0.000044342 0.000004016 -0.000176523 11 6 -0.000175585 -0.000119651 0.001287633 12 6 -0.000175585 0.000119651 0.001287634 13 1 -0.000024218 -0.000043303 0.000165301 14 8 0.002683668 0.000000000 -0.000012357 15 16 0.000758759 0.000000001 0.000194227 16 8 -0.000834579 0.000000000 -0.001905825 17 1 -0.000029338 0.000082331 0.000143521 18 1 -0.000024218 0.000043303 0.000165302 19 1 -0.000029337 -0.000082332 0.000143522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683668 RMS 0.000603645 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005835914 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45443 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085693 0.697410 0.086171 2 6 0 -1.895967 1.411892 -0.125752 3 6 0 -0.709345 0.711642 -0.313653 4 6 0 -0.709345 -0.711642 -0.313653 5 6 0 -1.895967 -1.411892 -0.125752 6 6 0 -3.085693 -0.697410 0.086171 7 1 0 -4.013382 1.241802 0.259413 8 1 0 -1.902624 2.500103 -0.122276 9 1 0 -1.902624 -2.500103 -0.122276 10 1 0 -4.013382 -1.241802 0.259413 11 6 0 0.648011 -1.326445 -0.410034 12 6 0 0.648011 1.326445 -0.410034 13 1 0 0.740927 2.242680 0.203820 14 8 0 1.749468 0.000000 1.588502 15 16 0 1.705821 0.000000 0.144013 16 8 0 2.948670 0.000000 -0.592766 17 1 0 0.882115 1.663251 -1.438695 18 1 0 0.740927 -2.242680 0.203820 19 1 0 0.882115 -1.663251 -1.438695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409791 1.390586 0.000000 4 C 2.791472 2.439831 1.423284 0.000000 5 C 2.430949 2.823784 2.439831 1.390586 0.000000 6 C 1.394819 2.430949 2.791472 2.409791 1.403868 7 H 1.089488 2.158873 3.395016 3.880852 3.416708 8 H 2.166288 1.088237 2.158502 3.431595 3.912002 9 H 3.415727 3.912002 3.431595 2.158502 1.088237 10 H 2.156655 3.416708 3.880852 3.395016 2.158873 11 C 4.275834 3.748484 2.450613 1.493214 2.561238 12 C 3.818698 2.561238 1.493214 2.450613 3.748484 13 H 4.128525 2.784248 2.171438 3.331529 4.518597 14 O 5.110984 4.268642 3.189105 3.189105 4.268642 15 S 4.842347 3.878026 2.559086 2.559086 3.878026 16 O 6.112353 5.067745 3.737032 3.737032 5.067745 17 H 4.359078 3.082976 2.168876 3.072227 4.347190 18 H 4.827109 4.518597 3.331529 2.171438 2.784248 19 H 4.862246 4.347190 3.072227 2.168876 3.082976 6 7 8 9 10 6 C 0.000000 7 H 2.156655 0.000000 8 H 3.415727 2.486827 0.000000 9 H 2.166288 4.313101 5.000206 0.000000 10 H 1.089488 2.483603 4.313101 2.486827 0.000000 11 C 3.818698 5.364013 4.607712 2.822413 4.709980 12 C 4.275834 4.709980 2.822413 4.607712 5.364013 13 H 4.827109 4.858838 2.675998 5.439548 5.894757 14 O 5.110984 6.043095 4.745003 4.745003 6.043095 15 S 4.842347 5.853603 4.397988 4.397988 5.853603 16 O 6.112353 7.123092 5.477858 5.477858 7.123092 17 H 4.862246 5.198758 3.191873 5.178923 5.940437 18 H 4.128525 5.894757 5.439548 2.675998 4.858838 19 H 4.359078 5.940437 5.178923 3.191873 5.198758 11 12 13 14 15 11 C 0.000000 12 C 2.652890 0.000000 13 H 3.622720 1.106768 0.000000 14 O 2.639472 2.639472 2.822076 0.000000 15 S 1.784765 1.784765 2.442173 1.445149 0.000000 16 O 2.661931 2.661931 3.246273 2.489179 1.444824 17 H 3.170368 1.107424 1.747435 3.561268 2.439233 18 H 1.106768 3.622720 4.485359 2.822076 2.442173 19 H 1.107424 3.170368 4.239585 3.561268 2.439233 16 17 18 19 16 O 0.000000 17 H 2.784358 0.000000 18 H 3.246273 4.239585 0.000000 19 H 2.784358 3.326502 1.747435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925795 0.7034216 0.6267558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304626898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964485038126E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476760 0.000011685 -0.001163958 2 6 -0.000308023 -0.000034922 -0.000138241 3 6 -0.000160439 0.000000279 0.000770613 4 6 -0.000160439 -0.000000279 0.000770618 5 6 -0.000308022 0.000034922 -0.000138240 6 6 -0.000476761 -0.000011685 -0.001163962 7 1 -0.000040472 -0.000003981 -0.000169908 8 1 -0.000025325 -0.000002976 -0.000012844 9 1 -0.000025325 0.000002976 -0.000012844 10 1 -0.000040472 0.000003981 -0.000169910 11 6 -0.000168782 -0.000115285 0.001251289 12 6 -0.000168782 0.000115285 0.001251288 13 1 -0.000023614 -0.000043675 0.000160303 14 8 0.002586336 0.000000001 -0.000036586 15 16 0.000715951 -0.000000001 0.000189299 16 8 -0.000839463 0.000000000 -0.001829418 17 1 -0.000027998 0.000079759 0.000141099 18 1 -0.000023614 0.000043674 0.000160302 19 1 -0.000027998 -0.000079758 0.000141099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586336 RMS 0.000582079 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006105932 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69874 # 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 -3.089900 0.697424 0.075995 2 6 0 -1.898586 1.411760 -0.126989 3 6 0 -0.710589 0.711556 -0.306933 4 6 0 -0.710589 -0.711556 -0.306933 5 6 0 -1.898586 -1.411760 -0.126989 6 6 0 -3.089900 -0.697424 0.075995 7 1 0 -4.018902 1.241837 0.241973 8 1 0 -1.905216 2.499980 -0.123635 9 1 0 -1.905216 -2.499980 -0.123635 10 1 0 -4.018902 -1.241837 0.241973 11 6 0 0.646460 -1.327405 -0.399026 12 6 0 0.646460 1.327405 -0.399026 13 1 0 0.738516 2.239411 0.221450 14 8 0 1.766463 0.000000 1.588554 15 16 0 1.708026 0.000000 0.144582 16 8 0 2.943360 0.000000 -0.604956 17 1 0 0.879496 1.672146 -1.425431 18 1 0 0.738516 -2.239411 0.221449 19 1 0 0.879496 -1.672146 -1.425431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409970 1.390684 0.000000 4 C 2.791591 2.439710 1.423111 0.000000 5 C 2.430862 2.823521 2.439710 1.390684 0.000000 6 C 1.394848 2.430862 2.791591 2.409970 1.403820 7 H 1.089485 2.158876 3.395207 3.880976 3.416643 8 H 2.166227 1.088245 2.158517 3.431427 3.911748 9 H 3.415659 3.911748 3.431427 2.158517 1.088245 10 H 2.156693 3.416643 3.880976 3.395207 2.158876 11 C 4.276209 3.748905 2.451005 1.493096 2.560933 12 C 3.818758 2.560933 1.493096 2.451005 3.748905 13 H 4.129849 2.785807 2.171045 3.329760 4.517385 14 O 5.134053 4.285877 3.199214 3.199214 4.285877 15 S 4.848835 3.882585 2.561226 2.561226 3.882585 16 O 6.111491 5.066158 3.734497 3.734497 5.066158 17 H 4.354362 3.077578 2.168442 3.075945 4.349042 18 H 4.827310 4.517385 3.329760 2.171045 2.785807 19 H 4.860581 4.349042 3.075945 2.168442 3.077578 6 7 8 9 10 6 C 0.000000 7 H 2.156693 0.000000 8 H 3.415659 2.486818 0.000000 9 H 2.166227 4.313066 4.999961 0.000000 10 H 1.089485 2.483674 4.313066 2.486818 0.000000 11 C 3.818758 5.364465 4.608229 2.821670 4.709968 12 C 4.276209 4.709968 2.821670 4.608229 5.364465 13 H 4.827310 4.860925 2.678861 5.437852 5.895128 14 O 5.134053 6.068434 4.760538 4.760538 6.068434 15 S 4.848835 5.860832 4.401972 4.401972 5.860832 16 O 6.111491 7.122677 5.476336 5.476336 7.122677 17 H 4.860581 5.192273 3.183489 5.182271 5.938504 18 H 4.129849 5.895128 5.437852 2.678861 4.860925 19 H 4.354362 5.938504 5.182271 3.183489 5.192273 11 12 13 14 15 11 C 0.000000 12 C 2.654811 0.000000 13 H 3.621553 1.106896 0.000000 14 O 2.639486 2.639486 2.817909 0.000000 15 S 1.784499 1.784499 2.441480 1.445154 0.000000 16 O 2.660857 2.660857 3.249500 2.489291 1.444942 17 H 3.178855 1.107546 1.747535 3.559057 2.438745 18 H 1.106896 3.621553 4.478823 2.817910 2.441480 19 H 1.107546 3.178855 4.246454 3.559057 2.438745 16 17 18 19 16 O 0.000000 17 H 2.780069 0.000000 18 H 3.249500 4.246454 0.000000 19 H 2.780069 3.344292 1.747535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946541 0.7019929 0.6253685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498432417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967436059707E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444032 0.000011619 -0.001121491 2 6 -0.000290408 -0.000034142 -0.000136063 3 6 -0.000154530 0.000000739 0.000739559 4 6 -0.000154530 -0.000000739 0.000739552 5 6 -0.000290408 0.000034142 -0.000136065 6 6 -0.000444031 -0.000011620 -0.001121485 7 1 -0.000036788 -0.000003946 -0.000163437 8 1 -0.000023841 -0.000002914 -0.000012621 9 1 -0.000023841 0.000002914 -0.000012622 10 1 -0.000036787 0.000003946 -0.000163436 11 6 -0.000162067 -0.000110906 0.001214983 12 6 -0.000162067 0.000110907 0.001214984 13 1 -0.000023000 -0.000044006 0.000155265 14 8 0.002490346 -0.000000001 -0.000059487 15 16 0.000674864 0.000000001 0.000184199 16 8 -0.000842449 0.000000000 -0.001754371 17 1 -0.000026716 0.000077145 0.000138635 18 1 -0.000023000 0.000044006 0.000155266 19 1 -0.000026715 -0.000077147 0.000138635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490346 RMS 0.000560921 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394147 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94304 # 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 -3.093969 0.697439 0.065828 2 6 0 -1.901143 1.411630 -0.128250 3 6 0 -0.711827 0.711470 -0.300245 4 6 0 -0.711827 -0.711470 -0.300245 5 6 0 -1.901143 -1.411630 -0.128250 6 6 0 -3.093969 -0.697439 0.065828 7 1 0 -4.024219 1.241872 0.224575 8 1 0 -1.907744 2.499859 -0.125020 9 1 0 -1.907744 -2.499859 -0.125020 10 1 0 -4.024219 -1.241872 0.224575 11 6 0 0.644912 -1.328360 -0.387943 12 6 0 0.644912 1.328360 -0.387943 13 1 0 0.736085 2.236025 0.239217 14 8 0 1.783435 0.000000 1.588459 15 16 0 1.710173 0.000000 0.145156 16 8 0 2.937840 0.000000 -0.617091 17 1 0 0.876925 1.681112 -1.411985 18 1 0 0.736085 -2.236025 0.239217 19 1 0 0.876925 -1.681112 -1.411985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390783 0.000000 4 C 2.791708 2.439592 1.422940 0.000000 5 C 2.430777 2.823261 2.439592 1.390783 0.000000 6 C 1.394878 2.430777 2.791708 2.410147 1.403770 7 H 1.089483 2.158879 3.395394 3.881098 3.416579 8 H 2.166165 1.088254 2.158531 3.431262 3.911497 9 H 3.415592 3.911497 3.431262 2.158531 1.088254 10 H 2.156732 3.416579 3.881098 3.395394 2.158879 11 C 4.276564 3.749317 2.451395 1.492979 2.560619 12 C 3.818796 2.560619 1.492979 2.451395 3.749317 13 H 4.131177 2.787405 2.170654 3.327942 4.516126 14 O 5.156927 4.303011 3.209319 3.209319 4.303011 15 S 4.855151 3.887036 2.563329 2.563329 3.887036 16 O 6.110280 5.064328 3.731843 3.731843 5.064328 17 H 4.349661 3.072175 2.168019 3.079700 4.350942 18 H 4.827483 4.516126 3.327942 2.170654 2.787405 19 H 4.858955 4.350942 3.079700 2.168019 3.072175 6 7 8 9 10 6 C 0.000000 7 H 2.156732 0.000000 8 H 3.415592 2.486809 0.000000 9 H 2.166165 4.313031 4.999719 0.000000 10 H 1.089483 2.483743 4.313031 2.486809 0.000000 11 C 3.818796 5.364891 4.608735 2.820920 4.709930 12 C 4.276564 4.709930 2.820920 4.608735 5.364891 13 H 4.827483 4.863029 2.681811 5.436092 5.895462 14 O 5.156927 6.093543 4.775993 4.775993 6.093543 15 S 4.855151 5.867862 4.405861 4.405861 5.867862 16 O 6.110280 7.121862 5.474588 5.474588 7.121862 17 H 4.858955 5.185796 3.175060 5.185671 5.936614 18 H 4.131177 5.895462 5.436092 2.681811 4.863029 19 H 4.349661 5.936614 5.185671 3.175060 5.185796 11 12 13 14 15 11 C 0.000000 12 C 2.656720 0.000000 13 H 3.620288 1.107022 0.000000 14 O 2.639496 2.639496 2.813752 0.000000 15 S 1.784241 1.784241 2.440799 1.445161 0.000000 16 O 2.659806 2.659806 3.252814 2.489399 1.445057 17 H 3.187384 1.107667 1.747636 3.556763 2.438263 18 H 1.107022 3.620288 4.472050 2.813752 2.440799 19 H 1.107667 3.187384 4.253266 3.556763 2.438263 16 17 18 19 16 O 0.000000 17 H 2.775854 0.000000 18 H 3.252814 4.253266 0.000000 19 H 2.775854 3.362225 1.747636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966469 0.7006036 0.6240199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713205980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970280995700E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412760 0.000011543 -0.001079793 2 6 -0.000273379 -0.000033371 -0.000133693 3 6 -0.000148659 0.000001204 0.000709296 4 6 -0.000148658 -0.000001204 0.000709303 5 6 -0.000273379 0.000033371 -0.000133691 6 6 -0.000412762 -0.000011543 -0.001079800 7 1 -0.000033283 -0.000003912 -0.000157101 8 1 -0.000022409 -0.000002852 -0.000012379 9 1 -0.000022409 0.000002852 -0.000012378 10 1 -0.000033283 0.000003912 -0.000157103 11 6 -0.000155446 -0.000106524 0.001178748 12 6 -0.000155446 0.000106523 0.001178747 13 1 -0.000022378 -0.000044296 0.000150197 14 8 0.002395758 0.000000001 -0.000081055 15 16 0.000635459 -0.000000001 0.000178966 16 8 -0.000843611 0.000000000 -0.001680721 17 1 -0.000025488 0.000074499 0.000136131 18 1 -0.000022377 0.000044296 0.000150196 19 1 -0.000025489 -0.000074498 0.000136131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395758 RMS 0.000540171 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006701902 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18734 # 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 -3.097900 0.697454 0.055671 2 6 0 -1.903637 1.411502 -0.129535 3 6 0 -0.713058 0.711385 -0.293589 4 6 0 -0.713058 -0.711385 -0.293589 5 6 0 -1.903637 -1.411502 -0.129535 6 6 0 -3.097900 -0.697455 0.055671 7 1 0 -4.029337 1.241905 0.207218 8 1 0 -1.910207 2.499740 -0.126429 9 1 0 -1.910207 -2.499740 -0.126429 10 1 0 -4.029337 -1.241905 0.207218 11 6 0 0.643368 -1.329307 -0.376787 12 6 0 0.643367 1.329307 -0.376787 13 1 0 0.733636 2.232518 0.257120 14 8 0 1.800379 0.000000 1.588216 15 16 0 1.712260 0.000000 0.145733 16 8 0 2.932111 0.000000 -0.629169 17 1 0 0.874402 1.690146 -1.398359 18 1 0 0.733636 -2.232518 0.257120 19 1 0 0.874402 -1.690146 -1.398359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.410321 1.390883 0.000000 4 C 2.791824 2.439476 1.422770 0.000000 5 C 2.430692 2.823004 2.439476 1.390883 0.000000 6 C 1.394909 2.430692 2.791824 2.410321 1.403719 7 H 1.089480 2.158880 3.395580 3.881218 3.416514 8 H 2.166104 1.088262 2.158547 3.431098 3.911249 9 H 3.415527 3.911249 3.431098 2.158547 1.088262 10 H 2.156770 3.416514 3.881218 3.395580 2.158880 11 C 4.276899 3.749720 2.451782 1.492863 2.560298 12 C 3.818814 2.560298 1.492863 2.451782 3.749720 13 H 4.132514 2.789047 2.170265 3.326074 4.514820 14 O 5.179602 4.320040 3.219414 3.219414 4.320040 15 S 4.861295 3.891378 2.565393 2.565393 3.891378 16 O 6.108722 5.062256 3.729067 3.729067 5.062256 17 H 4.344977 3.066767 2.167607 3.083488 4.352889 18 H 4.827628 4.514820 3.326074 2.170265 2.789047 19 H 4.857368 4.352889 3.083488 2.167607 3.066767 6 7 8 9 10 6 C 0.000000 7 H 2.156770 0.000000 8 H 3.415527 2.486801 0.000000 9 H 2.166104 4.312997 4.999480 0.000000 10 H 1.089480 2.483811 4.312997 2.486801 0.000000 11 C 3.818814 5.365292 4.609233 2.820166 4.709869 12 C 4.276899 4.709869 2.820166 4.609233 5.365292 13 H 4.827628 4.865153 2.684851 5.434270 5.895763 14 O 5.179602 6.118421 4.791363 4.791363 6.118421 15 S 4.861295 5.874695 4.409653 4.409653 5.874695 16 O 6.108722 7.120648 5.472613 5.472613 7.120648 17 H 4.857368 5.179329 3.166591 5.189124 5.934767 18 H 4.132514 5.895763 5.434270 2.684851 4.865153 19 H 4.344977 5.934767 5.189124 3.166591 5.179329 11 12 13 14 15 11 C 0.000000 12 C 2.658615 0.000000 13 H 3.618921 1.107148 0.000000 14 O 2.639502 2.639502 2.809608 0.000000 15 S 1.783989 1.783989 2.440133 1.445172 0.000000 16 O 2.658778 2.658778 3.256215 2.489501 1.445168 17 H 3.195948 1.107786 1.747739 3.554386 2.437790 18 H 1.107148 3.618921 4.465037 2.809608 2.440133 19 H 1.107786 3.195948 4.260014 3.554386 2.437790 16 17 18 19 16 O 0.000000 17 H 2.771717 0.000000 18 H 3.256215 4.260014 0.000000 19 H 2.771717 3.380292 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985597 0.6992535 0.6227097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948985115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973021784876E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382925 0.000011431 -0.001038886 2 6 -0.000256908 -0.000032608 -0.000131148 3 6 -0.000142846 0.000001694 0.000679831 4 6 -0.000142847 -0.000001693 0.000679824 5 6 -0.000256909 0.000032608 -0.000131150 6 6 -0.000382923 -0.000011431 -0.001038878 7 1 -0.000029959 -0.000003877 -0.000150905 8 1 -0.000021027 -0.000002792 -0.000012117 9 1 -0.000021027 0.000002792 -0.000012118 10 1 -0.000029959 0.000003877 -0.000150903 11 6 -0.000148929 -0.000102148 0.001142610 12 6 -0.000148929 0.000102149 0.001142612 13 1 -0.000021749 -0.000044544 0.000145099 14 8 0.002302619 -0.000000002 -0.000101284 15 16 0.000597730 0.000000002 0.000173619 16 8 -0.000843029 0.000000000 -0.001608485 17 1 -0.000024317 0.000071819 0.000133589 18 1 -0.000021750 0.000044544 0.000145101 19 1 -0.000024315 -0.000071820 0.000133590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302619 RMS 0.000519827 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030337 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43165 # 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 -3.101693 0.697470 0.045523 2 6 0 -1.906069 1.411376 -0.130843 3 6 0 -0.714281 0.711301 -0.286963 4 6 0 -0.714281 -0.711301 -0.286963 5 6 0 -1.906069 -1.411376 -0.130843 6 6 0 -3.101693 -0.697470 0.045523 7 1 0 -4.034255 1.241938 0.189903 8 1 0 -1.912606 2.499623 -0.127860 9 1 0 -1.912606 -2.499623 -0.127860 10 1 0 -4.034255 -1.241938 0.189903 11 6 0 0.641827 -1.330247 -0.365559 12 6 0 0.641827 1.330247 -0.365559 13 1 0 0.731170 2.228889 0.275152 14 8 0 1.817293 0.000000 1.587824 15 16 0 1.714288 0.000000 0.146313 16 8 0 2.926174 0.000000 -0.641186 17 1 0 0.871925 1.699244 -1.384552 18 1 0 0.731170 -2.228889 0.275152 19 1 0 0.871925 -1.699244 -1.384552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410492 1.390984 0.000000 4 C 2.791938 2.439362 1.422601 0.000000 5 C 2.430608 2.822752 2.439362 1.390984 0.000000 6 C 1.394941 2.430608 2.791938 2.410492 1.403668 7 H 1.089478 2.158880 3.395762 3.881335 3.416450 8 H 2.166043 1.088271 2.158562 3.430936 3.911005 9 H 3.415464 3.911005 3.430936 2.158562 1.088271 10 H 2.156808 3.416450 3.881335 3.395762 2.158880 11 C 4.277215 3.750115 2.452167 1.492750 2.559970 12 C 3.818813 2.559970 1.492750 2.452167 3.750115 13 H 4.133862 2.790733 2.169880 3.324157 4.513468 14 O 5.202074 4.336960 3.229496 3.229496 4.336960 15 S 4.867268 3.895610 2.567416 2.567416 3.895610 16 O 6.106817 5.059941 3.726169 3.726169 5.059941 17 H 4.340312 3.061357 2.167207 3.087309 4.354881 18 H 4.827748 4.513468 3.324157 2.169880 2.790733 19 H 4.855821 4.354881 3.087309 2.167207 3.061357 6 7 8 9 10 6 C 0.000000 7 H 2.156808 0.000000 8 H 3.415464 2.486793 0.000000 9 H 2.166043 4.312963 4.999246 0.000000 10 H 1.089478 2.483876 4.312963 2.486793 0.000000 11 C 3.818813 5.365670 4.609721 2.819409 4.709785 12 C 4.277215 4.709785 2.819409 4.609721 5.365670 13 H 4.827748 4.867301 2.687986 5.432384 5.896032 14 O 5.202074 6.143062 4.806644 4.806644 6.143062 15 S 4.867268 5.881331 4.413348 4.413348 5.881331 16 O 6.106817 7.119037 5.470411 5.470411 7.119037 17 H 4.855821 5.172875 3.158084 5.192626 5.932964 18 H 4.133862 5.896031 5.432384 2.687986 4.867301 19 H 4.340312 5.932964 5.192626 3.158084 5.172875 11 12 13 14 15 11 C 0.000000 12 C 2.660493 0.000000 13 H 3.617450 1.107272 0.000000 14 O 2.639504 2.639504 2.805480 0.000000 15 S 1.783744 1.783744 2.439481 1.445186 0.000000 16 O 2.657775 2.657775 3.259703 2.489599 1.445276 17 H 3.204544 1.107903 1.747842 3.551924 2.437324 18 H 1.107272 3.617449 4.457778 2.805480 2.439481 19 H 1.107903 3.204544 4.266691 3.551924 2.437324 16 17 18 19 16 O 0.000000 17 H 2.767663 0.000000 18 H 3.259703 4.266691 0.000000 19 H 2.767663 3.398487 1.747842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003942 0.6979425 0.6214377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205792974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975660358455E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354453 0.000011339 -0.000998739 2 6 -0.000241053 -0.000031862 -0.000128446 3 6 -0.000137081 0.000002164 0.000651124 4 6 -0.000137080 -0.000002164 0.000651131 5 6 -0.000241053 0.000031862 -0.000128443 6 6 -0.000354455 -0.000011339 -0.000998747 7 1 -0.000026798 -0.000003845 -0.000144842 8 1 -0.000019698 -0.000002733 -0.000011843 9 1 -0.000019698 0.000002733 -0.000011842 10 1 -0.000026799 0.000003845 -0.000144844 11 6 -0.000142513 -0.000097787 0.001106594 12 6 -0.000142513 0.000097786 0.001106592 13 1 -0.000021116 -0.000044748 0.000139986 14 8 0.002210979 0.000000002 -0.000120186 15 16 0.000561568 -0.000000002 0.000168201 16 8 -0.000840735 0.000000000 -0.001537705 17 1 -0.000023193 0.000069114 0.000131012 18 1 -0.000021115 0.000044747 0.000139984 19 1 -0.000023194 -0.000069112 0.000131011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210979 RMS 0.000499887 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007381797 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67595 # 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 -3.105348 0.697487 0.035386 2 6 0 -1.908436 1.411252 -0.132173 3 6 0 -0.715496 0.711217 -0.280368 4 6 0 -0.715496 -0.711217 -0.280368 5 6 0 -1.908436 -1.411252 -0.132173 6 6 0 -3.105348 -0.697487 0.035386 7 1 0 -4.038975 1.241970 0.172629 8 1 0 -1.914938 2.499507 -0.129313 9 1 0 -1.914938 -2.499507 -0.129313 10 1 0 -4.038975 -1.241970 0.172629 11 6 0 0.640291 -1.331177 -0.354260 12 6 0 0.640291 1.331177 -0.354260 13 1 0 0.728688 2.225135 0.293310 14 8 0 1.834173 0.000000 1.587280 15 16 0 1.716257 0.000000 0.146895 16 8 0 2.920028 0.000000 -0.653141 17 1 0 0.869495 1.708400 -1.370564 18 1 0 0.728688 -2.225135 0.293310 19 1 0 0.869495 -1.708400 -1.370564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391084 0.000000 4 C 2.792049 2.439250 1.422434 0.000000 5 C 2.430525 2.822504 2.439250 1.391084 0.000000 6 C 1.394974 2.430525 2.792049 2.410660 1.403615 7 H 1.089476 2.158879 3.395942 3.881451 3.416385 8 H 2.165983 1.088279 2.158578 3.430777 3.910766 9 H 3.415403 3.910766 3.430777 2.158578 1.088279 10 H 2.156847 3.416385 3.881451 3.395942 2.158879 11 C 4.277512 3.750500 2.452548 1.492638 2.559638 12 C 3.818796 2.559638 1.492638 2.452548 3.750500 13 H 4.135223 2.792466 2.169498 3.322189 4.512070 14 O 5.224340 4.353765 3.239560 3.239560 4.353765 15 S 4.873069 3.899732 2.569398 2.569398 3.899732 16 O 6.104565 5.057381 3.723147 3.723147 5.057381 17 H 4.335668 3.055947 2.166818 3.091160 4.356919 18 H 4.827844 4.512070 3.322189 2.169498 2.792466 19 H 4.854314 4.356919 3.091160 2.166818 3.055947 6 7 8 9 10 6 C 0.000000 7 H 2.156847 0.000000 8 H 3.415403 2.486786 0.000000 9 H 2.165983 4.312929 4.999015 0.000000 10 H 1.089476 2.483940 4.312929 2.486786 0.000000 11 C 3.818796 5.366026 4.610199 2.818651 4.709682 12 C 4.277512 4.709682 2.818651 4.610199 5.366026 13 H 4.827844 4.869476 2.691217 5.430435 5.896270 14 O 5.224340 6.167463 4.821832 4.821832 6.167463 15 S 4.873069 5.887771 4.416945 4.416945 5.887771 16 O 6.104565 7.117030 5.467982 5.467982 7.117030 17 H 4.854314 5.166438 3.149542 5.196177 5.931206 18 H 4.135223 5.896270 5.430435 2.691217 4.869476 19 H 4.335668 5.931206 5.196177 3.149542 5.166438 11 12 13 14 15 11 C 0.000000 12 C 2.662353 0.000000 13 H 3.615870 1.107395 0.000000 14 O 2.639501 2.639501 2.801371 0.000000 15 S 1.783505 1.783505 2.438843 1.445203 0.000000 16 O 2.656795 2.656795 3.263276 2.489692 1.445380 17 H 3.213166 1.108018 1.747947 3.549377 2.436867 18 H 1.107395 3.615870 4.450271 2.801372 2.438843 19 H 1.108018 3.213166 4.273290 3.549377 2.436867 16 17 18 19 16 O 0.000000 17 H 2.763696 0.000000 18 H 3.263276 4.273290 0.000000 19 H 2.763696 3.416801 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021522 0.6966705 0.6202039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483659025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978198637234E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327332 0.000011242 -0.000959382 2 6 -0.000225777 -0.000031130 -0.000125596 3 6 -0.000131383 0.000002634 0.000623187 4 6 -0.000131384 -0.000002633 0.000623180 5 6 -0.000225778 0.000031130 -0.000125599 6 6 -0.000327331 -0.000011242 -0.000959374 7 1 -0.000023802 -0.000003813 -0.000138916 8 1 -0.000018419 -0.000002674 -0.000011554 9 1 -0.000018419 0.000002674 -0.000011555 10 1 -0.000023801 0.000003813 -0.000138914 11 6 -0.000136208 -0.000093449 0.001070722 12 6 -0.000136208 0.000093450 0.001070724 13 1 -0.000020477 -0.000044906 0.000134853 14 8 0.002120871 -0.000000002 -0.000137765 15 16 0.000526970 0.000000002 0.000162728 16 8 -0.000836805 0.000000000 -0.001468393 17 1 -0.000022120 0.000066381 0.000128398 18 1 -0.000020478 0.000044907 0.000134856 19 1 -0.000022119 -0.000066383 0.000128399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120871 RMS 0.000480349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757543 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92026 # 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 -3.108866 0.697503 0.025260 2 6 0 -1.910738 1.411130 -0.133524 3 6 0 -0.716701 0.711135 -0.273803 4 6 0 -0.716701 -0.711135 -0.273803 5 6 0 -1.910738 -1.411130 -0.133524 6 6 0 -3.108866 -0.697504 0.025260 7 1 0 -4.043499 1.242001 0.155397 8 1 0 -1.917203 2.499394 -0.130787 9 1 0 -1.917203 -2.499394 -0.130787 10 1 0 -4.043499 -1.242001 0.155397 11 6 0 0.638760 -1.332096 -0.342892 12 6 0 0.638760 1.332096 -0.342892 13 1 0 0.726191 2.221255 0.311589 14 8 0 1.851017 0.000000 1.586583 15 16 0 1.718167 0.000000 0.147479 16 8 0 2.913675 0.000000 -0.665031 17 1 0 0.867110 1.717613 -1.356396 18 1 0 0.726191 -2.221255 0.311589 19 1 0 0.867110 -1.717613 -1.356396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410825 1.391185 0.000000 4 C 2.792159 2.439141 1.422269 0.000000 5 C 2.430444 2.822260 2.439141 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403562 7 H 1.089474 2.158877 3.396118 3.881564 3.416321 8 H 2.165923 1.088287 2.158594 3.430620 3.910531 9 H 3.415343 3.910531 3.430620 2.158594 1.088287 10 H 2.156885 3.416321 3.881564 3.396118 2.158877 11 C 4.277793 3.750876 2.452925 1.492529 2.559301 12 C 3.818762 2.559301 1.492529 2.452925 3.750876 13 H 4.136600 2.794248 2.169121 3.320170 4.510625 14 O 5.246396 4.370452 3.249603 3.249603 4.370452 15 S 4.878698 3.903742 2.571337 2.571337 3.903742 16 O 6.101968 5.054577 3.720000 3.720000 5.054577 17 H 4.331048 3.050539 2.166440 3.095041 4.359001 18 H 4.827918 4.510625 3.320170 2.169121 2.794248 19 H 4.852849 4.359001 3.095041 2.166440 3.050539 6 7 8 9 10 6 C 0.000000 7 H 2.156885 0.000000 8 H 3.415343 2.486780 0.000000 9 H 2.165923 4.312896 4.998788 0.000000 10 H 1.089474 2.484002 4.312896 2.486780 0.000000 11 C 3.818762 5.366360 4.610667 2.817893 4.709561 12 C 4.277793 4.709561 2.817893 4.610667 5.366360 13 H 4.827918 4.871681 2.694548 5.428421 5.896480 14 O 5.246396 6.191621 4.836922 4.836922 6.191621 15 S 4.878698 5.894016 4.420443 4.420443 5.894016 16 O 6.101968 7.114629 5.465324 5.465324 7.114629 17 H 4.852849 5.160020 3.140971 5.199775 5.929495 18 H 4.136600 5.896480 5.428421 2.694548 4.871681 19 H 4.331048 5.929495 5.199775 3.140970 5.160020 11 12 13 14 15 11 C 0.000000 12 C 2.664193 0.000000 13 H 3.614180 1.107517 0.000000 14 O 2.639493 2.639493 2.797288 0.000000 15 S 1.783274 1.783274 2.438221 1.445223 0.000000 16 O 2.655841 2.655841 3.266932 2.489781 1.445480 17 H 3.221810 1.108132 1.748052 3.546744 2.436418 18 H 1.107517 3.614180 4.442510 2.797288 2.438221 19 H 1.108132 3.221810 4.279803 3.546744 2.436418 16 17 18 19 16 O 0.000000 17 H 2.759820 0.000000 18 H 3.266932 4.279803 0.000000 19 H 2.759820 3.435225 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038353 0.6954373 0.6190079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782605422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980638528889E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301520 0.000011135 -0.000920780 2 6 -0.000211079 -0.000030412 -0.000122623 3 6 -0.000125764 0.000003106 0.000595979 4 6 -0.000125764 -0.000003107 0.000595985 5 6 -0.000211078 0.000030412 -0.000122620 6 6 -0.000301522 -0.000011134 -0.000920788 7 1 -0.000020964 -0.000003781 -0.000133118 8 1 -0.000017191 -0.000002617 -0.000011256 9 1 -0.000017191 0.000002617 -0.000011255 10 1 -0.000020964 0.000003781 -0.000133120 11 6 -0.000130014 -0.000089145 0.001035021 12 6 -0.000130015 0.000089144 0.001035018 13 1 -0.000019836 -0.000045019 0.000129715 14 8 0.002032327 0.000000003 -0.000154031 15 16 0.000493903 -0.000000003 0.000157216 16 8 -0.000831304 0.000000000 -0.001400561 17 1 -0.000021094 0.000063633 0.000125753 18 1 -0.000019835 0.000045018 0.000129712 19 1 -0.000021095 -0.000063631 0.000125752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032327 RMS 0.000461210 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008159564 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16456 # 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 -3.112246 0.697520 0.015146 2 6 0 -1.912974 1.411011 -0.134896 3 6 0 -0.717895 0.711053 -0.267268 4 6 0 -0.717895 -0.711053 -0.267268 5 6 0 -1.912974 -1.411011 -0.134896 6 6 0 -3.112246 -0.697520 0.015146 7 1 0 -4.047827 1.242031 0.138208 8 1 0 -1.919401 2.499283 -0.132281 9 1 0 -1.919401 -2.499283 -0.132281 10 1 0 -4.047827 -1.242031 0.138208 11 6 0 0.637234 -1.333004 -0.331457 12 6 0 0.637234 1.333004 -0.331457 13 1 0 0.723679 2.217246 0.329983 14 8 0 1.867820 0.000000 1.585733 15 16 0 1.720018 0.000000 0.148065 16 8 0 2.907116 0.000000 -0.676853 17 1 0 0.864770 1.726876 -1.342048 18 1 0 0.723680 -2.217246 0.329983 19 1 0 0.864770 -1.726876 -1.342048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410986 1.391286 0.000000 4 C 2.792267 2.439035 1.422107 0.000000 5 C 2.430364 2.822021 2.439035 1.391286 0.000000 6 C 1.395041 2.430364 2.792267 2.410986 1.403508 7 H 1.089472 2.158874 3.396291 3.881674 3.416257 8 H 2.165863 1.088294 2.158611 3.430466 3.910300 9 H 3.415284 3.910300 3.430466 2.158611 1.088294 10 H 2.156923 3.416257 3.881674 3.396291 2.158874 11 C 4.278057 3.751242 2.453298 1.492421 2.558962 12 C 3.818714 2.558962 1.492421 2.453298 3.751242 13 H 4.137996 2.796081 2.168747 3.318100 4.509135 14 O 5.268238 4.387017 3.259621 3.259621 4.387017 15 S 4.884156 3.907640 2.573232 2.573232 3.907640 16 O 6.099026 5.051528 3.716728 3.716728 5.051528 17 H 4.326454 3.045135 2.166074 3.098949 4.361125 18 H 4.827972 4.509135 3.318100 2.168747 2.796081 19 H 4.851425 4.361125 3.098949 2.166074 3.045135 6 7 8 9 10 6 C 0.000000 7 H 2.156923 0.000000 8 H 3.415284 2.486775 0.000000 9 H 2.165863 4.312864 4.998566 0.000000 10 H 1.089472 2.484062 4.312864 2.486775 0.000000 11 C 3.818714 5.366675 4.611126 2.817137 4.709423 12 C 4.278057 4.709423 2.817137 4.611126 5.366675 13 H 4.827972 4.873920 2.697982 5.426344 5.896665 14 O 5.268238 6.215533 4.851910 4.851910 6.215533 15 S 4.884156 5.900066 4.423842 4.423842 5.900066 16 O 6.099026 7.111835 5.462438 5.462438 7.111835 17 H 4.851425 5.153624 3.132371 5.203418 5.927831 18 H 4.137996 5.896665 5.426344 2.697982 4.873921 19 H 4.326454 5.927831 5.203418 3.132372 5.153624 11 12 13 14 15 11 C 0.000000 12 C 2.666009 0.000000 13 H 3.612375 1.107637 0.000000 14 O 2.639481 2.639481 2.793232 0.000000 15 S 1.783049 1.783049 2.437615 1.445245 0.000000 16 O 2.654913 2.654913 3.270672 2.489866 1.445576 17 H 3.230470 1.108242 1.748158 3.544025 2.435978 18 H 1.107637 3.612375 4.434492 2.793232 2.437615 19 H 1.108242 3.230470 4.286221 3.544025 2.435978 16 17 18 19 16 O 0.000000 17 H 2.756041 0.000000 18 H 3.270672 4.286221 0.000000 19 H 2.756041 3.453752 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054453 0.6942429 0.6178496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102651589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982981925522E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276987 0.000011026 -0.000882962 2 6 -0.000196953 -0.000029709 -0.000119526 3 6 -0.000120228 0.000003573 0.000569514 4 6 -0.000120229 -0.000003572 0.000569508 5 6 -0.000196954 0.000029709 -0.000119529 6 6 -0.000276985 -0.000011026 -0.000882954 7 1 -0.000018280 -0.000003750 -0.000127454 8 1 -0.000016013 -0.000002561 -0.000010946 9 1 -0.000016013 0.000002561 -0.000010947 10 1 -0.000018280 0.000003750 -0.000127453 11 6 -0.000123937 -0.000084882 0.000999501 12 6 -0.000123937 0.000084882 0.000999503 13 1 -0.000019191 -0.000045082 0.000124566 14 8 0.001945372 -0.000000003 -0.000168997 15 16 0.000462327 0.000000003 0.000151680 16 8 -0.000824287 0.000000000 -0.001334221 17 1 -0.000020116 0.000060864 0.000123073 18 1 -0.000019192 0.000045083 0.000124569 19 1 -0.000020115 -0.000060867 0.000123073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945372 RMS 0.000442467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587161 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40887 # 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 -3.115490 0.697538 0.005043 2 6 0 -1.915144 1.410894 -0.136288 3 6 0 -0.719079 0.710973 -0.260762 4 6 0 -0.719079 -0.710973 -0.260762 5 6 0 -1.915144 -1.410894 -0.136288 6 6 0 -3.115490 -0.697538 0.005043 7 1 0 -4.051961 1.242060 0.121060 8 1 0 -1.921530 2.499174 -0.133795 9 1 0 -1.921530 -2.499174 -0.133795 10 1 0 -4.051961 -1.242060 0.121060 11 6 0 0.635714 -1.333900 -0.319955 12 6 0 0.635714 1.333900 -0.319955 13 1 0 0.721155 2.213106 0.348489 14 8 0 1.884579 0.000000 1.584728 15 16 0 1.721810 0.000000 0.148653 16 8 0 2.900351 0.000000 -0.688605 17 1 0 0.862474 1.736187 -1.327519 18 1 0 0.721155 -2.213106 0.348489 19 1 0 0.862474 -1.736187 -1.327519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411144 1.391385 0.000000 4 C 2.792372 2.438931 1.421947 0.000000 5 C 2.430286 2.821788 2.438931 1.391385 0.000000 6 C 1.395075 2.430286 2.792372 2.411144 1.403453 7 H 1.089469 2.158871 3.396461 3.881782 3.416194 8 H 2.165804 1.088302 2.158627 3.430314 3.910074 9 H 3.415228 3.910074 3.430314 2.158627 1.088302 10 H 2.156960 3.416194 3.881782 3.396461 2.158871 11 C 4.278305 3.751600 2.453666 1.492316 2.558620 12 C 3.818653 2.558620 1.492316 2.453666 3.751600 13 H 4.139413 2.797968 2.168378 3.315977 4.507600 14 O 5.289863 4.403455 3.269610 3.269610 4.403455 15 S 4.889443 3.911425 2.575081 2.575081 3.911425 16 O 6.095739 5.048233 3.713328 3.713328 5.048233 17 H 4.321887 3.039738 2.165720 3.102882 4.363291 18 H 4.828006 4.507600 3.315977 2.168378 2.797968 19 H 4.850045 4.363291 3.102882 2.165720 3.039738 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.415228 2.486770 0.000000 9 H 2.165804 4.312832 4.998348 0.000000 10 H 1.089469 2.484120 4.312832 2.486770 0.000000 11 C 3.818653 5.366970 4.611574 2.816384 4.709271 12 C 4.278305 4.709271 2.816384 4.611574 5.366970 13 H 4.828006 4.876196 2.701521 5.424202 5.896824 14 O 5.289863 6.239195 4.866792 4.866792 6.239195 15 S 4.889443 5.905922 4.427141 4.427141 5.905922 16 O 6.095739 7.108651 5.459324 5.459324 7.108650 17 H 4.850045 5.147254 3.123749 5.207105 5.926214 18 H 4.139413 5.896824 5.424202 2.701521 4.876196 19 H 4.321887 5.926214 5.207105 3.123749 5.147254 11 12 13 14 15 11 C 0.000000 12 C 2.667800 0.000000 13 H 3.610453 1.107755 0.000000 14 O 2.639464 2.639464 2.789209 0.000000 15 S 1.782831 1.782831 2.437024 1.445270 0.000000 16 O 2.654010 2.654010 3.274492 2.489947 1.445669 17 H 3.239142 1.108351 1.748264 3.541219 2.435547 18 H 1.107755 3.610453 4.426213 2.789208 2.437024 19 H 1.108351 3.239142 4.292539 3.541219 2.435547 16 17 18 19 16 O 0.000000 17 H 2.752362 0.000000 18 H 3.274492 4.292539 0.000000 19 H 2.752362 3.472374 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069839 0.6930871 0.6167289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443839050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985230700709E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253693 0.000010908 -0.000845897 2 6 -0.000183394 -0.000029023 -0.000116333 3 6 -0.000114785 0.000004027 0.000543762 4 6 -0.000114785 -0.000004027 0.000543767 5 6 -0.000183393 0.000029022 -0.000116330 6 6 -0.000253694 -0.000010907 -0.000845904 7 1 -0.000015746 -0.000003720 -0.000121915 8 1 -0.000014888 -0.000002504 -0.000010627 9 1 -0.000014888 0.000002504 -0.000010626 10 1 -0.000015746 0.000003720 -0.000121917 11 6 -0.000118001 -0.000080713 0.000964190 12 6 -0.000118001 0.000080713 0.000964188 13 1 -0.000018544 -0.000045097 0.000119435 14 8 0.001860045 0.000000003 -0.000182618 15 16 0.000432210 -0.000000003 0.000146118 16 8 -0.000815794 0.000000000 -0.001269398 17 1 -0.000019181 0.000058077 0.000120336 18 1 -0.000018543 0.000045096 0.000119433 19 1 -0.000019182 -0.000058075 0.000120335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860045 RMS 0.000424116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039662 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65317 # 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 -3.118597 0.697555 -0.005048 2 6 0 -1.917246 1.410779 -0.137700 3 6 0 -0.720250 0.710895 -0.254285 4 6 0 -0.720250 -0.710895 -0.254285 5 6 0 -1.917246 -1.410779 -0.137700 6 6 0 -3.118597 -0.697555 -0.005048 7 1 0 -4.055902 1.242088 0.103955 8 1 0 -1.923591 2.499068 -0.135326 9 1 0 -1.923591 -2.499068 -0.135326 10 1 0 -4.055902 -1.242088 0.103955 11 6 0 0.634200 -1.334781 -0.308388 12 6 0 0.634200 1.334781 -0.308388 13 1 0 0.718617 2.208835 0.367100 14 8 0 1.901292 0.000000 1.583567 15 16 0 1.723543 0.000000 0.149241 16 8 0 2.893380 0.000000 -0.700285 17 1 0 0.860222 1.745540 -1.312812 18 1 0 0.718617 -2.208835 0.367100 19 1 0 0.860222 -1.745540 -1.312812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411299 1.391485 0.000000 4 C 2.792475 2.438830 1.421789 0.000000 5 C 2.430208 2.821559 2.438830 1.391485 0.000000 6 C 1.395110 2.430208 2.792475 2.411299 1.403399 7 H 1.089467 2.158866 3.396627 3.881887 3.416131 8 H 2.165747 1.088309 2.158644 3.430166 3.909853 9 H 3.415173 3.909853 3.430166 2.158644 1.088309 10 H 2.156997 3.416131 3.881887 3.396627 2.158866 11 C 4.278538 3.751948 2.454028 1.492212 2.558278 12 C 3.818580 2.558278 1.492212 2.454028 3.751948 13 H 4.140854 2.799909 2.168014 3.313801 4.506019 14 O 5.311268 4.419762 3.279566 3.279566 4.419762 15 S 4.894559 3.915096 2.576884 2.576884 3.915096 16 O 6.092110 5.044693 3.709800 3.709800 5.044693 17 H 4.317350 3.034350 2.165378 3.106838 4.365497 18 H 4.828023 4.506019 3.313801 2.168014 2.799909 19 H 4.848706 4.365497 3.106838 2.165378 3.034350 6 7 8 9 10 6 C 0.000000 7 H 2.156997 0.000000 8 H 3.415173 2.486766 0.000000 9 H 2.165747 4.312801 4.998135 0.000000 10 H 1.089467 2.484176 4.312801 2.486766 0.000000 11 C 3.818580 5.367247 4.612011 2.815637 4.709106 12 C 4.278538 4.709106 2.815637 4.612011 5.367247 13 H 4.828023 4.878512 2.705168 5.421996 5.896961 14 O 5.311268 6.262603 4.881564 4.881564 6.262603 15 S 4.894559 5.911584 4.430339 4.430339 5.911584 16 O 6.092110 7.105076 5.455981 5.455981 7.105076 17 H 4.848706 5.140911 3.115107 5.210833 5.924645 18 H 4.140854 5.896961 5.421996 2.705168 4.878512 19 H 4.317350 5.924645 5.210833 3.115107 5.140911 11 12 13 14 15 11 C 0.000000 12 C 2.669563 0.000000 13 H 3.608410 1.107872 0.000000 14 O 2.639443 2.639443 2.785222 0.000000 15 S 1.782620 1.782620 2.436450 1.445298 0.000000 16 O 2.653134 2.653134 3.278392 2.490024 1.445757 17 H 3.247820 1.108457 1.748370 3.538326 2.435125 18 H 1.107872 3.608410 4.417669 2.785222 2.436450 19 H 1.108457 3.247819 4.298748 3.538326 2.435125 16 17 18 19 16 O 0.000000 17 H 2.748788 0.000000 18 H 3.278392 4.298748 0.000000 19 H 2.748788 3.491079 1.748370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084528 0.6919697 0.6156456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806131546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987386705758E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231610 0.000010786 -0.000809601 2 6 -0.000170396 -0.000028353 -0.000113031 3 6 -0.000109448 0.000004499 0.000518718 4 6 -0.000109448 -0.000004498 0.000518713 5 6 -0.000170396 0.000028354 -0.000113034 6 6 -0.000231609 -0.000010786 -0.000809594 7 1 -0.000013355 -0.000003689 -0.000116509 8 1 -0.000013809 -0.000002451 -0.000010301 9 1 -0.000013809 0.000002451 -0.000010302 10 1 -0.000013355 0.000003689 -0.000116507 11 6 -0.000112152 -0.000076553 0.000929097 12 6 -0.000112152 0.000076553 0.000929098 13 1 -0.000017896 -0.000045059 0.000114292 14 8 0.001776328 -0.000000003 -0.000195036 15 16 0.000403504 0.000000004 0.000140583 16 8 -0.000805920 0.000000000 -0.001206064 17 1 -0.000018291 0.000055288 0.000117592 18 1 -0.000017897 0.000045060 0.000114294 19 1 -0.000018290 -0.000055291 0.000117593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776328 RMS 0.000406149 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009533146 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89747 # 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 -3.121567 0.697572 -0.015126 2 6 0 -1.919281 1.410668 -0.139130 3 6 0 -0.721409 0.710817 -0.247836 4 6 0 -0.721409 -0.710817 -0.247836 5 6 0 -1.919281 -1.410668 -0.139130 6 6 0 -3.121567 -0.697572 -0.015126 7 1 0 -4.059651 1.242115 0.086892 8 1 0 -1.925583 2.498964 -0.136875 9 1 0 -1.925583 -2.498964 -0.136875 10 1 0 -4.059651 -1.242115 0.086892 11 6 0 0.632692 -1.335648 -0.296759 12 6 0 0.632692 1.335648 -0.296759 13 1 0 0.716069 2.204429 0.385811 14 8 0 1.917955 0.000000 1.582249 15 16 0 1.725217 0.000000 0.149830 16 8 0 2.886206 0.000000 -0.711890 17 1 0 0.858012 1.754930 -1.297927 18 1 0 0.716069 -2.204429 0.385811 19 1 0 0.858012 -1.754930 -1.297927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411449 1.391583 0.000000 4 C 2.792575 2.438732 1.421635 0.000000 5 C 2.430133 2.821335 2.438732 1.391583 0.000000 6 C 1.395145 2.430133 2.792575 2.411449 1.403344 7 H 1.089466 2.158861 3.396789 3.881990 3.416069 8 H 2.165690 1.088317 2.158660 3.430021 3.909637 9 H 3.415120 3.909637 3.430021 2.158660 1.088317 10 H 2.157034 3.416069 3.881990 3.396789 2.158861 11 C 4.278757 3.752287 2.454384 1.492111 2.557936 12 C 3.818497 2.557936 1.492111 2.454384 3.752287 13 H 4.142320 2.801908 2.167655 3.311573 4.504393 14 O 5.332448 4.435934 3.289486 3.289486 4.435934 15 S 4.899503 3.918653 2.578639 2.578639 3.918653 16 O 6.088138 5.040907 3.706143 3.706143 5.040907 17 H 4.312845 3.028974 2.165048 3.110815 4.367742 18 H 4.828024 4.504393 3.311573 2.167655 2.801908 19 H 4.847411 4.367742 3.110815 2.165048 3.028974 6 7 8 9 10 6 C 0.000000 7 H 2.157034 0.000000 8 H 3.415120 2.486762 0.000000 9 H 2.165690 4.312770 4.997928 0.000000 10 H 1.089466 2.484230 4.312770 2.486762 0.000000 11 C 3.818497 5.367507 4.612438 2.814896 4.708930 12 C 4.278757 4.708930 2.814896 4.612438 5.367507 13 H 4.828024 4.880871 2.708925 5.419726 5.897077 14 O 5.332448 6.285755 4.896222 4.896222 6.285755 15 S 4.899503 5.917052 4.433436 4.433436 5.917052 16 O 6.088138 7.101115 5.452410 5.452410 7.101115 17 H 4.847411 5.134599 3.106450 5.214600 5.923125 18 H 4.142320 5.897077 5.419726 2.708925 4.880871 19 H 4.312845 5.923125 5.214600 3.106450 5.134599 11 12 13 14 15 11 C 0.000000 12 C 2.671296 0.000000 13 H 3.606244 1.107986 0.000000 14 O 2.639418 2.639418 2.781277 0.000000 15 S 1.782416 1.782416 2.435893 1.445328 0.000000 16 O 2.652285 2.652285 3.282370 2.490097 1.445842 17 H 3.256498 1.108560 1.748477 3.535346 2.434712 18 H 1.107986 3.606244 4.408858 2.781277 2.435893 19 H 1.108560 3.256498 4.304840 3.535346 2.434712 16 17 18 19 16 O 0.000000 17 H 2.745321 0.000000 18 H 3.282370 4.304840 0.000000 19 H 2.745321 3.509860 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098535 0.6908908 0.6145996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189565241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989451759704E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210696 0.000010663 -0.000774046 2 6 -0.000157952 -0.000027703 -0.000109645 3 6 -0.000104215 0.000004956 0.000494352 4 6 -0.000104215 -0.000004956 0.000494357 5 6 -0.000157951 0.000027702 -0.000109642 6 6 -0.000210697 -0.000010662 -0.000774052 7 1 -0.000011102 -0.000003660 -0.000111225 8 1 -0.000012778 -0.000002399 -0.000009970 9 1 -0.000012778 0.000002399 -0.000009969 10 1 -0.000011103 0.000003660 -0.000111226 11 6 -0.000106434 -0.000072464 0.000894242 12 6 -0.000106434 0.000072464 0.000894241 13 1 -0.000017249 -0.000044973 0.000109161 14 8 0.001694254 0.000000003 -0.000206206 15 16 0.000376173 -0.000000004 0.000135064 16 8 -0.000794691 0.000000000 -0.001144234 17 1 -0.000017442 0.000052497 0.000114820 18 1 -0.000017248 0.000044972 0.000109159 19 1 -0.000017443 -0.000052495 0.000114820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694254 RMS 0.000388563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010063574 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14178 # 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 -3.124402 0.697590 -0.025192 2 6 0 -1.921246 1.410559 -0.140579 3 6 0 -0.722554 0.710742 -0.241416 4 6 0 -0.722554 -0.710742 -0.241416 5 6 0 -1.921246 -1.410559 -0.140579 6 6 0 -3.124402 -0.697590 -0.025192 7 1 0 -4.063209 1.242141 0.069870 8 1 0 -1.927505 2.498862 -0.138441 9 1 0 -1.927505 -2.498862 -0.138441 10 1 0 -4.063209 -1.242141 0.069870 11 6 0 0.631191 -1.336498 -0.285067 12 6 0 0.631191 1.336498 -0.285067 13 1 0 0.713510 2.199888 0.404617 14 8 0 1.934565 0.000000 1.580773 15 16 0 1.726831 0.000000 0.150419 16 8 0 2.878829 0.000000 -0.723418 17 1 0 0.855845 1.764354 -1.282864 18 1 0 0.713510 -2.199888 0.404617 19 1 0 0.855845 -1.764353 -1.282864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411596 1.391680 0.000000 4 C 2.792673 2.438636 1.421483 0.000000 5 C 2.430059 2.821118 2.438636 1.391680 0.000000 6 C 1.395180 2.430059 2.792673 2.411596 1.403290 7 H 1.089464 2.158855 3.396948 3.882090 3.416008 8 H 2.165634 1.088324 2.158677 3.429879 3.909427 9 H 3.415069 3.909427 3.429879 2.158677 1.088324 10 H 2.157070 3.416008 3.882090 3.396948 2.158855 11 C 4.278963 3.752617 2.454735 1.492013 2.557596 12 C 3.818405 2.557596 1.492013 2.454735 3.752617 13 H 4.143815 2.803965 2.167302 3.309291 4.502722 14 O 5.353401 4.451967 3.299365 3.299365 4.451967 15 S 4.904277 3.922094 2.580345 2.580345 3.922094 16 O 6.083825 5.036874 3.702356 3.702356 5.036874 17 H 4.308374 3.023611 2.164730 3.114812 4.370025 18 H 4.828010 4.502722 3.309291 2.167302 2.803965 19 H 4.846160 4.370025 3.114812 2.164730 3.023611 6 7 8 9 10 6 C 0.000000 7 H 2.157070 0.000000 8 H 3.415069 2.486759 0.000000 9 H 2.165634 4.312741 4.997725 0.000000 10 H 1.089464 2.484282 4.312741 2.486759 0.000000 11 C 3.818405 5.367751 4.612853 2.814163 4.708744 12 C 4.278963 4.708744 2.814163 4.612853 5.367751 13 H 4.828010 4.883275 2.712796 5.417392 5.897174 14 O 5.353401 6.308647 4.910763 4.910763 6.308647 15 S 4.904277 5.922328 4.436432 4.436432 5.922328 16 O 6.083825 7.096767 5.448610 5.448610 7.096767 17 H 4.846160 5.128322 3.097781 5.218405 5.921654 18 H 4.143815 5.897174 5.417392 2.712796 4.883275 19 H 4.308374 5.921654 5.218405 3.097781 5.128322 11 12 13 14 15 11 C 0.000000 12 C 2.672996 0.000000 13 H 3.603952 1.108099 0.000000 14 O 2.639389 2.639389 2.777377 0.000000 15 S 1.782219 1.782219 2.435353 1.445360 0.000000 16 O 2.651463 2.651463 3.286423 2.490167 1.445922 17 H 3.265172 1.108660 1.748583 3.532280 2.434309 18 H 1.108099 3.603952 4.399776 2.777377 2.435353 19 H 1.108660 3.265172 4.310808 3.532280 2.434309 16 17 18 19 16 O 0.000000 17 H 2.741968 0.000000 18 H 3.286423 4.310808 0.000000 19 H 2.741968 3.528707 1.748583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111879 0.6898501 0.6135906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594146514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991427671171E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190924 0.000010533 -0.000739248 2 6 -0.000146051 -0.000027068 -0.000106173 3 6 -0.000099097 0.000005410 0.000470671 4 6 -0.000099097 -0.000005410 0.000470666 5 6 -0.000146052 0.000027069 -0.000106175 6 6 -0.000190923 -0.000010533 -0.000739242 7 1 -0.000008984 -0.000003632 -0.000106067 8 1 -0.000011793 -0.000002349 -0.000009631 9 1 -0.000011793 0.000002349 -0.000009632 10 1 -0.000008984 0.000003632 -0.000106066 11 6 -0.000100840 -0.000068449 0.000859631 12 6 -0.000100840 0.000068450 0.000859632 13 1 -0.000016600 -0.000044832 0.000104039 14 8 0.001613824 -0.000000003 -0.000216158 15 16 0.000350196 0.000000004 0.000129581 16 8 -0.000782167 0.000000000 -0.001083905 17 1 -0.000016636 0.000049700 0.000112018 18 1 -0.000016601 0.000044833 0.000104041 19 1 -0.000016635 -0.000049702 0.000112019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613824 RMS 0.000371350 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010634594 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38608 # 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 -3.127100 0.697607 -0.035244 2 6 0 -1.923142 1.410453 -0.142044 3 6 0 -0.723686 0.710667 -0.235022 4 6 0 -0.723686 -0.710667 -0.235022 5 6 0 -1.923142 -1.410453 -0.142044 6 6 0 -3.127100 -0.697607 -0.035244 7 1 0 -4.066576 1.242166 0.052891 8 1 0 -1.929357 2.498764 -0.140022 9 1 0 -1.929357 -2.498764 -0.140022 10 1 0 -4.066576 -1.242167 0.052891 11 6 0 0.629696 -1.337331 -0.273316 12 6 0 0.629696 1.337331 -0.273316 13 1 0 0.710942 2.195211 0.423513 14 8 0 1.951118 0.000000 1.579139 15 16 0 1.728387 0.000000 0.151009 16 8 0 2.871249 0.000000 -0.734867 17 1 0 0.853719 1.773805 -1.267625 18 1 0 0.710942 -2.195211 0.423513 19 1 0 0.853719 -1.773805 -1.267625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411739 1.391776 0.000000 4 C 2.792768 2.438543 1.421335 0.000000 5 C 2.429987 2.820906 2.438543 1.391776 0.000000 6 C 1.395215 2.429987 2.792768 2.411739 1.403235 7 H 1.089462 2.158849 3.397102 3.882187 3.415948 8 H 2.165579 1.088331 2.158693 3.429740 3.909222 9 H 3.415019 3.909222 3.429740 2.158693 1.088331 10 H 2.157106 3.415948 3.882187 3.397102 2.158849 11 C 4.279156 3.752937 2.455078 1.491917 2.557257 12 C 3.818304 2.557257 1.491917 2.455078 3.752937 13 H 4.145340 2.806083 2.166955 3.306955 4.501007 14 O 5.374123 4.467857 3.309200 3.309200 4.467857 15 S 4.908880 3.925420 2.582000 2.582000 3.925420 16 O 6.079171 5.032594 3.698439 3.698439 5.032594 17 H 4.303938 3.018263 2.164425 3.118826 4.372343 18 H 4.827984 4.501007 3.306955 2.166955 2.806083 19 H 4.844952 4.372344 3.118826 2.164425 3.018263 6 7 8 9 10 6 C 0.000000 7 H 2.157106 0.000000 8 H 3.415019 2.486757 0.000000 9 H 2.165579 4.312712 4.997528 0.000000 10 H 1.089462 2.484333 4.312712 2.486757 0.000000 11 C 3.818304 5.367979 4.613257 2.813440 4.708550 12 C 4.279156 4.708550 2.813440 4.613257 5.367979 13 H 4.827984 4.885728 2.716781 5.414993 5.897254 14 O 5.374123 6.331276 4.925183 4.925183 6.331276 15 S 4.908880 5.927411 4.439325 4.439325 5.927411 16 O 6.079171 7.092035 5.444582 5.444582 7.092035 17 H 4.844952 5.122080 3.089104 5.222245 5.920232 18 H 4.145340 5.897254 5.414993 2.716781 4.885728 19 H 4.303938 5.920232 5.222245 3.089104 5.122080 11 12 13 14 15 11 C 0.000000 12 C 2.674662 0.000000 13 H 3.601531 1.108210 0.000000 14 O 2.639356 2.639356 2.773528 0.000000 15 S 1.782029 1.782029 2.434831 1.445394 0.000000 16 O 2.650668 2.650668 3.290550 2.490234 1.445998 17 H 3.273836 1.108758 1.748689 3.529126 2.433916 18 H 1.108210 3.601531 4.390421 2.773528 2.434831 19 H 1.108758 3.273836 4.316644 3.529126 2.433917 16 17 18 19 16 O 0.000000 17 H 2.738730 0.000000 18 H 3.290550 4.316644 0.000000 19 H 2.738730 3.547610 1.748689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124576 0.6888475 0.6126186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019877042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993316209138E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172266 0.000010381 -0.000705169 2 6 -0.000134672 -0.000026453 -0.000102637 3 6 -0.000094108 0.000005878 0.000447637 4 6 -0.000094108 -0.000005879 0.000447645 5 6 -0.000134671 0.000026453 -0.000102633 6 6 -0.000172267 -0.000010381 -0.000705177 7 1 -0.000006994 -0.000003604 -0.000101030 8 1 -0.000010857 -0.000002300 -0.000009289 9 1 -0.000010857 0.000002300 -0.000009288 10 1 -0.000006995 0.000003604 -0.000101032 11 6 -0.000095362 -0.000064506 0.000825285 12 6 -0.000095362 0.000064505 0.000825283 13 1 -0.000015954 -0.000044641 0.000098939 14 8 0.001535043 0.000000003 -0.000224928 15 16 0.000325537 -0.000000004 0.000124137 16 8 -0.000768416 0.000000000 -0.001025055 17 1 -0.000015868 0.000046911 0.000109189 18 1 -0.000015953 0.000044640 0.000098935 19 1 -0.000015869 -0.000046907 0.000109188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535043 RMS 0.000354505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011251793 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63038 # 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 -3.129664 0.697625 -0.045283 2 6 0 -1.924969 1.410350 -0.143527 3 6 0 -0.724802 0.710595 -0.228655 4 6 0 -0.724802 -0.710595 -0.228655 5 6 0 -1.924969 -1.410350 -0.143527 6 6 0 -3.129664 -0.697625 -0.045283 7 1 0 -4.069755 1.242191 0.035953 8 1 0 -1.931138 2.498668 -0.141619 9 1 0 -1.931138 -2.498668 -0.141619 10 1 0 -4.069755 -1.242191 0.035953 11 6 0 0.628209 -1.338145 -0.261507 12 6 0 0.628209 1.338145 -0.261507 13 1 0 0.708367 2.190395 0.442492 14 8 0 1.967613 0.000000 1.577345 15 16 0 1.729883 0.000000 0.151598 16 8 0 2.863468 0.000000 -0.746235 17 1 0 0.851633 1.783280 -1.252210 18 1 0 0.708367 -2.190395 0.442492 19 1 0 0.851633 -1.783280 -1.252210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411878 1.391871 0.000000 4 C 2.792860 2.438453 1.421190 0.000000 5 C 2.429917 2.820700 2.438453 1.391871 0.000000 6 C 1.395250 2.429917 2.792860 2.411878 1.403182 7 H 1.089460 2.158842 3.397252 3.882280 3.415888 8 H 2.165526 1.088337 2.158710 3.429605 3.909023 9 H 3.414972 3.909023 3.429605 2.158710 1.088337 10 H 2.157141 3.415888 3.882280 3.397252 2.158842 11 C 4.279337 3.753247 2.455414 1.491824 2.556922 12 C 3.818197 2.556922 1.491824 2.455414 3.753247 13 H 4.146898 2.808264 2.166615 3.304566 4.499249 14 O 5.394611 4.483601 3.318987 3.318987 4.483601 15 S 4.913312 3.928629 2.583605 2.583605 3.928629 16 O 6.074178 5.028068 3.694390 3.694390 5.028068 17 H 4.299540 3.012934 2.164132 3.122855 4.374696 18 H 4.827946 4.499249 3.304566 2.166615 2.808264 19 H 4.843788 4.374696 3.122855 2.164132 3.012934 6 7 8 9 10 6 C 0.000000 7 H 2.157141 0.000000 8 H 3.414972 2.486755 0.000000 9 H 2.165526 4.312684 4.997336 0.000000 10 H 1.089460 2.484382 4.312684 2.486755 0.000000 11 C 3.818197 5.368192 4.613650 2.812729 4.708350 12 C 4.279337 4.708350 2.812729 4.613650 5.368192 13 H 4.827946 4.888232 2.720883 5.412530 5.897319 14 O 5.394611 6.353640 4.939477 4.939477 6.353640 15 S 4.913312 5.932303 4.442116 4.442116 5.932303 16 O 6.074178 7.086921 5.440326 5.440326 7.086921 17 H 4.843789 5.115878 3.080423 5.226118 5.918860 18 H 4.146898 5.897319 5.412530 2.720883 4.888232 19 H 4.299540 5.918860 5.226118 3.080423 5.115878 11 12 13 14 15 11 C 0.000000 12 C 2.676291 0.000000 13 H 3.598977 1.108318 0.000000 14 O 2.639320 2.639320 2.769733 0.000000 15 S 1.781846 1.781846 2.434327 1.445431 0.000000 16 O 2.649901 2.649901 3.294748 2.490297 1.446070 17 H 3.282485 1.108853 1.748794 3.525887 2.433534 18 H 1.108318 3.598977 4.380790 2.769734 2.434327 19 H 1.108853 3.282485 4.322341 3.525887 2.433534 16 17 18 19 16 O 0.000000 17 H 2.735613 0.000000 18 H 3.294748 4.322341 0.000000 19 H 2.735613 3.566560 1.748794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136642 0.6878829 0.6116834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466762796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995119109289E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154654 0.000010279 -0.000671839 2 6 -0.000123876 -0.000025860 -0.000099016 3 6 -0.000089219 0.000006287 0.000425254 4 6 -0.000089219 -0.000006286 0.000425240 5 6 -0.000123877 0.000025860 -0.000099021 6 6 -0.000154653 -0.000010280 -0.000671828 7 1 -0.000005131 -0.000003577 -0.000096114 8 1 -0.000009964 -0.000002252 -0.000008940 9 1 -0.000009964 0.000002252 -0.000008943 10 1 -0.000005131 0.000003577 -0.000096111 11 6 -0.000090019 -0.000060664 0.000791207 12 6 -0.000090019 0.000060665 0.000791210 13 1 -0.000015305 -0.000044391 0.000093853 14 8 0.001457909 -0.000000004 -0.000232499 15 16 0.000302188 0.000000005 0.000118718 16 8 -0.000753484 0.000000000 -0.000967685 17 1 -0.000015138 0.000044116 0.000106326 18 1 -0.000015307 0.000044393 0.000093859 19 1 -0.000015137 -0.000044121 0.000106328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457909 RMS 0.000338020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011916323 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87469 # 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 -3.132091 0.697642 -0.055308 2 6 0 -1.926724 1.410250 -0.145025 3 6 0 -0.725903 0.710524 -0.222314 4 6 0 -0.725903 -0.710524 -0.222314 5 6 0 -1.926724 -1.410250 -0.145025 6 6 0 -3.132091 -0.697642 -0.055308 7 1 0 -4.072746 1.242214 0.019057 8 1 0 -1.932848 2.498575 -0.143229 9 1 0 -1.932848 -2.498575 -0.143230 10 1 0 -4.072746 -1.242214 0.019057 11 6 0 0.626730 -1.338940 -0.249642 12 6 0 0.626730 1.338940 -0.249642 13 1 0 0.705784 2.185441 0.461548 14 8 0 1.984045 0.000000 1.575391 15 16 0 1.731320 0.000000 0.152186 16 8 0 2.855487 0.000000 -0.757519 17 1 0 0.849588 1.792773 -1.236621 18 1 0 0.705784 -2.185441 0.461548 19 1 0 0.849588 -1.792773 -1.236621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412012 1.391963 0.000000 4 C 2.792950 2.438366 1.421049 0.000000 5 C 2.429849 2.820500 2.438366 1.391963 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403128 7 H 1.089459 2.158835 3.397398 3.882371 3.415831 8 H 2.165473 1.088344 2.158725 3.429474 3.908830 9 H 3.414926 3.908830 3.429474 2.158725 1.088344 10 H 2.157175 3.415831 3.882371 3.397398 2.158835 11 C 4.279506 3.753547 2.455741 1.491733 2.556591 12 C 3.818084 2.556591 1.491733 2.455741 3.753547 13 H 4.148491 2.810508 2.166281 3.302122 4.497446 14 O 5.414863 4.499194 3.328724 3.328724 4.499194 15 S 4.917574 3.931721 2.585158 2.585158 3.931721 16 O 6.068847 5.023296 3.690209 3.690209 5.023296 17 H 4.295181 3.007626 2.163852 3.126898 4.377082 18 H 4.827898 4.497446 3.302122 2.166281 2.810508 19 H 4.842669 4.377082 3.126898 2.163852 3.007626 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.414926 2.486754 0.000000 9 H 2.165473 4.312656 4.997150 0.000000 10 H 1.089459 2.484428 4.312656 2.486754 0.000000 11 C 3.818084 5.368392 4.614031 2.812030 4.708145 12 C 4.279506 4.708145 2.812030 4.614031 5.368392 13 H 4.827898 4.890790 2.725103 5.410004 5.897370 14 O 5.414863 6.375734 4.953643 4.953643 6.375734 15 S 4.917574 5.937003 4.444803 4.444803 5.937003 16 O 6.068847 7.081425 5.435842 5.435842 7.081425 17 H 4.842669 5.109718 3.071744 5.230021 5.917537 18 H 4.148491 5.897370 5.410004 2.725103 4.890790 19 H 4.295181 5.917537 5.230022 3.071744 5.109718 11 12 13 14 15 11 C 0.000000 12 C 2.677880 0.000000 13 H 3.596290 1.108424 0.000000 14 O 2.639282 2.639282 2.765998 0.000000 15 S 1.781669 1.781669 2.433841 1.445469 0.000000 16 O 2.649162 2.649162 3.299015 2.490357 1.446138 17 H 3.291113 1.108945 1.748898 3.522562 2.433161 18 H 1.108424 3.596290 4.370882 2.765998 2.433841 19 H 1.108945 3.291113 4.327892 3.522561 2.433162 16 17 18 19 16 O 0.000000 17 H 2.732619 0.000000 18 H 3.299015 4.327892 0.000000 19 H 2.732619 3.585547 1.748898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148095 0.6869562 0.6107849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934804104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996838070822E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138075 0.000010176 -0.000639199 2 6 -0.000113595 -0.000025286 -0.000095347 3 6 -0.000084452 0.000006683 0.000403460 4 6 -0.000084452 -0.000006684 0.000403470 5 6 -0.000113594 0.000025286 -0.000095343 6 6 -0.000138077 -0.000010175 -0.000639208 7 1 -0.000003387 -0.000003550 -0.000091311 8 1 -0.000009119 -0.000002206 -0.000008593 9 1 -0.000009118 0.000002206 -0.000008591 10 1 -0.000003387 0.000003550 -0.000091313 11 6 -0.000084797 -0.000056923 0.000757416 12 6 -0.000084797 0.000056921 0.000757412 13 1 -0.000014662 -0.000044089 0.000088804 14 8 0.001382421 0.000000004 -0.000238866 15 16 0.000280084 -0.000000005 0.000113327 16 8 -0.000737398 0.000000000 -0.000911793 17 1 -0.000014466 0.000041336 0.000103439 18 1 -0.000014661 0.000044088 0.000088800 19 1 -0.000014468 -0.000041332 0.000103438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382421 RMS 0.000321887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012633891 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11899 # 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 -3.134384 0.697659 -0.065320 2 6 0 -1.928408 1.410153 -0.146539 3 6 0 -0.726987 0.710456 -0.215997 4 6 0 -0.726987 -0.710456 -0.215997 5 6 0 -1.928408 -1.410153 -0.146539 6 6 0 -3.134384 -0.697659 -0.065320 7 1 0 -4.075550 1.242236 0.002202 8 1 0 -1.934486 2.498485 -0.144854 9 1 0 -1.934486 -2.498485 -0.144854 10 1 0 -4.075550 -1.242237 0.002201 11 6 0 0.625259 -1.339714 -0.237722 12 6 0 0.625258 1.339714 -0.237722 13 1 0 0.703196 2.180347 0.480676 14 8 0 2.000412 0.000000 1.573276 15 16 0 1.732698 0.000000 0.152774 16 8 0 2.847308 0.000000 -0.768717 17 1 0 0.847581 1.802280 -1.220860 18 1 0 0.703196 -2.180347 0.480676 19 1 0 0.847581 -1.802280 -1.220860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412142 1.392054 0.000000 4 C 2.793036 2.438282 1.420911 0.000000 5 C 2.429783 2.820306 2.438282 1.392054 0.000000 6 C 1.395318 2.429783 2.793036 2.412142 1.403076 7 H 1.089457 2.158828 3.397539 3.882459 3.415774 8 H 2.165423 1.088350 2.158741 3.429346 3.908643 9 H 3.414882 3.908643 3.429346 2.158741 1.088350 10 H 2.157208 3.415774 3.882459 3.397539 2.158828 11 C 4.279664 3.753838 2.456061 1.491645 2.556265 12 C 3.817967 2.556265 1.491645 2.456061 3.753838 13 H 4.150120 2.812817 2.165955 3.299624 4.495601 14 O 5.434874 4.514634 3.338405 3.338405 4.514634 15 S 4.921665 3.934695 2.586657 2.586657 3.934695 16 O 6.063179 5.018277 3.685896 3.685896 5.018277 17 H 4.290864 3.002341 2.163584 3.130951 4.379499 18 H 4.827842 4.495601 3.299624 2.165955 2.812817 19 H 4.841593 4.379499 3.130951 2.163584 3.002341 6 7 8 9 10 6 C 0.000000 7 H 2.157208 0.000000 8 H 3.414882 2.486753 0.000000 9 H 2.165423 4.312630 4.996970 0.000000 10 H 1.089457 2.484473 4.312630 2.486753 0.000000 11 C 3.817967 5.368578 4.614400 2.811346 4.707936 12 C 4.279664 4.707936 2.811346 4.614400 5.368578 13 H 4.827842 4.893404 2.729445 5.407414 5.897409 14 O 5.434874 6.397557 4.967677 4.967677 6.397557 15 S 4.921665 5.941513 4.447387 4.447387 5.941513 16 O 6.063179 7.075551 5.431131 5.431131 7.075551 17 H 4.841593 5.103602 3.063069 5.233953 5.916264 18 H 4.150121 5.897409 5.407414 2.729445 4.893404 19 H 4.290863 5.916264 5.233953 3.063069 5.103602 11 12 13 14 15 11 C 0.000000 12 C 2.679427 0.000000 13 H 3.593466 1.108528 0.000000 14 O 2.639241 2.639241 2.762327 0.000000 15 S 1.781500 1.781500 2.433373 1.445509 0.000000 16 O 2.648451 2.648451 3.303348 2.490414 1.446202 17 H 3.299714 1.109033 1.749002 3.519151 2.432800 18 H 1.108528 3.593466 4.360694 2.762328 2.433373 19 H 1.109033 3.299714 4.333288 3.519151 2.432800 16 17 18 19 16 O 0.000000 17 H 2.729753 0.000000 18 H 3.303348 4.333288 0.000000 19 H 2.729753 3.604560 1.749002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158949 0.6860672 0.6099230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424003576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998474753532E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122548 0.000010001 -0.000607267 2 6 -0.000103755 -0.000024732 -0.000091627 3 6 -0.000079859 0.000007153 0.000382308 4 6 -0.000079859 -0.000007152 0.000382296 5 6 -0.000103757 0.000024732 -0.000091633 6 6 -0.000122547 -0.000010002 -0.000607257 7 1 -0.000001759 -0.000003524 -0.000086628 8 1 -0.000008317 -0.000002163 -0.000008238 9 1 -0.000008317 0.000002163 -0.000008241 10 1 -0.000001758 0.000003524 -0.000086627 11 6 -0.000079690 -0.000053249 0.000723902 12 6 -0.000079690 0.000053250 0.000723905 13 1 -0.000014018 -0.000043729 0.000083771 14 8 0.001308574 -0.000000003 -0.000244124 15 16 0.000259140 0.000000005 0.000107989 16 8 -0.000720203 0.000000000 -0.000857350 17 1 -0.000013810 0.000038567 0.000100521 18 1 -0.000014019 0.000043731 0.000083776 19 1 -0.000013809 -0.000038572 0.000100523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308574 RMS 0.000306096 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013415155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36329 # 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 -3.136542 0.697676 -0.075317 2 6 0 -1.930021 1.410060 -0.148066 3 6 0 -0.728055 0.710389 -0.209705 4 6 0 -0.728055 -0.710389 -0.209705 5 6 0 -1.930021 -1.410060 -0.148066 6 6 0 -3.136542 -0.697676 -0.075317 7 1 0 -4.078168 1.242258 -0.014613 8 1 0 -1.936052 2.498398 -0.146490 9 1 0 -1.936052 -2.498398 -0.146490 10 1 0 -4.078168 -1.242258 -0.014613 11 6 0 0.623795 -1.340465 -0.225749 12 6 0 0.623795 1.340465 -0.225749 13 1 0 0.700604 2.175112 0.499870 14 8 0 2.016710 0.000000 1.570999 15 16 0 1.734018 0.000000 0.153361 16 8 0 2.838930 0.000000 -0.779827 17 1 0 0.845612 1.811794 -1.204928 18 1 0 0.700604 -2.175112 0.499870 19 1 0 0.845613 -1.811795 -1.204928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412267 1.392142 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429719 2.820119 2.438201 1.392142 0.000000 6 C 1.395352 2.429719 2.793120 2.412267 1.403024 7 H 1.089455 2.158820 3.397676 3.882544 3.415719 8 H 2.165373 1.088356 2.158756 3.429223 3.908463 9 H 3.414840 3.908463 3.429223 2.158756 1.088356 10 H 2.157241 3.415719 3.882544 3.397676 2.158820 11 C 4.279812 3.754118 2.456371 1.491560 2.555945 12 C 3.817846 2.555945 1.491560 2.456371 3.754118 13 H 4.151789 2.815194 2.165636 3.297072 4.493714 14 O 5.454642 4.529916 3.348029 3.348029 4.529916 15 S 4.925586 3.937551 2.588102 2.588102 3.937551 16 O 6.057174 5.013011 3.681450 3.681450 5.013011 17 H 4.286588 2.997080 2.163329 3.135013 4.381945 18 H 4.827779 4.493714 3.297072 2.165636 2.815194 19 H 4.840560 4.381945 3.135013 2.163329 2.997080 6 7 8 9 10 6 C 0.000000 7 H 2.157241 0.000000 8 H 3.414840 2.486753 0.000000 9 H 2.165373 4.312605 4.996796 0.000000 10 H 1.089455 2.484516 4.312605 2.486753 0.000000 11 C 3.817846 5.368752 4.614756 2.810678 4.707726 12 C 4.279812 4.707726 2.810678 4.614756 5.368752 13 H 4.827779 4.896078 2.733908 5.404761 5.897438 14 O 5.454642 6.419105 4.981575 4.981575 6.419105 15 S 4.925586 5.945832 4.449867 4.449867 5.945832 16 O 6.057174 7.069300 5.426192 5.426192 7.069300 17 H 4.840560 5.097532 3.054402 5.237911 5.915040 18 H 4.151789 5.897438 5.404761 2.733908 4.896077 19 H 4.286588 5.915040 5.237911 3.054402 5.097532 11 12 13 14 15 11 C 0.000000 12 C 2.680931 0.000000 13 H 3.590503 1.108629 0.000000 14 O 2.639198 2.639198 2.758726 0.000000 15 S 1.781338 1.781338 2.432925 1.445550 0.000000 16 O 2.647767 2.647767 3.307745 2.490468 1.446261 17 H 3.308283 1.109119 1.749103 3.515656 2.432449 18 H 1.108629 3.590502 4.350224 2.758725 2.432925 19 H 1.109119 3.308283 4.338524 3.515656 2.432450 16 17 18 19 16 O 0.000000 17 H 2.727018 0.000000 18 H 3.307745 4.338524 0.000000 19 H 2.727018 3.623589 1.749103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169221 0.6852159 0.6090975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934350339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003077473 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107938 0.000009923 -0.000576003 2 6 -0.000094527 -0.000024200 -0.000087847 3 6 -0.000075357 0.000007504 0.000361703 4 6 -0.000075357 -0.000007505 0.000361714 5 6 -0.000094526 0.000024200 -0.000087842 6 6 -0.000107940 -0.000009922 -0.000576014 7 1 -0.000000243 -0.000003498 -0.000082058 8 1 -0.000007557 -0.000002121 -0.000007885 9 1 -0.000007557 0.000002121 -0.000007883 10 1 -0.000000244 0.000003499 -0.000082060 11 6 -0.000074719 -0.000049719 0.000690681 12 6 -0.000074720 0.000049717 0.000690677 13 1 -0.000013379 -0.000043314 0.000078782 14 8 0.001236340 0.000000005 -0.000248267 15 16 0.000239417 -0.000000006 0.000102734 16 8 -0.000701957 0.000000000 -0.000804357 17 1 -0.000013178 0.000035815 0.000097575 18 1 -0.000013377 0.000043313 0.000078777 19 1 -0.000013180 -0.000035810 0.000097573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236340 RMS 0.000290640 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014257919 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60760 # 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 -3.138566 0.697693 -0.085300 2 6 0 -1.931561 1.409970 -0.149607 3 6 0 -0.729105 0.710325 -0.203437 4 6 0 -0.729105 -0.710325 -0.203437 5 6 0 -1.931561 -1.409970 -0.149607 6 6 0 -3.138566 -0.697693 -0.085300 7 1 0 -4.080601 1.242278 -0.031388 8 1 0 -1.937546 2.498314 -0.148138 9 1 0 -1.937546 -2.498314 -0.148139 10 1 0 -4.080601 -1.242278 -0.031389 11 6 0 0.622341 -1.341194 -0.213726 12 6 0 0.622341 1.341194 -0.213726 13 1 0 0.698009 2.169737 0.519123 14 8 0 2.032937 0.000000 1.568561 15 16 0 1.735278 0.000000 0.153946 16 8 0 2.830356 0.000000 -0.790847 17 1 0 0.843681 1.821312 -1.188827 18 1 0 0.698009 -2.169737 0.519123 19 1 0 0.843681 -1.821312 -1.188827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.412388 1.392229 0.000000 4 C 2.793201 2.438123 1.420649 0.000000 5 C 2.429658 2.819939 2.438123 1.392229 0.000000 6 C 1.395385 2.429658 2.793201 2.412388 1.402974 7 H 1.089454 2.158812 3.397808 3.882626 3.415665 8 H 2.165326 1.088362 2.158771 3.429103 3.908289 9 H 3.414800 3.908289 3.429103 2.158771 1.088362 10 H 2.157272 3.415665 3.882626 3.397808 2.158812 11 C 4.279950 3.754387 2.456673 1.491478 2.555632 12 C 3.817723 2.555632 1.491478 2.456673 3.754387 13 H 4.153498 2.817638 2.165325 3.294465 4.491785 14 O 5.474164 4.545037 3.357591 3.357591 4.545037 15 S 4.929337 3.940287 2.589492 2.589492 3.940287 16 O 6.050835 5.007500 3.676871 3.676871 5.007500 17 H 4.282357 2.991847 2.163087 3.139082 4.384419 18 H 4.827710 4.491785 3.294465 2.165325 2.817638 19 H 4.839571 4.384419 3.139082 2.163087 2.991847 6 7 8 9 10 6 C 0.000000 7 H 2.157272 0.000000 8 H 3.414800 2.486753 0.000000 9 H 2.165326 4.312580 4.996628 0.000000 10 H 1.089454 2.484557 4.312580 2.486753 0.000000 11 C 3.817723 5.368914 4.615100 2.810027 4.707514 12 C 4.279950 4.707514 2.810027 4.615100 5.368914 13 H 4.827710 4.898812 2.738495 5.402045 5.897459 14 O 5.474164 6.440376 4.995335 4.995335 6.440376 15 S 4.929337 5.949962 4.452243 4.452243 5.949962 16 O 6.050835 7.062674 5.421028 5.421028 7.062674 17 H 4.839571 5.091512 3.045749 5.241892 5.913865 18 H 4.153498 5.897459 5.402045 2.738495 4.898812 19 H 4.282357 5.913865 5.241892 3.045749 5.091512 11 12 13 14 15 11 C 0.000000 12 C 2.682388 0.000000 13 H 3.587398 1.108727 0.000000 14 O 2.639153 2.639153 2.755197 0.000000 15 S 1.781183 1.781183 2.432496 1.445593 0.000000 16 O 2.647112 2.647112 3.312202 2.490519 1.446316 17 H 3.316814 1.109201 1.749203 3.512078 2.432110 18 H 1.108727 3.587398 4.339473 2.755197 2.432496 19 H 1.109201 3.316814 4.343591 3.512078 2.432110 16 17 18 19 16 O 0.000000 17 H 2.724416 0.000000 18 H 3.312202 4.343591 0.000000 19 H 2.724416 3.642624 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178926 0.6844022 0.6083084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465847085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150770697 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094313 0.000009780 -0.000545423 2 6 -0.000085725 -0.000023689 -0.000084037 3 6 -0.000071017 0.000007919 0.000341695 4 6 -0.000071017 -0.000007919 0.000341692 5 6 -0.000085726 0.000023689 -0.000084040 6 6 -0.000094312 -0.000009780 -0.000545418 7 1 0.000001168 -0.000003475 -0.000077592 8 1 -0.000006841 -0.000002080 -0.000007528 9 1 -0.000006841 0.000002080 -0.000007529 10 1 0.000001168 0.000003475 -0.000077591 11 6 -0.000069863 -0.000046273 0.000657748 12 6 -0.000069862 0.000046274 0.000657749 13 1 -0.000012740 -0.000042840 0.000073819 14 8 0.001165722 -0.000000003 -0.000251302 15 16 0.000220767 0.000000005 0.000097534 16 8 -0.000682659 -0.000000001 -0.000752799 17 1 -0.000012584 0.000033077 0.000094600 18 1 -0.000012740 0.000042839 0.000073821 19 1 -0.000012583 -0.000033079 0.000094600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165722 RMS 0.000275507 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015175001 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85190 # 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 -3.140456 0.697709 -0.095269 2 6 0 -1.933028 1.409883 -0.151161 3 6 0 -0.730138 0.710262 -0.197191 4 6 0 -0.730138 -0.710262 -0.197191 5 6 0 -1.933028 -1.409883 -0.151161 6 6 0 -3.140456 -0.697709 -0.095269 7 1 0 -4.082850 1.242298 -0.048124 8 1 0 -1.938968 2.498234 -0.149798 9 1 0 -1.938968 -2.498234 -0.149798 10 1 0 -4.082850 -1.242298 -0.048124 11 6 0 0.620895 -1.341898 -0.201654 12 6 0 0.620895 1.341898 -0.201654 13 1 0 0.695412 2.164220 0.538429 14 8 0 2.049089 0.000000 1.565961 15 16 0 1.736479 0.000000 0.154530 16 8 0 2.821587 0.000000 -0.801775 17 1 0 0.841786 1.830827 -1.172558 18 1 0 0.695412 -2.164219 0.538429 19 1 0 0.841786 -1.830827 -1.172558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412504 1.392312 0.000000 4 C 2.793278 2.438048 1.420525 0.000000 5 C 2.429598 2.819766 2.438048 1.392312 0.000000 6 C 1.395418 2.429598 2.793278 2.412504 1.402924 7 H 1.089453 2.158804 3.397935 3.882704 3.415613 8 H 2.165280 1.088368 2.158786 3.428988 3.908121 9 H 3.414761 3.908121 3.428988 2.158786 1.088368 10 H 2.157303 3.415613 3.882704 3.397935 2.158804 11 C 4.280078 3.754647 2.456964 1.491400 2.555327 12 C 3.817598 2.555327 1.491400 2.456964 3.754647 13 H 4.155251 2.820152 2.165022 3.291804 4.489815 14 O 5.493438 4.559993 3.367088 3.367088 4.559993 15 S 4.932918 3.942905 2.590825 2.590825 3.942905 16 O 6.044162 5.001743 3.672158 3.672158 5.001743 17 H 4.278172 2.986644 2.162857 3.143155 4.386918 18 H 4.827638 4.489815 3.291804 2.165022 2.820152 19 H 4.838625 4.386918 3.143155 2.162857 2.986644 6 7 8 9 10 6 C 0.000000 7 H 2.157303 0.000000 8 H 3.414761 2.486754 0.000000 9 H 2.165280 4.312557 4.996467 0.000000 10 H 1.089453 2.484596 4.312557 2.486754 0.000000 11 C 3.817598 5.369064 4.615430 2.809394 4.707303 12 C 4.280078 4.707303 2.809394 4.615430 5.369064 13 H 4.827638 4.901609 2.743206 5.399267 5.897474 14 O 5.493438 6.461366 5.008952 5.008952 6.461366 15 S 4.932918 5.953903 4.454514 4.454514 5.953903 16 O 6.044162 7.055674 5.415637 5.415637 7.055674 17 H 4.838625 5.085544 3.037114 5.245893 5.912739 18 H 4.155251 5.897474 5.399267 2.743206 4.901609 19 H 4.278172 5.912739 5.245893 3.037114 5.085544 11 12 13 14 15 11 C 0.000000 12 C 2.683796 0.000000 13 H 3.584151 1.108823 0.000000 14 O 2.639108 2.639108 2.751747 0.000000 15 S 1.781035 1.781035 2.432086 1.445636 0.000000 16 O 2.646485 2.646485 3.316717 2.490567 1.446367 17 H 3.325302 1.109279 1.749301 3.508418 2.431783 18 H 1.108823 3.584151 4.328439 2.751747 2.432086 19 H 1.109279 3.325302 4.348483 3.508418 2.431783 16 17 18 19 16 O 0.000000 17 H 2.721952 0.000000 18 H 3.316717 4.348483 0.000000 19 H 2.721952 3.661655 1.749301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188080 0.6836258 0.6075554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018488433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290707509 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081589 0.000009657 -0.000515480 2 6 -0.000077430 -0.000023199 -0.000080199 3 6 -0.000066809 0.000008299 0.000322217 4 6 -0.000066809 -0.000008298 0.000322222 5 6 -0.000077429 0.000023199 -0.000080196 6 6 -0.000081590 -0.000009657 -0.000515486 7 1 0.000002475 -0.000003452 -0.000073225 8 1 -0.000006166 -0.000002041 -0.000007170 9 1 -0.000006166 0.000002041 -0.000007169 10 1 0.000002475 0.000003452 -0.000073226 11 6 -0.000065132 -0.000042957 0.000625111 12 6 -0.000065133 0.000042957 0.000625111 13 1 -0.000012106 -0.000042308 0.000068900 14 8 0.001096691 0.000000002 -0.000253253 15 16 0.000203218 -0.000000004 0.000092408 16 8 -0.000662363 0.000000001 -0.000702656 17 1 -0.000012016 0.000030363 0.000091596 18 1 -0.000012105 0.000042307 0.000068898 19 1 -0.000012017 -0.000030361 0.000091596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096691 RMS 0.000260690 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016174174 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09621 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142211 0.697725 -0.105224 2 6 0 -1.934422 1.409800 -0.152727 3 6 0 -0.731152 0.710202 -0.190966 4 6 0 -0.731152 -0.710202 -0.190966 5 6 0 -1.934422 -1.409800 -0.152727 6 6 0 -3.142211 -0.697725 -0.105224 7 1 0 -4.084915 1.242316 -0.064822 8 1 0 -1.940316 2.498156 -0.151467 9 1 0 -1.940316 -2.498156 -0.151467 10 1 0 -4.084915 -1.242317 -0.064822 11 6 0 0.619458 -1.342577 -0.189535 12 6 0 0.619458 1.342577 -0.189535 13 1 0 0.692815 2.158561 0.557782 14 8 0 2.065165 0.000000 1.563198 15 16 0 1.737621 0.000000 0.155111 16 8 0 2.812623 0.000000 -0.812608 17 1 0 0.839926 1.840335 -1.156125 18 1 0 0.692815 -2.158561 0.557782 19 1 0 0.839926 -1.840335 -1.156125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412616 1.392393 0.000000 4 C 2.793352 2.437977 1.420405 0.000000 5 C 2.429541 2.819600 2.437977 1.392393 0.000000 6 C 1.395449 2.429541 2.793352 2.412616 1.402876 7 H 1.089451 2.158796 3.398057 3.882779 3.415563 8 H 2.165235 1.088373 2.158800 3.428878 3.907961 9 H 3.414725 3.907961 3.428878 2.158800 1.088373 10 H 2.157333 3.415563 3.882779 3.398057 2.158796 11 C 4.280198 3.754895 2.457245 1.491324 2.555030 12 C 3.817473 2.555030 1.491324 2.457245 3.754895 13 H 4.157048 2.822737 2.164728 3.289089 4.487805 14 O 5.512460 4.574782 3.376517 3.376517 4.574782 15 S 4.936330 3.945402 2.592102 2.592102 3.945402 16 O 6.037157 4.995740 3.667311 3.667311 4.995740 17 H 4.274034 2.981472 2.162641 3.147230 4.389441 18 H 4.827564 4.487805 3.289089 2.164728 2.822737 19 H 4.837722 4.389441 3.147230 2.162641 2.981472 6 7 8 9 10 6 C 0.000000 7 H 2.157333 0.000000 8 H 3.414725 2.486755 0.000000 9 H 2.165235 4.312534 4.996313 0.000000 10 H 1.089451 2.484633 4.312534 2.486755 0.000000 11 C 3.817473 5.369205 4.615747 2.808782 4.707094 12 C 4.280198 4.707094 2.808782 4.615747 5.369205 13 H 4.827563 4.904472 2.748043 5.396427 5.897483 14 O 5.512460 6.482074 5.022423 5.022423 6.482074 15 S 4.936330 5.957655 4.456680 4.456680 5.957655 16 O 6.037157 7.048303 5.410021 5.410021 7.048303 17 H 4.837722 5.079629 3.028500 5.249914 5.911662 18 H 4.157048 5.897483 5.396427 2.748043 4.904472 19 H 4.274034 5.911662 5.249913 3.028500 5.079629 11 12 13 14 15 11 C 0.000000 12 C 2.685154 0.000000 13 H 3.580758 1.108915 0.000000 14 O 2.639063 2.639063 2.748379 0.000000 15 S 1.780894 1.780894 2.431696 1.445681 0.000000 16 O 2.645885 2.645885 3.321286 2.490613 1.446413 17 H 3.333742 1.109354 1.749396 3.504677 2.431467 18 H 1.108915 3.580758 4.317121 2.748379 2.431696 19 H 1.109354 3.333742 4.353193 3.504677 2.431467 16 17 18 19 16 O 0.000000 17 H 2.719627 0.000000 18 H 3.321286 4.353193 0.000000 19 H 2.719627 3.680670 1.749396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196698 0.6828868 0.6068386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592261598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423035338 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069752 0.000009533 -0.000486175 2 6 -0.000069608 -0.000022731 -0.000076327 3 6 -0.000062744 0.000008669 0.000303267 4 6 -0.000062744 -0.000008669 0.000303262 5 6 -0.000069608 0.000022732 -0.000076330 6 6 -0.000069752 -0.000009533 -0.000486169 7 1 0.000003682 -0.000003430 -0.000068961 8 1 -0.000005531 -0.000002004 -0.000006809 9 1 -0.000005531 0.000002004 -0.000006810 10 1 0.000003683 0.000003430 -0.000068959 11 6 -0.000060520 -0.000039764 0.000592766 12 6 -0.000060520 0.000039764 0.000592767 13 1 -0.000011474 -0.000041717 0.000064019 14 8 0.001029226 -0.000000003 -0.000254147 15 16 0.000186732 0.000000004 0.000087358 16 8 -0.000641108 -0.000000001 -0.000653898 17 1 -0.000011479 0.000027669 0.000088563 18 1 -0.000011474 0.000041718 0.000064021 19 1 -0.000011478 -0.000027671 0.000088563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029226 RMS 0.000246176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017268563 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34051 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143833 0.697740 -0.115164 2 6 0 -1.935743 1.409720 -0.154303 3 6 0 -0.732147 0.710145 -0.184763 4 6 0 -0.732147 -0.710145 -0.184763 5 6 0 -1.935742 -1.409720 -0.154303 6 6 0 -3.143833 -0.697740 -0.115164 7 1 0 -4.086799 1.242334 -0.081481 8 1 0 -1.941591 2.498082 -0.153145 9 1 0 -1.941591 -2.498082 -0.153145 10 1 0 -4.086799 -1.242334 -0.081481 11 6 0 0.618031 -1.343230 -0.177371 12 6 0 0.618031 1.343230 -0.177371 13 1 0 0.690219 2.152760 0.577176 14 8 0 2.081160 0.000000 1.560273 15 16 0 1.738704 0.000000 0.155691 16 8 0 2.803468 0.000000 -0.823345 17 1 0 0.838101 1.849830 -1.139530 18 1 0 0.690219 -2.152760 0.577176 19 1 0 0.838101 -1.849830 -1.139530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412722 1.392472 0.000000 4 C 2.793423 2.437909 1.420289 0.000000 5 C 2.429486 2.819441 2.437909 1.392472 0.000000 6 C 1.395480 2.429486 2.793423 2.412722 1.402829 7 H 1.089450 2.158787 3.398173 3.882851 3.415514 8 H 2.165193 1.088378 2.158814 3.428772 3.907807 9 H 3.414690 3.907807 3.428772 2.158814 1.088378 10 H 2.157361 3.415514 3.882851 3.398173 2.158787 11 C 4.280309 3.755133 2.457515 1.491251 2.554743 12 C 3.817348 2.554743 1.491251 2.457515 3.755133 13 H 4.158891 2.825393 2.164443 3.286320 4.485756 14 O 5.531227 4.589399 3.385875 3.385875 4.589399 15 S 4.939572 3.947780 2.593321 2.593321 3.947780 16 O 6.029821 4.989493 3.662330 3.662330 4.989493 17 H 4.269945 2.976336 2.162438 3.151306 4.391987 18 H 4.827488 4.485756 3.286320 2.164443 2.825393 19 H 4.836862 4.391987 3.151306 2.162438 2.976336 6 7 8 9 10 6 C 0.000000 7 H 2.157361 0.000000 8 H 3.414690 2.486756 0.000000 9 H 2.165193 4.312513 4.996165 0.000000 10 H 1.089450 2.484668 4.312513 2.486756 0.000000 11 C 3.817348 5.369334 4.616051 2.808191 4.706888 12 C 4.280309 4.706888 2.808191 4.616051 5.369334 13 H 4.827488 4.907403 2.753006 5.393527 5.897490 14 O 5.531227 6.502496 5.035746 5.035746 6.502496 15 S 4.939572 5.961218 4.458740 4.458740 5.961218 16 O 6.029821 7.040563 5.404180 5.404180 7.040563 17 H 4.836862 5.073771 3.019913 5.253949 5.910633 18 H 4.158891 5.897490 5.393527 2.753006 4.907403 19 H 4.269945 5.910633 5.253949 3.019913 5.073771 11 12 13 14 15 11 C 0.000000 12 C 2.686459 0.000000 13 H 3.577219 1.109005 0.000000 14 O 2.639018 2.639018 2.745100 0.000000 15 S 1.780760 1.780760 2.431326 1.445727 0.000000 16 O 2.645314 2.645314 3.325907 2.490656 1.446456 17 H 3.342127 1.109425 1.749489 3.500857 2.431163 18 H 1.109005 3.577219 4.305521 2.745100 2.431326 19 H 1.109425 3.342127 4.357715 3.500857 2.431163 16 17 18 19 16 O 0.000000 17 H 2.717446 0.000000 18 H 3.325907 4.357715 0.000000 19 H 2.717446 3.699660 1.749489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204793 0.6821850 0.6061577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187157772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547896338 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058783 0.000009389 -0.000457461 2 6 -0.000062230 -0.000022287 -0.000072440 3 6 -0.000058833 0.000009050 0.000284802 4 6 -0.000058833 -0.000009050 0.000284811 5 6 -0.000062229 0.000022287 -0.000072435 6 6 -0.000058784 -0.000009389 -0.000457469 7 1 0.000004795 -0.000003408 -0.000064791 8 1 -0.000004936 -0.000001969 -0.000006451 9 1 -0.000004935 0.000001969 -0.000006449 10 1 0.000004795 0.000003409 -0.000064793 11 6 -0.000056023 -0.000036692 0.000560714 12 6 -0.000056023 0.000036691 0.000560712 13 1 -0.000010849 -0.000041070 0.000059186 14 8 0.000963300 0.000000003 -0.000254011 15 16 0.000171275 -0.000000005 0.000082382 16 8 -0.000618928 0.000000001 -0.000606493 17 1 -0.000010965 0.000025006 0.000085503 18 1 -0.000010847 0.000041068 0.000059183 19 1 -0.000010967 -0.000025003 0.000085501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963300 RMS 0.000231955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018479678 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58481 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145321 0.697755 -0.125090 2 6 0 -1.936988 1.409645 -0.155890 3 6 0 -0.733122 0.710089 -0.178579 4 6 0 -0.733122 -0.710090 -0.178579 5 6 0 -1.936988 -1.409645 -0.155890 6 6 0 -3.145321 -0.697755 -0.125090 7 1 0 -4.088500 1.242351 -0.098104 8 1 0 -1.942793 2.498012 -0.154832 9 1 0 -1.942793 -2.498012 -0.154832 10 1 0 -4.088500 -1.242351 -0.098104 11 6 0 0.616613 -1.343855 -0.165164 12 6 0 0.616613 1.343855 -0.165164 13 1 0 0.687625 2.146818 0.596604 14 8 0 2.097072 0.000000 1.557185 15 16 0 1.739728 0.000000 0.156268 16 8 0 2.794120 0.000000 -0.833984 17 1 0 0.836309 1.859307 -1.122774 18 1 0 0.687626 -2.146818 0.596604 19 1 0 0.836309 -1.859307 -1.122774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392547 0.000000 4 C 2.793491 2.437844 1.420179 0.000000 5 C 2.429434 2.819289 2.437844 1.392547 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 1.089449 2.158779 3.398285 3.882919 3.415468 8 H 2.165152 1.088383 2.158827 3.428670 3.907661 9 H 3.414657 3.907661 3.428670 2.158827 1.088383 10 H 2.157388 3.415468 3.882919 3.398285 2.158779 11 C 4.280412 3.755360 2.457774 1.491182 2.554465 12 C 3.817224 2.554465 1.491182 2.457774 3.755360 13 H 4.160782 2.828121 2.164168 3.283497 4.483667 14 O 5.549738 4.603842 3.395158 3.395158 4.603842 15 S 4.942644 3.950036 2.594482 2.594482 3.950036 16 O 6.022156 4.983001 3.657215 3.657215 4.983001 17 H 4.265906 2.971235 2.162249 3.155379 4.394552 18 H 4.827414 4.483667 3.283497 2.164168 2.828121 19 H 4.836044 4.394552 3.155379 2.162249 2.971235 6 7 8 9 10 6 C 0.000000 7 H 2.157388 0.000000 8 H 3.414657 2.486757 0.000000 9 H 2.165152 4.312492 4.996024 0.000000 10 H 1.089449 2.484702 4.312492 2.486757 0.000000 11 C 3.817224 5.369455 4.616341 2.807622 4.706685 12 C 4.280412 4.706685 2.807622 4.616341 5.369455 13 H 4.827413 4.910403 2.758096 5.390566 5.897496 14 O 5.549738 6.522631 5.048917 5.048917 6.522631 15 S 4.942644 5.964594 4.460696 4.460696 5.964594 16 O 6.022156 7.032455 5.398116 5.398116 7.032455 17 H 4.836044 5.067971 3.011356 5.257998 5.909651 18 H 4.160782 5.897496 5.390566 2.758096 4.910403 19 H 4.265906 5.909651 5.257998 3.011356 5.067971 11 12 13 14 15 11 C 0.000000 12 C 2.687710 0.000000 13 H 3.573532 1.109091 0.000000 14 O 2.638975 2.638975 2.741912 0.000000 15 S 1.780632 1.780632 2.430976 1.445774 0.000000 16 O 2.644770 2.644770 3.330575 2.490696 1.446494 17 H 3.350452 1.109493 1.749580 3.496959 2.430872 18 H 1.109091 3.573532 4.293637 2.741912 2.430976 19 H 1.109493 3.350452 4.362041 3.496959 2.430872 16 17 18 19 16 O 0.000000 17 H 2.715409 0.000000 18 H 3.330575 4.362041 0.000000 19 H 2.715409 3.718614 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212380 0.6815202 0.6055128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803170160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665427120 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048617 0.000009299 -0.000429351 2 6 -0.000055361 -0.000021866 -0.000068521 3 6 -0.000055042 0.000009367 0.000266829 4 6 -0.000055042 -0.000009365 0.000266816 5 6 -0.000055362 0.000021866 -0.000068530 6 6 -0.000048617 -0.000009299 -0.000429342 7 1 0.000005815 -0.000003388 -0.000060716 8 1 -0.000004380 -0.000001935 -0.000006088 9 1 -0.000004380 0.000001935 -0.000006092 10 1 0.000005815 0.000003388 -0.000060715 11 6 -0.000051649 -0.000033765 0.000528943 12 6 -0.000051649 0.000033766 0.000528946 13 1 -0.000010224 -0.000040359 0.000054393 14 8 0.000898888 -0.000000004 -0.000252835 15 16 0.000156819 0.000000006 0.000077492 16 8 -0.000595834 0.000000000 -0.000560444 17 1 -0.000010479 0.000022363 0.000082407 18 1 -0.000010226 0.000040362 0.000054398 19 1 -0.000010477 -0.000022369 0.000082410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898888 RMS 0.000218016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019806559 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82912 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146677 0.697769 -0.135001 2 6 0 -1.938160 1.409572 -0.157485 3 6 0 -0.734078 0.710037 -0.172414 4 6 0 -0.734078 -0.710037 -0.172414 5 6 0 -1.938160 -1.409572 -0.157486 6 6 0 -3.146677 -0.697769 -0.135001 7 1 0 -4.090020 1.242366 -0.114690 8 1 0 -1.943921 2.497945 -0.156526 9 1 0 -1.943921 -2.497945 -0.156526 10 1 0 -4.090020 -1.242367 -0.114690 11 6 0 0.615205 -1.344452 -0.152916 12 6 0 0.615205 1.344452 -0.152916 13 1 0 0.685036 2.140735 0.616059 14 8 0 2.112898 0.000000 1.553933 15 16 0 1.740693 0.000000 0.156843 16 8 0 2.784584 0.000000 -0.844523 17 1 0 0.834550 1.868760 -1.105861 18 1 0 0.685036 -2.140735 0.616059 19 1 0 0.834550 -1.868760 -1.105861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412920 1.392619 0.000000 4 C 2.793555 2.437782 1.420074 0.000000 5 C 2.429384 2.819145 2.437782 1.392619 0.000000 6 C 1.395539 2.429384 2.793555 2.412920 1.402741 7 H 1.089448 2.158771 3.398391 3.882984 3.415423 8 H 2.165113 1.088388 2.158839 3.428574 3.907522 9 H 3.414626 3.907522 3.428574 2.158839 1.088388 10 H 2.157415 3.415423 3.882984 3.398391 2.158771 11 C 4.280507 3.755575 2.458021 1.491116 2.554199 12 C 3.817103 2.554199 1.491116 2.458021 3.755575 13 H 4.162723 2.830923 2.163902 3.280621 4.481541 14 O 5.567989 4.618107 3.404364 3.404364 4.618107 15 S 4.945547 3.952171 2.595583 2.595583 3.952171 16 O 6.014163 4.976266 3.651967 3.651967 4.976266 17 H 4.261919 2.966174 2.162072 3.159448 4.397135 18 H 4.827341 4.481541 3.280621 2.163902 2.830923 19 H 4.835267 4.397135 3.159448 2.162072 2.966174 6 7 8 9 10 6 C 0.000000 7 H 2.157415 0.000000 8 H 3.414626 2.486759 0.000000 9 H 2.165113 4.312473 4.995889 0.000000 10 H 1.089448 2.484733 4.312473 2.486759 0.000000 11 C 3.817103 5.369566 4.616617 2.807078 4.706488 12 C 4.280507 4.706488 2.807078 4.616617 5.369566 13 H 4.827341 4.913474 2.763313 5.387546 5.897503 14 O 5.567989 6.542474 5.061934 5.061934 6.542474 15 S 4.945547 5.967782 4.462545 4.462545 5.967783 16 O 6.014163 7.023981 5.391829 5.391829 7.023981 17 H 4.835267 5.062231 3.002834 5.262057 5.908716 18 H 4.162723 5.897502 5.387546 2.763313 4.913474 19 H 4.261919 5.908716 5.262057 3.002833 5.062231 11 12 13 14 15 11 C 0.000000 12 C 2.688904 0.000000 13 H 3.569696 1.109174 0.000000 14 O 2.638933 2.638933 2.738822 0.000000 15 S 1.780512 1.780512 2.430646 1.445821 0.000000 16 O 2.644253 2.644253 3.335288 2.490734 1.446527 17 H 3.358712 1.109556 1.749667 3.492985 2.430593 18 H 1.109174 3.569696 4.281471 2.738822 2.430646 19 H 1.109556 3.358712 4.366167 3.492985 2.430593 16 17 18 19 16 O 0.000000 17 H 2.713521 0.000000 18 H 3.335289 4.366167 0.000000 19 H 2.713521 3.737520 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219472 0.6808925 0.6049037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440279581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775758541 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039260 0.000009195 -0.000401781 2 6 -0.000048930 -0.000021463 -0.000064609 3 6 -0.000051399 0.000009679 0.000249283 4 6 -0.000051399 -0.000009680 0.000249296 5 6 -0.000048928 0.000021463 -0.000064597 6 6 -0.000039261 -0.000009194 -0.000401788 7 1 0.000006746 -0.000003369 -0.000056728 8 1 -0.000003860 -0.000001903 -0.000005735 9 1 -0.000003860 0.000001903 -0.000005729 10 1 0.000006746 0.000003370 -0.000056729 11 6 -0.000047388 -0.000030976 0.000497461 12 6 -0.000047388 0.000030974 0.000497459 13 1 -0.000009608 -0.000039595 0.000049660 14 8 0.000835959 0.000000003 -0.000250660 15 16 0.000143325 -0.000000006 0.000072676 16 8 -0.000571860 0.000000001 -0.000515698 17 1 -0.000010012 0.000019763 0.000079286 18 1 -0.000009606 0.000039592 0.000049651 19 1 -0.000010015 -0.000019755 0.000079283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835959 RMS 0.000204347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021279616 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07342 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147899 0.697783 -0.144897 2 6 0 -1.939256 1.409504 -0.159090 3 6 0 -0.735013 0.709987 -0.166266 4 6 0 -0.735013 -0.709987 -0.166266 5 6 0 -1.939256 -1.409504 -0.159090 6 6 0 -3.147899 -0.697783 -0.144897 7 1 0 -4.091361 1.242381 -0.131241 8 1 0 -1.944975 2.497881 -0.158227 9 1 0 -1.944975 -2.497881 -0.158226 10 1 0 -4.091361 -1.242381 -0.131241 11 6 0 0.613808 -1.345019 -0.140630 12 6 0 0.613808 1.345019 -0.140629 13 1 0 0.682452 2.134511 0.635536 14 8 0 2.128635 0.000000 1.550518 15 16 0 1.741600 0.000000 0.157415 16 8 0 2.774859 0.000000 -0.854960 17 1 0 0.832822 1.878185 -1.088793 18 1 0 0.682452 -2.134512 0.635536 19 1 0 0.832822 -1.878185 -1.088794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413012 1.392687 0.000000 4 C 2.793616 2.437723 1.419974 0.000000 5 C 2.429337 2.819008 2.437723 1.392687 0.000000 6 C 1.395566 2.429337 2.793616 2.413012 1.402699 7 H 1.089447 2.158764 3.398491 3.883045 3.415381 8 H 2.165077 1.088392 2.158851 3.428482 3.907390 9 H 3.414597 3.907390 3.428482 2.158851 1.088392 10 H 2.157440 3.415381 3.883045 3.398491 2.158764 11 C 4.280595 3.755779 2.458256 1.491053 2.553945 12 C 3.816984 2.553945 1.491053 2.458256 3.755779 13 H 4.164715 2.833799 2.163646 3.277692 4.479378 14 O 5.585978 4.632192 3.413490 3.413489 4.632192 15 S 4.948282 3.954185 2.596625 2.596625 3.954185 16 O 6.005843 4.969287 3.646585 3.646585 4.969287 17 H 4.257984 2.961153 2.161909 3.163510 4.399735 18 H 4.827272 4.479379 3.277692 2.163646 2.833799 19 H 4.834531 4.399735 3.163510 2.161909 2.961153 6 7 8 9 10 6 C 0.000000 7 H 2.157440 0.000000 8 H 3.414597 2.486761 0.000000 9 H 2.165077 4.312455 4.995762 0.000000 10 H 1.089447 2.484763 4.312455 2.486761 0.000000 11 C 3.816984 5.369669 4.616878 2.806558 4.706297 12 C 4.280595 4.706297 2.806558 4.616878 5.369669 13 H 4.827272 4.916618 2.768658 5.384468 5.897511 14 O 5.585978 6.562025 5.074793 5.074792 6.562025 15 S 4.948282 5.970784 4.464289 4.464289 5.970784 16 O 6.005843 7.015144 5.385320 5.385320 7.015144 17 H 4.834531 5.056553 2.994350 5.266125 5.907827 18 H 4.164715 5.897511 5.384468 2.768658 4.916618 19 H 4.257984 5.907827 5.266124 2.994351 5.056553 11 12 13 14 15 11 C 0.000000 12 C 2.690039 0.000000 13 H 3.565709 1.109253 0.000000 14 O 2.638894 2.638894 2.735832 0.000000 15 S 1.780399 1.780399 2.430336 1.445868 0.000000 16 O 2.643764 2.643764 3.340043 2.490769 1.446557 17 H 3.366902 1.109616 1.749750 3.488936 2.430327 18 H 1.109253 3.565709 4.269023 2.735832 2.430336 19 H 1.109616 3.366902 4.370087 3.488936 2.430327 16 17 18 19 16 O 0.000000 17 H 2.711782 0.000000 18 H 3.340043 4.370087 0.000000 19 H 2.711782 3.756370 1.749750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226082 0.6803016 0.6043304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098474002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879015470 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030693 0.000009079 -0.000374763 2 6 -0.000042916 -0.000021087 -0.000060654 3 6 -0.000047910 0.000009997 0.000232179 4 6 -0.000047910 -0.000009995 0.000232173 5 6 -0.000042918 0.000021088 -0.000060669 6 6 -0.000030693 -0.000009080 -0.000374764 7 1 0.000007593 -0.000003350 -0.000052824 8 1 -0.000003377 -0.000001873 -0.000005370 9 1 -0.000003377 0.000001873 -0.000005378 10 1 0.000007592 0.000003350 -0.000052826 11 6 -0.000043237 -0.000028315 0.000466247 12 6 -0.000043236 0.000028318 0.000466247 13 1 -0.000008995 -0.000038766 0.000044960 14 8 0.000774476 0.000000000 -0.000247498 15 16 0.000130778 0.000000006 0.000067939 16 8 -0.000547039 -0.000000004 -0.000472229 17 1 -0.000009572 0.000017182 0.000076131 18 1 -0.000008997 0.000038769 0.000044969 19 1 -0.000009569 -0.000017191 0.000076133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774476 RMS 0.000190936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022926086 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31772 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148989 0.697796 -0.154779 2 6 0 -1.940277 1.409440 -0.160701 3 6 0 -0.735927 0.709940 -0.160135 4 6 0 -0.735927 -0.709940 -0.160135 5 6 0 -1.940277 -1.409440 -0.160701 6 6 0 -3.148989 -0.697796 -0.154780 7 1 0 -4.092521 1.242395 -0.147757 8 1 0 -1.945955 2.497821 -0.159933 9 1 0 -1.945955 -2.497821 -0.159934 10 1 0 -4.092521 -1.242395 -0.147758 11 6 0 0.612421 -1.345557 -0.128306 12 6 0 0.612421 1.345557 -0.128307 13 1 0 0.679875 2.128148 0.655028 14 8 0 2.144281 0.000000 1.546941 15 16 0 1.742447 0.000000 0.157984 16 8 0 2.764947 0.000000 -0.865293 17 1 0 0.831125 1.887576 -1.071575 18 1 0 0.679875 -2.128148 0.655028 19 1 0 0.831126 -1.887576 -1.071574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392752 0.000000 4 C 2.793674 2.437669 1.419879 0.000000 5 C 2.429293 2.818880 2.437669 1.392752 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 1.089446 2.158756 3.398586 3.883103 3.415341 8 H 2.165042 1.088397 2.158863 3.428396 3.907265 9 H 3.414570 3.907265 3.428396 2.158863 1.088397 10 H 2.157463 3.415341 3.883103 3.398586 2.158756 11 C 4.280676 3.755971 2.458479 1.490994 2.553702 12 C 3.816870 2.553702 1.490994 2.458479 3.755971 13 H 4.166760 2.836750 2.163400 3.274710 4.477180 14 O 5.603702 4.646093 3.422532 3.422532 4.646093 15 S 4.950847 3.956076 2.597606 2.597606 3.956076 16 O 5.997198 4.962066 3.641069 3.641069 4.962066 17 H 4.254103 2.956176 2.161759 3.167564 4.402349 18 H 4.827209 4.477179 3.274710 2.163400 2.836750 19 H 4.833836 4.402349 3.167564 2.161759 2.956176 6 7 8 9 10 6 C 0.000000 7 H 2.157463 0.000000 8 H 3.414570 2.486763 0.000000 9 H 2.165042 4.312437 4.995643 0.000000 10 H 1.089446 2.484791 4.312437 2.486763 0.000000 11 C 3.816870 5.369763 4.617125 2.806065 4.706113 12 C 4.280676 4.706113 2.806065 4.617125 5.369763 13 H 4.827209 4.919836 2.774131 5.381332 5.897524 14 O 5.603702 6.581281 5.087490 5.087491 6.581281 15 S 4.950847 5.973599 4.465926 4.465926 5.973599 16 O 5.997198 7.005946 5.378591 5.378591 7.005946 17 H 4.833836 5.050940 2.985911 5.270197 5.906984 18 H 4.166760 5.897524 5.381332 2.774131 4.919836 19 H 4.254104 5.906984 5.270197 2.985911 5.050940 11 12 13 14 15 11 C 0.000000 12 C 2.691113 0.000000 13 H 3.561571 1.109329 0.000000 14 O 2.638858 2.638858 2.732949 0.000000 15 S 1.780294 1.780294 2.430047 1.445916 0.000000 16 O 2.643301 2.643301 3.344834 2.490802 1.446582 17 H 3.375016 1.109672 1.749831 3.484816 2.430075 18 H 1.109329 3.561571 4.256296 2.732948 2.430047 19 H 1.109672 3.375016 4.373794 3.484816 2.430075 16 17 18 19 16 O 0.000000 17 H 2.710195 0.000000 18 H 3.344834 4.373793 0.000000 19 H 2.710196 3.775152 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232223 0.6797476 0.6037927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777751215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975316583 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022838 0.000009036 -0.000348254 2 6 -0.000037416 -0.000020735 -0.000056729 3 6 -0.000044526 0.000010232 0.000215469 4 6 -0.000044527 -0.000010235 0.000215465 5 6 -0.000037414 0.000020734 -0.000056717 6 6 -0.000022838 -0.000009035 -0.000348245 7 1 0.000008355 -0.000003333 -0.000049005 8 1 -0.000002931 -0.000001845 -0.000005022 9 1 -0.000002931 0.000001845 -0.000005014 10 1 0.000008356 0.000003334 -0.000049001 11 6 -0.000039194 -0.000025814 0.000435299 12 6 -0.000039195 0.000025810 0.000435301 13 1 -0.000008391 -0.000037883 0.000040330 14 8 0.000714410 -0.000000004 -0.000243361 15 16 0.000119104 -0.000000005 0.000063316 16 8 -0.000521340 0.000000006 -0.000430045 17 1 -0.000009146 0.000014654 0.000072948 18 1 -0.000008389 0.000037881 0.000040321 19 1 -0.000009149 -0.000014644 0.000072947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714410 RMS 0.000177771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024776330 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56203 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149946 0.697809 -0.164647 2 6 0 -1.941222 1.409379 -0.162319 3 6 0 -0.736821 0.709895 -0.154020 4 6 0 -0.736821 -0.709895 -0.154020 5 6 0 -1.941222 -1.409379 -0.162319 6 6 0 -3.149946 -0.697809 -0.164647 7 1 0 -4.093503 1.242408 -0.164241 8 1 0 -1.946861 2.497765 -0.161645 9 1 0 -1.946861 -2.497765 -0.161644 10 1 0 -4.093503 -1.242408 -0.164240 11 6 0 0.611044 -1.346063 -0.115949 12 6 0 0.611044 1.346063 -0.115949 13 1 0 0.677306 2.121645 0.674528 14 8 0 2.159833 0.000000 1.543200 15 16 0 1.743236 0.000000 0.158549 16 8 0 2.754850 0.000000 -0.875520 17 1 0 0.829459 1.896928 -1.054207 18 1 0 0.677306 -2.121645 0.674528 19 1 0 0.829459 -1.896928 -1.054207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413179 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818759 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413179 1.402622 7 H 1.089445 2.158749 3.398675 3.883157 3.415303 8 H 2.165009 1.088400 2.158873 3.428314 3.907148 9 H 3.414545 3.907148 3.428314 2.158873 1.088400 10 H 2.157485 3.415303 3.883157 3.398675 2.158749 11 C 4.280751 3.756152 2.458689 1.490939 2.553473 12 C 3.816759 2.553473 1.490939 2.458689 3.756152 13 H 4.168859 2.839776 2.163165 3.271676 4.474946 14 O 5.621159 4.659807 3.431488 3.431488 4.659807 15 S 4.953243 3.957846 2.598525 2.598525 3.957846 16 O 5.988229 4.954604 3.635420 3.635420 4.954604 17 H 4.250278 2.951244 2.161623 3.171608 4.404975 18 H 4.827152 4.474946 3.271677 2.163165 2.839776 19 H 4.833180 4.404975 3.171607 2.161623 2.951244 6 7 8 9 10 6 C 0.000000 7 H 2.157485 0.000000 8 H 3.414545 2.486765 0.000000 9 H 2.165009 4.312421 4.995530 0.000000 10 H 1.089445 2.484816 4.312421 2.486765 0.000000 11 C 3.816759 5.369849 4.617356 2.805599 4.705937 12 C 4.280751 4.705937 2.805599 4.617356 5.369849 13 H 4.827152 4.923130 2.779731 5.378140 5.897543 14 O 5.621159 6.600238 5.100026 5.100025 6.600238 15 S 4.953243 5.976228 4.467457 4.467457 5.976228 16 O 5.988229 6.996387 5.371641 5.371641 6.996387 17 H 4.833181 5.045393 2.977519 5.274272 5.906186 18 H 4.168859 5.897543 5.378140 2.779731 4.923130 19 H 4.250278 5.906185 5.274272 2.977520 5.045393 11 12 13 14 15 11 C 0.000000 12 C 2.692126 0.000000 13 H 3.557280 1.109402 0.000000 14 O 2.638827 2.638827 2.730175 0.000000 15 S 1.780195 1.780195 2.429777 1.445963 0.000000 16 O 2.642865 2.642865 3.349659 2.490833 1.446604 17 H 3.383049 1.109723 1.749907 3.480625 2.429836 18 H 1.109402 3.557280 4.243290 2.730175 2.429777 19 H 1.109723 3.383049 4.377283 3.480626 2.429836 16 17 18 19 16 O 0.000000 17 H 2.708763 0.000000 18 H 3.349659 4.377283 0.000000 19 H 2.708763 3.793856 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237905 0.6792302 0.6032905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478075303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064774168 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015737 0.000008962 -0.000322213 2 6 -0.000032295 -0.000020403 -0.000052777 3 6 -0.000041308 0.000010491 0.000199130 4 6 -0.000041307 -0.000010488 0.000199139 5 6 -0.000032298 0.000020404 -0.000052783 6 6 -0.000015736 -0.000008963 -0.000322227 7 1 0.000009040 -0.000003318 -0.000045255 8 1 -0.000002518 -0.000001819 -0.000004661 9 1 -0.000002518 0.000001818 -0.000004669 10 1 0.000009039 0.000003316 -0.000045261 11 6 -0.000035244 -0.000023437 0.000404606 12 6 -0.000035244 0.000023442 0.000404606 13 1 -0.000007792 -0.000036937 0.000035733 14 8 0.000655702 0.000000004 -0.000238328 15 16 0.000108354 0.000000004 0.000058798 16 8 -0.000494854 -0.000000005 -0.000389043 17 1 -0.000008746 0.000012145 0.000069732 18 1 -0.000007793 0.000036940 0.000035742 19 1 -0.000008744 -0.000012155 0.000069732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655702 RMS 0.000164841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026884129 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80633 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150770 0.697821 -0.174501 2 6 0 -1.942092 1.409323 -0.163943 3 6 0 -0.737693 0.709853 -0.147919 4 6 0 -0.737693 -0.709854 -0.147919 5 6 0 -1.942092 -1.409323 -0.163943 6 6 0 -3.150770 -0.697821 -0.174501 7 1 0 -4.094307 1.242420 -0.180691 8 1 0 -1.947692 2.497712 -0.163360 9 1 0 -1.947692 -2.497712 -0.163360 10 1 0 -4.094307 -1.242420 -0.180691 11 6 0 0.609679 -1.346537 -0.103559 12 6 0 0.609679 1.346537 -0.103559 13 1 0 0.674748 2.115004 0.694030 14 8 0 2.175288 0.000000 1.539296 15 16 0 1.743966 0.000000 0.159112 16 8 0 2.744569 0.000000 -0.885639 17 1 0 0.827821 1.906236 -1.036695 18 1 0 0.674748 -2.115004 0.694031 19 1 0 0.827821 -1.906236 -1.036695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392872 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429212 2.818646 2.437569 1.392872 0.000000 6 C 1.395641 2.429212 2.793778 2.413254 1.402587 7 H 1.089444 2.158742 3.398758 3.883208 3.415267 8 H 2.164979 1.088404 2.158883 3.428238 3.907039 9 H 3.414521 3.907039 3.428238 2.158883 1.088404 10 H 2.157506 3.415267 3.883208 3.398758 2.158742 11 C 4.280819 3.756321 2.458886 1.490887 2.553257 12 C 3.816654 2.553257 1.490887 2.458886 3.756321 13 H 4.171013 2.842878 2.162941 3.268591 4.472678 14 O 5.638347 4.673332 3.440355 3.440355 4.673332 15 S 4.955471 3.959492 2.599383 2.599383 3.959492 16 O 5.978938 4.946901 3.629638 3.629638 4.946901 17 H 4.246508 2.946359 2.161501 3.175638 4.407611 18 H 4.827103 4.472678 3.268591 2.162941 2.842878 19 H 4.832564 4.407612 3.175638 2.161501 2.946359 6 7 8 9 10 6 C 0.000000 7 H 2.157506 0.000000 8 H 3.414521 2.486767 0.000000 9 H 2.164979 4.312406 4.995425 0.000000 10 H 1.089444 2.484841 4.312406 2.486767 0.000000 11 C 3.816654 5.369928 4.617573 2.805161 4.705770 12 C 4.280819 4.705770 2.805161 4.617573 5.369928 13 H 4.827103 4.926502 2.785458 5.374892 5.897569 14 O 5.638347 6.618896 5.112394 5.112394 6.618896 15 S 4.955471 5.978671 4.468881 4.468881 5.978671 16 O 5.978938 6.986472 5.364473 5.364473 6.986472 17 H 4.832564 5.039914 2.969180 5.278347 5.905431 18 H 4.171012 5.897569 5.374892 2.785458 4.926502 19 H 4.246508 5.905431 5.278347 2.969180 5.039914 11 12 13 14 15 11 C 0.000000 12 C 2.693074 0.000000 13 H 3.552837 1.109470 0.000000 14 O 2.638800 2.638800 2.727515 0.000000 15 S 1.780103 1.780103 2.429529 1.446011 0.000000 16 O 2.642455 2.642455 3.354514 2.490862 1.446621 17 H 3.390997 1.109770 1.749979 3.476367 2.429611 18 H 1.109471 3.552837 4.230009 2.727515 2.429529 19 H 1.109770 3.390997 4.380549 3.476367 2.429611 16 17 18 19 16 O 0.000000 17 H 2.707486 0.000000 18 H 3.354514 4.380549 0.000000 19 H 2.707486 3.812471 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243140 0.6787495 0.6028239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199444833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147493965 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009338 0.000008912 -0.000296655 2 6 -0.000027611 -0.000020096 -0.000048851 3 6 -0.000038219 0.000010705 0.000183152 4 6 -0.000038220 -0.000010708 0.000183142 5 6 -0.000027608 0.000020095 -0.000048849 6 6 -0.000009338 -0.000008912 -0.000296635 7 1 0.000009645 -0.000003302 -0.000041587 8 1 -0.000002140 -0.000001794 -0.000004313 9 1 -0.000002139 0.000001794 -0.000004305 10 1 0.000009646 0.000003303 -0.000041580 11 6 -0.000031410 -0.000021229 0.000374168 12 6 -0.000031410 0.000021224 0.000374168 13 1 -0.000007196 -0.000035936 0.000031208 14 8 0.000598332 -0.000000004 -0.000232324 15 16 0.000098508 -0.000000003 0.000054312 16 8 -0.000467584 0.000000005 -0.000349209 17 1 -0.000008360 0.000009692 0.000066480 18 1 -0.000007196 0.000035934 0.000031200 19 1 -0.000008362 -0.000009682 0.000066480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598332 RMS 0.000152136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029297141 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05064 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151463 0.697832 -0.184340 2 6 0 -1.942885 1.409270 -0.165571 3 6 0 -0.738543 0.709815 -0.141831 4 6 0 -0.738543 -0.709815 -0.141831 5 6 0 -1.942885 -1.409270 -0.165571 6 6 0 -3.151463 -0.697832 -0.184340 7 1 0 -4.094932 1.242431 -0.197110 8 1 0 -1.948449 2.497664 -0.165079 9 1 0 -1.948449 -2.497664 -0.165079 10 1 0 -4.094932 -1.242431 -0.197110 11 6 0 0.608325 -1.346979 -0.091139 12 6 0 0.608325 1.346979 -0.091139 13 1 0 0.672201 2.108227 0.713529 14 8 0 2.190644 0.000000 1.535229 15 16 0 1.744637 0.000000 0.159670 16 8 0 2.734107 0.000000 -0.895649 17 1 0 0.826211 1.915495 -1.019041 18 1 0 0.672201 -2.108227 0.713528 19 1 0 0.826211 -1.915494 -1.019041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413324 1.392926 0.000000 4 C 2.793825 2.437524 1.419629 0.000000 5 C 2.429175 2.818541 2.437524 1.392926 0.000000 6 C 1.395663 2.429175 2.793825 2.413324 1.402554 7 H 1.089443 2.158735 3.398836 3.883255 3.415234 8 H 2.164950 1.088408 2.158893 3.428167 3.906938 9 H 3.414499 3.906938 3.428167 2.158893 1.088408 10 H 2.157526 3.415234 3.883255 3.398836 2.158735 11 C 4.280881 3.756477 2.459069 1.490839 2.553056 12 C 3.816554 2.553056 1.490839 2.459069 3.756477 13 H 4.173223 2.846055 2.162728 3.265455 4.470378 14 O 5.655263 4.686665 3.449131 3.449131 4.686665 15 S 4.957531 3.961016 2.600178 2.600178 3.961016 16 O 5.969327 4.938959 3.623724 3.623724 4.938959 17 H 4.242796 2.941524 2.161392 3.179654 4.410257 18 H 4.827063 4.470378 3.265455 2.162728 2.846055 19 H 4.831986 4.410256 3.179654 2.161392 2.941524 6 7 8 9 10 6 C 0.000000 7 H 2.157526 0.000000 8 H 3.414499 2.486770 0.000000 9 H 2.164950 4.312392 4.995327 0.000000 10 H 1.089443 2.484863 4.312392 2.486770 0.000000 11 C 3.816554 5.370000 4.617774 2.804752 4.705612 12 C 4.280881 4.705612 2.804752 4.617774 5.370000 13 H 4.827063 4.929951 2.791311 5.371590 5.897604 14 O 5.655263 6.637251 5.124594 5.124594 6.637251 15 S 4.957531 5.980928 4.470198 4.470198 5.980928 16 O 5.969327 6.976200 5.357088 5.357088 6.976200 17 H 4.831986 5.034504 2.960896 5.282419 5.904720 18 H 4.173223 5.897604 5.371591 2.791311 4.929951 19 H 4.242796 5.904719 5.282419 2.960897 5.034504 11 12 13 14 15 11 C 0.000000 12 C 2.693958 0.000000 13 H 3.548241 1.109535 0.000000 14 O 2.638780 2.638780 2.724974 0.000000 15 S 1.780018 1.780018 2.429300 1.446058 0.000000 16 O 2.642071 2.642071 3.359395 2.490888 1.446634 17 H 3.398854 1.109814 1.750046 3.472044 2.429400 18 H 1.109535 3.548241 4.216454 2.724974 2.429300 19 H 1.109814 3.398854 4.383588 3.472044 2.429400 16 17 18 19 16 O 0.000000 17 H 2.706365 0.000000 18 H 3.359395 4.383589 0.000000 19 H 2.706365 3.830989 1.750046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247938 0.6783053 0.6023927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941841961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223574971 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003667 0.000008801 -0.000271489 2 6 -0.000023255 -0.000019811 -0.000044916 3 6 -0.000035310 0.000010972 0.000167475 4 6 -0.000035309 -0.000010969 0.000167485 5 6 -0.000023258 0.000019811 -0.000044915 6 6 -0.000003666 -0.000008802 -0.000271512 7 1 0.000010177 -0.000003288 -0.000037977 8 1 -0.000001795 -0.000001771 -0.000003952 9 1 -0.000001795 0.000001771 -0.000003958 10 1 0.000010176 0.000003287 -0.000037984 11 6 -0.000027663 -0.000019150 0.000343961 12 6 -0.000027663 0.000019154 0.000343960 13 1 -0.000006609 -0.000034870 0.000026719 14 8 0.000542256 0.000000004 -0.000225402 15 16 0.000089491 0.000000001 0.000049905 16 8 -0.000439514 -0.000000003 -0.000310521 17 1 -0.000007995 0.000007262 0.000063196 18 1 -0.000006609 0.000034872 0.000026727 19 1 -0.000007993 -0.000007271 0.000063195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542256 RMS 0.000139642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032091220 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29494 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152024 0.697842 -0.194165 2 6 0 -1.943602 1.409222 -0.167203 3 6 0 -0.739371 0.709779 -0.135755 4 6 0 -0.739371 -0.709779 -0.135755 5 6 0 -1.943602 -1.409222 -0.167203 6 6 0 -3.152024 -0.697842 -0.194165 7 1 0 -4.095380 1.242442 -0.213499 8 1 0 -1.949131 2.497619 -0.166800 9 1 0 -1.949131 -2.497619 -0.166801 10 1 0 -4.095380 -1.242442 -0.213499 11 6 0 0.606982 -1.347387 -0.078691 12 6 0 0.606982 1.347387 -0.078691 13 1 0 0.669667 2.101314 0.733016 14 8 0 2.205898 0.000000 1.531000 15 16 0 1.745250 0.000000 0.160226 16 8 0 2.723464 0.000000 -0.905548 17 1 0 0.824628 1.924699 -1.001249 18 1 0 0.669667 -2.101314 0.733017 19 1 0 0.824628 -1.924699 -1.001249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419558 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793868 2.413389 1.402523 7 H 1.089442 2.158729 3.398907 3.883298 3.415203 8 H 2.164924 1.088411 2.158901 3.428102 3.906845 9 H 3.414479 3.906845 3.428102 2.158901 1.088411 10 H 2.157544 3.415203 3.883298 3.398907 2.158729 11 C 4.280937 3.756622 2.459239 1.490795 2.552868 12 C 3.816460 2.552868 1.490795 2.459239 3.756622 13 H 4.175490 2.849309 2.162527 3.262269 4.468046 14 O 5.671904 4.699803 3.457813 3.457813 4.699803 15 S 4.959422 3.962416 2.600910 2.600910 3.962416 16 O 5.959397 4.930778 3.617679 3.617679 4.930778 17 H 4.239141 2.936741 2.161297 3.183653 4.412908 18 H 4.827034 4.468046 3.262268 2.162527 2.849309 19 H 4.831445 4.412908 3.183653 2.161297 2.936740 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.414479 2.486772 0.000000 9 H 2.164924 4.312379 4.995237 0.000000 10 H 1.089442 2.484883 4.312379 2.486772 0.000000 11 C 3.816460 5.370065 4.617959 2.804374 4.705465 12 C 4.280937 4.705465 2.804374 4.617959 5.370065 13 H 4.827034 4.933480 2.797290 5.368236 5.897650 14 O 5.671904 6.655302 5.136622 5.136623 6.655302 15 S 4.959422 5.983000 4.471409 4.471409 5.983000 16 O 5.959397 6.965575 5.349486 5.349486 6.965575 17 H 4.831445 5.029166 2.952674 5.286486 5.904050 18 H 4.175490 5.897649 5.368236 2.797290 4.933480 19 H 4.239141 5.904050 5.286486 2.952674 5.029165 11 12 13 14 15 11 C 0.000000 12 C 2.694774 0.000000 13 H 3.543492 1.109596 0.000000 14 O 2.638766 2.638766 2.722554 0.000000 15 S 1.779940 1.779940 2.429092 1.446104 0.000000 16 O 2.641712 2.641712 3.364298 2.490912 1.446644 17 H 3.406615 1.109852 1.750109 3.467659 2.429204 18 H 1.109596 3.543492 4.202628 2.722554 2.429092 19 H 1.109852 3.406616 4.386396 3.467659 2.429204 16 17 18 19 16 O 0.000000 17 H 2.705403 0.000000 18 H 3.364298 4.386396 0.000000 19 H 2.705403 3.849398 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252309 0.6778976 0.6019968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705237372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293109293 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001345 0.000008723 -0.000246773 2 6 -0.000019333 -0.000019548 -0.000041003 3 6 -0.000032524 0.000011191 0.000152127 4 6 -0.000032524 -0.000011193 0.000152119 5 6 -0.000019331 0.000019548 -0.000041005 6 6 0.000001344 -0.000008723 -0.000246752 7 1 0.000010635 -0.000003274 -0.000034436 8 1 -0.000001482 -0.000001751 -0.000003603 9 1 -0.000001482 0.000001751 -0.000003598 10 1 0.000010637 0.000003275 -0.000034429 11 6 -0.000024011 -0.000017233 0.000313970 12 6 -0.000024011 0.000017229 0.000313971 13 1 -0.000006027 -0.000033750 0.000022301 14 8 0.000487400 -0.000000005 -0.000217643 15 16 0.000081350 0.000000001 0.000045638 16 8 -0.000410677 0.000000002 -0.000272928 17 1 -0.000007641 0.000004891 0.000059875 18 1 -0.000006027 0.000033749 0.000022294 19 1 -0.000007643 -0.000004883 0.000059876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487400 RMS 0.000127353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035371934 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53925 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152453 0.697852 -0.203976 2 6 0 -1.944242 1.409178 -0.168838 3 6 0 -0.740177 0.709746 -0.129691 4 6 0 -0.740177 -0.709746 -0.129691 5 6 0 -1.944242 -1.409178 -0.168838 6 6 0 -3.152453 -0.697852 -0.203976 7 1 0 -4.095652 1.242451 -0.229859 8 1 0 -1.949739 2.497577 -0.168523 9 1 0 -1.949739 -2.497578 -0.168523 10 1 0 -4.095652 -1.242451 -0.229858 11 6 0 0.605652 -1.347761 -0.066217 12 6 0 0.605651 1.347761 -0.066217 13 1 0 0.667148 2.094267 0.752488 14 8 0 2.221047 0.000000 1.526608 15 16 0 1.745804 0.000000 0.160777 16 8 0 2.712643 0.000000 -0.915335 17 1 0 0.823071 1.933844 -0.983323 18 1 0 0.667148 -2.094268 0.752487 19 1 0 0.823071 -1.933844 -0.983324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393022 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818356 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 1.089441 2.158723 3.398973 3.883338 3.415175 8 H 2.164900 1.088414 2.158909 3.428042 3.906759 9 H 3.414461 3.906759 3.428042 2.158909 1.088414 10 H 2.157561 3.415175 3.883338 3.398973 2.158723 11 C 4.280988 3.756754 2.459394 1.490754 2.552697 12 C 3.816374 2.552697 1.490754 2.459394 3.756754 13 H 4.177816 2.852638 2.162337 3.259033 4.465683 14 O 5.688270 4.712743 3.466398 3.466398 4.712743 15 S 4.961145 3.963694 2.601579 2.601579 3.963694 16 O 5.949149 4.922359 3.611502 3.611502 4.922359 17 H 4.235546 2.932010 2.161215 3.187633 4.415564 18 H 4.827018 4.465683 3.259033 2.162337 2.852638 19 H 4.830941 4.415564 3.187633 2.161215 2.932010 6 7 8 9 10 6 C 0.000000 7 H 2.157561 0.000000 8 H 3.414461 2.486774 0.000000 9 H 2.164900 4.312368 4.995155 0.000000 10 H 1.089441 2.484902 4.312368 2.486774 0.000000 11 C 3.816374 5.370124 4.618129 2.804026 4.705329 12 C 4.280988 4.705329 2.804026 4.618129 5.370124 13 H 4.827018 4.937090 2.803394 5.364830 5.897707 14 O 5.688270 6.673046 5.148477 5.148477 6.673045 15 S 4.961145 5.984888 4.472513 4.472512 5.984888 16 O 5.949149 6.954599 5.341669 5.341669 6.954599 17 H 4.830941 5.023900 2.944515 5.290546 5.903422 18 H 4.177816 5.897708 5.364830 2.803394 4.937090 19 H 4.235546 5.903422 5.290545 2.944515 5.023900 11 12 13 14 15 11 C 0.000000 12 C 2.695522 0.000000 13 H 3.538590 1.109653 0.000000 14 O 2.638760 2.638760 2.720261 0.000000 15 S 1.779869 1.779869 2.428904 1.446150 0.000000 16 O 2.641378 2.641378 3.369219 2.490934 1.446649 17 H 3.414277 1.109887 1.750167 3.463213 2.429023 18 H 1.109653 3.538590 4.188535 2.720261 2.428904 19 H 1.109887 3.414277 4.388967 3.463213 2.429023 16 17 18 19 16 O 0.000000 17 H 2.704600 0.000000 18 H 3.369219 4.388967 0.000000 19 H 2.704599 3.867688 1.750167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256263 0.6775262 0.6016363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489653651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356182052 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005691 0.000008639 -0.000222384 2 6 -0.000015781 -0.000019307 -0.000037094 3 6 -0.000029883 0.000011406 0.000137032 4 6 -0.000029883 -0.000011404 0.000137037 5 6 -0.000015783 0.000019307 -0.000037093 6 6 0.000005692 -0.000008639 -0.000222403 7 1 0.000011025 -0.000003262 -0.000030944 8 1 -0.000001202 -0.000001732 -0.000003253 9 1 -0.000001202 0.000001731 -0.000003258 10 1 0.000011024 0.000003261 -0.000030949 11 6 -0.000020455 -0.000015469 0.000284180 12 6 -0.000020455 0.000015472 0.000284179 13 1 -0.000005455 -0.000032568 0.000017923 14 8 0.000433777 0.000000007 -0.000208905 15 16 0.000073943 -0.000000003 0.000041452 16 8 -0.000380991 -0.000000002 -0.000236487 17 1 -0.000007304 0.000002548 0.000056519 18 1 -0.000005455 0.000032569 0.000017930 19 1 -0.000007303 -0.000002557 0.000056519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433777 RMS 0.000115255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039259787 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78355 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152750 0.697860 -0.213773 2 6 0 -1.944805 1.409138 -0.170475 3 6 0 -0.740961 0.709716 -0.123636 4 6 0 -0.740961 -0.709716 -0.123636 5 6 0 -1.944805 -1.409138 -0.170475 6 6 0 -3.152750 -0.697860 -0.213774 7 1 0 -4.095746 1.242459 -0.246190 8 1 0 -1.950272 2.497540 -0.170246 9 1 0 -1.950272 -2.497540 -0.170247 10 1 0 -4.095746 -1.242459 -0.246191 11 6 0 0.604333 -1.348101 -0.053720 12 6 0 0.604333 1.348101 -0.053720 13 1 0 0.664646 2.087089 0.771935 14 8 0 2.236088 0.000000 1.522054 15 16 0 1.746299 0.000000 0.161324 16 8 0 2.701645 0.000000 -0.925006 17 1 0 0.821540 1.942925 -0.965268 18 1 0 0.664646 -2.087089 0.771935 19 1 0 0.821540 -1.942926 -0.965267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393063 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393063 0.000000 6 C 1.395720 2.429083 2.793944 2.413502 1.402469 7 H 1.089441 2.158718 3.399032 3.883374 3.415150 8 H 2.164878 1.088416 2.158916 3.427987 3.906682 9 H 3.414445 3.906682 3.427987 2.158916 1.088416 10 H 2.157576 3.415150 3.883374 3.399032 2.158718 11 C 4.281033 3.756874 2.459535 1.490717 2.552540 12 C 3.816294 2.552540 1.490717 2.459535 3.756874 13 H 4.180202 2.856044 2.162160 3.255748 4.463292 14 O 5.704357 4.725484 3.474884 3.474884 4.725484 15 S 4.962700 3.964847 2.602184 2.602184 3.964847 16 O 5.938586 4.913704 3.605195 3.605195 4.913704 17 H 4.232010 2.927335 2.161147 3.191592 4.418222 18 H 4.827015 4.463292 3.255748 2.162160 2.856044 19 H 4.830473 4.418222 3.191592 2.161147 2.927335 6 7 8 9 10 6 C 0.000000 7 H 2.157576 0.000000 8 H 3.414445 2.486776 0.000000 9 H 2.164878 4.312357 4.995080 0.000000 10 H 1.089441 2.484919 4.312357 2.486776 0.000000 11 C 3.816294 5.370176 4.618283 2.803711 4.705204 12 C 4.281033 4.705204 2.803711 4.618283 5.370176 13 H 4.827015 4.940780 2.809621 5.361374 5.897780 14 O 5.704357 6.690480 5.160155 5.160155 6.690480 15 S 4.962700 5.986591 4.473509 4.473509 5.986591 16 O 5.938586 6.943272 5.333639 5.333639 6.943272 17 H 4.830473 5.018708 2.936426 5.294594 5.902834 18 H 4.180202 5.897779 5.361373 2.809621 4.940780 19 H 4.232010 5.902834 5.294595 2.936425 5.018708 11 12 13 14 15 11 C 0.000000 12 C 2.696201 0.000000 13 H 3.533536 1.109706 0.000000 14 O 2.638762 2.638762 2.718097 0.000000 15 S 1.779805 1.779805 2.428737 1.446195 0.000000 16 O 2.641067 2.641067 3.374155 2.490953 1.446651 17 H 3.421834 1.109917 1.750221 3.458710 2.428857 18 H 1.109706 3.533535 4.174178 2.718097 2.428737 19 H 1.109917 3.421835 4.391299 3.458710 2.428857 16 17 18 19 16 O 0.000000 17 H 2.703956 0.000000 18 H 3.374155 4.391299 0.000000 19 H 2.703956 3.885851 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259807 0.6771912 0.6013110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295059824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412871149 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009396 0.000008564 -0.000198382 2 6 -0.000012615 -0.000019092 -0.000033195 3 6 -0.000027374 0.000011606 0.000122184 4 6 -0.000027375 -0.000011608 0.000122182 5 6 -0.000012613 0.000019092 -0.000033195 6 6 0.000009396 -0.000008565 -0.000198365 7 1 0.000011342 -0.000003251 -0.000027516 8 1 -0.000000953 -0.000001714 -0.000002906 9 1 -0.000000953 0.000001714 -0.000002902 10 1 0.000011344 0.000003251 -0.000027512 11 6 -0.000016992 -0.000013867 0.000254578 12 6 -0.000016992 0.000013865 0.000254577 13 1 -0.000004888 -0.000031330 0.000013614 14 8 0.000381324 -0.000000008 -0.000199250 15 16 0.000067306 0.000000005 0.000037335 16 8 -0.000350508 0.000000000 -0.000201105 17 1 -0.000006978 0.000000267 0.000053125 18 1 -0.000004888 0.000031329 0.000013607 19 1 -0.000006979 -0.000000259 0.000053125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381324 RMS 0.000103344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043969545 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02786 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152916 0.697868 -0.223557 2 6 0 -1.945292 1.409102 -0.172112 3 6 0 -0.741722 0.709689 -0.117590 4 6 0 -0.741722 -0.709689 -0.117590 5 6 0 -1.945292 -1.409102 -0.172112 6 6 0 -3.152916 -0.697868 -0.223557 7 1 0 -4.095665 1.242467 -0.262495 8 1 0 -1.950730 2.497507 -0.171970 9 1 0 -1.950730 -2.497507 -0.171970 10 1 0 -4.095665 -1.242467 -0.262495 11 6 0 0.603026 -1.348405 -0.041201 12 6 0 0.603026 1.348405 -0.041201 13 1 0 0.662161 2.079781 0.791354 14 8 0 2.251020 0.000000 1.517339 15 16 0 1.746736 0.000000 0.161867 16 8 0 2.690472 0.000000 -0.934562 17 1 0 0.820033 1.951938 -0.947085 18 1 0 0.662161 -2.079781 0.791354 19 1 0 0.820033 -1.951938 -0.947086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437382 1.419379 0.000000 5 C 2.429058 2.818204 2.437382 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 1.089440 2.158713 3.399085 3.883406 3.415127 8 H 2.164858 1.088419 2.158923 3.427939 3.906612 9 H 3.414430 3.906612 3.427939 2.158923 1.088419 10 H 2.157589 3.415127 3.883406 3.399085 2.158713 11 C 4.281073 3.756981 2.459662 1.490685 2.552400 12 C 3.816222 2.552400 1.490685 2.459662 3.756981 13 H 4.182647 2.859526 2.161994 3.252416 4.460872 14 O 5.720163 4.738022 3.483268 3.483268 4.738021 15 S 4.964087 3.965877 2.602725 2.602725 3.965877 16 O 5.927709 4.904815 3.598758 3.598758 4.904815 17 H 4.228535 2.922717 2.161093 3.195529 4.420882 18 H 4.827027 4.460872 3.252416 2.161994 2.859526 19 H 4.830040 4.420881 3.195529 2.161093 2.922717 6 7 8 9 10 6 C 0.000000 7 H 2.157589 0.000000 8 H 3.414430 2.486778 0.000000 9 H 2.164858 4.312348 4.995014 0.000000 10 H 1.089440 2.484934 4.312348 2.486778 0.000000 11 C 3.816222 5.370222 4.618420 2.803427 4.705092 12 C 4.281073 4.705092 2.803427 4.618420 5.370222 13 H 4.827027 4.944553 2.815970 5.357869 5.897867 14 O 5.720163 6.707604 5.171655 5.171654 6.707603 15 S 4.964087 5.988109 4.474398 4.474398 5.988109 16 O 5.927709 6.931598 5.325396 5.325396 6.931599 17 H 4.830040 5.013591 2.928408 5.298631 5.902285 18 H 4.182647 5.897867 5.357869 2.815970 4.944553 19 H 4.228535 5.902285 5.298631 2.928408 5.013591 11 12 13 14 15 11 C 0.000000 12 C 2.696810 0.000000 13 H 3.528329 1.109755 0.000000 14 O 2.638774 2.638774 2.716066 0.000000 15 S 1.779748 1.779748 2.428589 1.446239 0.000000 16 O 2.640781 2.640781 3.379101 2.490971 1.446649 17 H 3.429283 1.109942 1.750269 3.454154 2.428707 18 H 1.109755 3.528329 4.159562 2.716066 2.428589 19 H 1.109942 3.429283 4.393388 3.454154 2.428707 16 17 18 19 16 O 0.000000 17 H 2.703473 0.000000 18 H 3.379100 4.393388 0.000000 19 H 2.703473 3.903876 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262949 0.6768924 0.6010209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121440175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463247243 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012474 0.000008493 -0.000174660 2 6 -0.000009827 -0.000018897 -0.000029314 3 6 -0.000024998 0.000011783 0.000107557 4 6 -0.000024997 -0.000011780 0.000107557 5 6 -0.000009829 0.000018896 -0.000029316 6 6 0.000012474 -0.000008492 -0.000174675 7 1 0.000011596 -0.000003241 -0.000024127 8 1 -0.000000734 -0.000001699 -0.000002557 9 1 -0.000000735 0.000001699 -0.000002560 10 1 0.000011595 0.000003241 -0.000024130 11 6 -0.000013613 -0.000012415 0.000225141 12 6 -0.000013614 0.000012417 0.000225145 13 1 -0.000004331 -0.000030029 0.000009345 14 8 0.000329990 0.000000009 -0.000188697 15 16 0.000061445 -0.000000009 0.000033302 16 8 -0.000319233 0.000000002 -0.000166748 17 1 -0.000006666 -0.000001983 0.000049693 18 1 -0.000004333 0.000030030 0.000009352 19 1 -0.000006664 0.000001976 0.000049693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329990 RMS 0.000091618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049794115 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27217 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152950 0.697875 -0.233327 2 6 0 -1.945701 1.409070 -0.173750 3 6 0 -0.742461 0.709666 -0.111551 4 6 0 -0.742461 -0.709666 -0.111551 5 6 0 -1.945701 -1.409070 -0.173750 6 6 0 -3.152950 -0.697875 -0.233327 7 1 0 -4.095408 1.242473 -0.278774 8 1 0 -1.951113 2.497477 -0.173692 9 1 0 -1.951113 -2.497477 -0.173693 10 1 0 -4.095408 -1.242474 -0.278774 11 6 0 0.601732 -1.348673 -0.028663 12 6 0 0.601732 1.348673 -0.028663 13 1 0 0.659697 2.072345 0.810737 14 8 0 2.265840 0.000000 1.512462 15 16 0 1.747114 0.000000 0.162405 16 8 0 2.679126 0.000000 -0.944000 17 1 0 0.818549 1.960877 -0.928782 18 1 0 0.659697 -2.072345 0.810738 19 1 0 0.818549 -1.960878 -0.928782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413592 1.402426 7 H 1.089440 2.158709 3.399132 3.883435 3.415106 8 H 2.164841 1.088421 2.158929 3.427896 3.906551 9 H 3.414417 3.906551 3.427896 2.158929 1.088421 10 H 2.157601 3.415106 3.883435 3.399132 2.158709 11 C 4.281108 3.757075 2.459773 1.490656 2.552276 12 C 3.816158 2.552276 1.490656 2.459773 3.757075 13 H 4.185154 2.863083 2.161841 3.249038 4.458426 14 O 5.735686 4.750354 3.491549 3.491549 4.750354 15 S 4.965306 3.966782 2.603202 2.603202 3.966782 16 O 5.916519 4.895691 3.592193 3.592193 4.895691 17 H 4.225120 2.918158 2.161053 3.199441 4.423539 18 H 4.827055 4.458426 3.249038 2.161841 2.863084 19 H 4.829641 4.423539 3.199441 2.161053 2.918158 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414417 2.486780 0.000000 9 H 2.164841 4.312340 4.994955 0.000000 10 H 1.089440 2.484947 4.312340 2.486780 0.000000 11 C 3.816158 5.370262 4.618542 2.803177 4.704992 12 C 4.281108 4.704992 2.803177 4.618542 5.370262 13 H 4.827056 4.948408 2.822440 5.354317 5.897972 14 O 5.735686 6.724413 5.182972 5.182973 6.724414 15 S 4.965306 5.989444 4.475180 4.475180 5.989444 16 O 5.916519 6.919579 5.316943 5.316943 6.919579 17 H 4.829641 5.008551 2.920468 5.302652 5.901774 18 H 4.185154 5.897972 5.354317 2.822440 4.948408 19 H 4.225120 5.901774 5.302652 2.920467 5.008551 11 12 13 14 15 11 C 0.000000 12 C 2.697347 0.000000 13 H 3.522970 1.109799 0.000000 14 O 2.638796 2.638796 2.714171 0.000000 15 S 1.779699 1.779699 2.428461 1.446282 0.000000 16 O 2.640517 2.640517 3.384053 2.490986 1.446644 17 H 3.436619 1.109963 1.750311 3.449546 2.428572 18 H 1.109799 3.522970 4.144690 2.714171 2.428461 19 H 1.109963 3.436619 4.395230 3.449546 2.428572 16 17 18 19 16 O 0.000000 17 H 2.703150 0.000000 18 H 3.384053 4.395230 0.000000 19 H 2.703150 3.921755 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265697 0.6766299 0.6007660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968812639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507373630 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014923 0.000008415 -0.000151255 2 6 -0.000007398 -0.000018724 -0.000025457 3 6 -0.000022762 0.000011960 0.000093133 4 6 -0.000022763 -0.000011963 0.000093135 5 6 -0.000007396 0.000018725 -0.000025451 6 6 0.000014923 -0.000008415 -0.000151242 7 1 0.000011783 -0.000003232 -0.000020782 8 1 -0.000000546 -0.000001686 -0.000002226 9 1 -0.000000545 0.000001686 -0.000002223 10 1 0.000011785 0.000003233 -0.000020780 11 6 -0.000010329 -0.000011146 0.000195853 12 6 -0.000010329 0.000011145 0.000195850 13 1 -0.000003787 -0.000028674 0.000005147 14 8 0.000279787 -0.000000011 -0.000177111 15 16 0.000056265 0.000000013 0.000029257 16 8 -0.000287113 -0.000000004 -0.000133428 17 1 -0.000006356 -0.000004171 0.000046221 18 1 -0.000003786 0.000028672 0.000005140 19 1 -0.000006357 0.000004178 0.000046221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287113 RMS 0.000080076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057186546 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51647 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152853 0.697881 -0.243083 2 6 0 -1.946033 1.409043 -0.175387 3 6 0 -0.743176 0.709645 -0.105518 4 6 0 -0.743176 -0.709645 -0.105518 5 6 0 -1.946033 -1.409043 -0.175386 6 6 0 -3.152853 -0.697881 -0.243083 7 1 0 -4.094975 1.242479 -0.295029 8 1 0 -1.951422 2.497452 -0.175413 9 1 0 -1.951422 -2.497452 -0.175413 10 1 0 -4.094975 -1.242479 -0.295028 11 6 0 0.600450 -1.348906 -0.016109 12 6 0 0.600450 1.348906 -0.016108 13 1 0 0.657253 2.064784 0.830081 14 8 0 2.280545 0.000000 1.507425 15 16 0 1.747433 0.000000 0.162939 16 8 0 2.667609 0.000000 -0.953318 17 1 0 0.817088 1.969739 -0.910361 18 1 0 0.657254 -2.064784 0.830080 19 1 0 0.817088 -1.969739 -0.910362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818085 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 1.089439 2.158705 3.399173 3.883459 3.415089 8 H 2.164826 1.088422 2.158933 3.427859 3.906498 9 H 3.414406 3.906498 3.427859 2.158933 1.088422 10 H 2.157612 3.415089 3.883459 3.399173 2.158705 11 C 4.281138 3.757157 2.459870 1.490631 2.552169 12 C 3.816103 2.552169 1.490631 2.459870 3.757157 13 H 4.187722 2.866716 2.161700 3.245613 4.455955 14 O 5.750924 4.762480 3.499724 3.499724 4.762480 15 S 4.966357 3.967564 2.603613 2.603613 3.967564 16 O 5.905019 4.886335 3.585501 3.585501 4.886335 17 H 4.221767 2.913659 2.161026 3.203327 4.426194 18 H 4.827102 4.455955 3.245613 2.161700 2.866716 19 H 4.829274 4.426194 3.203326 2.161026 2.913659 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486782 0.000000 9 H 2.164826 4.312332 4.994904 0.000000 10 H 1.089439 2.484959 4.312332 2.486782 0.000000 11 C 3.816102 5.370297 4.618646 2.802960 4.704906 12 C 4.281138 4.704906 2.802960 4.618646 5.370297 13 H 4.827102 4.952346 2.829029 5.350719 5.898095 14 O 5.750924 6.740908 5.194107 5.194107 6.740908 15 S 4.966357 5.990594 4.475855 4.475855 5.990594 16 O 5.905019 6.907216 5.308281 5.308281 6.907216 17 H 4.829275 5.003589 2.912607 5.306655 5.901300 18 H 4.187722 5.898096 5.350719 2.829029 4.952346 19 H 4.221767 5.901300 5.306655 2.912607 5.003589 11 12 13 14 15 11 C 0.000000 12 C 2.697811 0.000000 13 H 3.517462 1.109839 0.000000 14 O 2.638829 2.638829 2.712416 0.000000 15 S 1.779656 1.779656 2.428354 1.446323 0.000000 16 O 2.640275 2.640275 3.389007 2.490999 1.446635 17 H 3.443838 1.109980 1.750348 3.444890 2.428454 18 H 1.109839 3.517462 4.129567 2.712416 2.428354 19 H 1.109980 3.443838 4.396824 3.444890 2.428454 16 17 18 19 16 O 0.000000 17 H 2.702988 0.000000 18 H 3.389007 4.396824 0.000000 19 H 2.702988 3.939478 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268056 0.6764035 0.6005462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837113939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545306063 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016781 0.000008369 -0.000128080 2 6 -0.000005358 -0.000018577 -0.000021606 3 6 -0.000020641 0.000012093 0.000078870 4 6 -0.000020639 -0.000012089 0.000078869 5 6 -0.000005362 0.000018576 -0.000021617 6 6 0.000016782 -0.000008368 -0.000128092 7 1 0.000011907 -0.000003225 -0.000017475 8 1 -0.000000385 -0.000001674 -0.000001886 9 1 -0.000000386 0.000001674 -0.000001887 10 1 0.000011905 0.000003224 -0.000017477 11 6 -0.000007113 -0.000010023 0.000166696 12 6 -0.000007114 0.000010024 0.000166698 13 1 -0.000003249 -0.000027258 0.000000986 14 8 0.000230577 0.000000012 -0.000164726 15 16 0.000051867 -0.000000014 0.000025372 16 8 -0.000254199 0.000000004 -0.000101054 17 1 -0.000006063 -0.000006325 0.000042708 18 1 -0.000003250 0.000027260 0.000000993 19 1 -0.000006062 0.000006316 0.000042708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254199 RMS 0.000068743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066933711 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76078 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 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 -2.895984 0.725178 0.426634 2 6 0 -1.846404 1.414259 -0.077530 3 6 0 -0.697455 0.732721 -0.667269 4 6 0 -0.697454 -0.732721 -0.667269 5 6 0 -1.846404 -1.414259 -0.077530 6 6 0 -2.895984 -0.725178 0.426634 7 1 0 -3.763579 1.231420 0.848711 8 1 0 -1.828386 2.504138 -0.077837 9 1 0 -1.828386 -2.504138 -0.077838 10 1 0 -3.763579 -1.231420 0.848711 11 6 0 0.429298 -1.421899 -1.023573 12 6 0 0.429298 1.421899 -1.023573 13 1 0 0.543802 2.475906 -0.798378 14 8 0 1.377225 0.000000 1.724210 15 16 0 1.775481 0.000000 0.359265 16 8 0 3.084206 0.000000 -0.202266 17 1 0 1.142246 1.089299 -1.772467 18 1 0 0.543802 -2.475906 -0.798378 19 1 0 1.142247 -1.089299 -1.772466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353009 0.000000 3 C 2.455649 1.460263 0.000000 4 C 2.855806 2.505474 1.465443 0.000000 5 C 2.435773 2.828517 2.505474 1.460264 0.000000 6 C 1.450355 2.435773 2.855805 2.455649 1.353009 7 H 1.089565 2.137034 3.456590 3.944258 3.396042 8 H 2.135171 1.090028 2.182739 3.479037 3.918438 9 H 3.438421 3.918438 3.479036 2.182740 1.090028 10 H 2.181547 3.396042 3.944257 3.456591 2.137034 11 C 4.215512 3.757340 2.457420 1.368023 2.464523 12 C 3.694052 2.464523 1.368024 2.457420 3.757340 13 H 4.049423 2.712895 2.143968 3.442847 4.622346 14 O 4.524367 3.954514 3.249669 3.249669 3.954514 15 S 4.727897 3.912668 2.775980 2.775979 3.912668 16 O 6.056738 5.130946 3.879958 3.879957 5.130946 17 H 4.612584 3.451150 2.175571 2.815265 4.251193 18 H 4.855895 4.622346 3.442847 2.143968 2.712895 19 H 4.943245 4.251193 2.815266 2.175571 3.451150 6 7 8 9 10 6 C 0.000000 7 H 2.181547 0.000000 8 H 3.438421 2.494650 0.000000 9 H 2.135172 4.307884 5.008276 0.000000 10 H 1.089565 2.462840 4.307884 2.494650 0.000000 11 C 3.694052 5.303374 4.626588 2.676339 4.595862 12 C 4.215512 4.595862 2.676340 4.626588 5.303374 13 H 4.855895 4.776524 2.479365 5.563029 5.916984 14 O 4.524367 5.358243 4.449047 4.449048 5.358243 15 S 4.727897 5.695362 4.410173 4.410173 5.695362 16 O 6.056738 7.036556 5.515411 5.515411 7.036556 17 H 4.943245 5.563982 3.701107 4.960767 6.026893 18 H 4.049423 5.916984 5.563029 2.479365 4.776524 19 H 4.612584 6.026893 4.960768 3.701107 5.563982 11 12 13 14 15 11 C 0.000000 12 C 2.843798 0.000000 13 H 3.905983 1.083861 0.000000 14 O 3.235843 3.235843 3.631550 0.000000 15 S 2.397133 2.397133 2.997880 1.421859 0.000000 16 O 3.121679 3.121679 3.597098 2.573926 1.424106 17 H 2.715742 1.086167 1.797126 3.669951 2.476255 18 H 1.083861 3.905983 4.951812 3.631550 2.997880 19 H 1.086167 2.715742 3.744018 3.669950 2.476254 16 17 18 19 16 O 0.000000 17 H 2.724576 0.000000 18 H 3.597098 3.744018 0.000000 19 H 2.724575 2.178599 1.797126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899142 0.6992483 0.6531734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4177483998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= 0.014230 0.000000 -0.026969 Rot= 0.999997 0.000000 -0.002401 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376834033017E-02 A.U. after 18 cycles NFock= 17 Conv=0.96D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060778 -0.000026630 0.000116513 2 6 0.000012129 0.000135490 0.000079146 3 6 -0.000159465 0.000134843 -0.000144733 4 6 -0.000160833 -0.000134663 -0.000144365 5 6 0.000012457 -0.000135367 0.000078955 6 6 -0.000060679 0.000026596 0.000116454 7 1 -0.000000847 -0.000009257 0.000013796 8 1 -0.000014260 0.000010656 0.000024917 9 1 -0.000014277 -0.000010628 0.000024963 10 1 -0.000000851 0.000009252 0.000013788 11 6 -0.001477643 -0.001538047 -0.002360682 12 6 -0.001478271 0.001537746 -0.002360579 13 1 -0.000258833 0.000146268 -0.000377878 14 8 -0.000246957 -0.000000013 0.000982356 15 16 0.003908030 0.000000084 0.004247491 16 8 0.000431714 -0.000000014 -0.000401040 17 1 -0.000085900 0.000108160 0.000234443 18 1 -0.000258843 -0.000146304 -0.000377897 19 1 -0.000085892 -0.000108173 0.000234351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247491 RMS 0.000989053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004075 at pt 20 Maximum DWI gradient std dev = 0.054330275 at pt 27 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895803 0.725959 0.427086 2 6 0 -1.847401 1.414800 -0.076503 3 6 0 -0.696140 0.734876 -0.668846 4 6 0 -0.696140 -0.734876 -0.668846 5 6 0 -1.847401 -1.414800 -0.076503 6 6 0 -2.895803 -0.725959 0.427086 7 1 0 -3.763815 1.231072 0.849692 8 1 0 -1.829246 2.504774 -0.076424 9 1 0 -1.829246 -2.504774 -0.076424 10 1 0 -3.763815 -1.231072 0.849692 11 6 0 0.417804 -1.430188 -1.036611 12 6 0 0.417804 1.430188 -1.036611 13 1 0 0.527333 2.486688 -0.821516 14 8 0 1.376248 0.000000 1.728687 15 16 0 1.783980 0.000000 0.368530 16 8 0 3.086230 0.000000 -0.203969 17 1 0 1.147618 1.088667 -1.764281 18 1 0 0.527333 -2.486688 -0.821516 19 1 0 1.147618 -1.088667 -1.764280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351758 0.000000 3 C 2.457572 1.462384 0.000000 4 C 2.858954 2.509458 1.469752 0.000000 5 C 2.436308 2.829600 2.509458 1.462384 0.000000 6 C 1.451917 2.436308 2.858954 2.457572 1.351758 7 H 1.089578 2.136407 3.458727 3.947346 3.395750 8 H 2.134304 1.090125 2.183445 3.482847 3.919616 9 H 3.439288 3.919616 3.482847 2.183445 1.090125 10 H 2.182203 3.395750 3.947345 3.458727 2.136407 11 C 4.215610 3.761239 2.462443 1.363665 2.460325 12 C 3.690303 2.460325 1.363665 2.462442 3.761238 13 H 4.046855 2.709861 2.142205 3.449445 4.627744 14 O 4.524556 3.956297 3.253153 3.253153 3.956297 15 S 4.736118 3.922581 2.786968 2.786968 3.922581 16 O 6.058875 5.134064 3.881041 3.881041 5.134064 17 H 4.613339 3.453273 2.173612 2.815090 4.252773 18 H 4.857773 4.627744 3.449445 2.142205 2.709861 19 H 4.944108 4.252773 2.815090 2.173612 3.453273 6 7 8 9 10 6 C 0.000000 7 H 2.182203 0.000000 8 H 3.439288 2.494507 0.000000 9 H 2.134303 4.307760 5.009549 0.000000 10 H 1.089578 2.462144 4.307760 2.494507 0.000000 11 C 3.690303 5.303431 4.631967 2.669443 4.591701 12 C 4.215610 4.591701 2.669443 4.631967 5.303431 13 H 4.857773 4.773202 2.471629 5.569858 5.918498 14 O 4.524556 5.358024 4.450563 4.450563 5.358024 15 S 4.736118 5.703077 4.418968 4.418968 5.703077 16 O 6.058875 7.039094 5.518339 5.518339 7.039094 17 H 4.944108 5.565546 3.703504 4.962197 6.027953 18 H 4.046855 5.918499 5.569858 2.471629 4.773202 19 H 4.613339 6.027953 4.962197 3.703504 5.565546 11 12 13 14 15 11 C 0.000000 12 C 2.860375 0.000000 13 H 3.924306 1.083723 0.000000 14 O 3.257442 3.257442 3.661668 0.000000 15 S 2.426169 2.426169 3.029684 1.419955 0.000000 16 O 3.139940 3.139940 3.621178 2.580542 1.422536 17 H 2.721536 1.085711 1.796670 3.665828 2.477707 18 H 1.083723 3.924306 4.973376 3.661667 3.029685 19 H 1.085711 2.721536 3.749229 3.665827 2.477707 16 17 18 19 16 O 0.000000 17 H 2.716244 0.000000 18 H 3.621178 3.749229 0.000000 19 H 2.716244 2.177333 1.796670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745201 0.6972193 0.6516933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1098011028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318117345131E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.08D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024310 0.000083741 0.000164056 2 6 -0.000141416 0.000160140 0.000195503 3 6 0.000052599 0.000357801 -0.000336964 4 6 0.000052603 -0.000357798 -0.000336978 5 6 -0.000141427 -0.000160146 0.000195515 6 6 -0.000024323 -0.000083748 0.000164060 7 1 -0.000002400 -0.000010719 0.000024789 8 1 -0.000020847 0.000013889 0.000035850 9 1 -0.000020848 -0.000013893 0.000035850 10 1 -0.000002398 0.000010720 0.000024787 11 6 -0.002754966 -0.002283731 -0.003676148 12 6 -0.002754933 0.002283738 -0.003676160 13 1 -0.000408095 0.000217210 -0.000587579 14 8 -0.000338044 -0.000000001 0.001652412 15 16 0.006247587 0.000000001 0.006827256 16 8 0.000712386 -0.000000001 -0.000608576 17 1 -0.000011543 0.000082117 0.000244956 18 1 -0.000408093 -0.000217216 -0.000587571 19 1 -0.000011531 -0.000082103 0.000244943 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827256 RMS 0.001589369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030175891 at pt 12 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895701 0.726585 0.427621 2 6 0 -1.848321 1.415247 -0.075617 3 6 0 -0.695175 0.736694 -0.670347 4 6 0 -0.695175 -0.736694 -0.670347 5 6 0 -1.848321 -1.415247 -0.075617 6 6 0 -2.895701 -0.726585 0.427621 7 1 0 -3.763950 1.230757 0.850877 8 1 0 -1.830045 2.505299 -0.074966 9 1 0 -1.830045 -2.505299 -0.074966 10 1 0 -3.763950 -1.230757 0.850877 11 6 0 0.406651 -1.438093 -1.049820 12 6 0 0.406651 1.438093 -1.049820 13 1 0 0.509908 2.497322 -0.846069 14 8 0 1.375404 0.000000 1.733375 15 16 0 1.792556 0.000000 0.377939 16 8 0 3.088249 0.000000 -0.205605 17 1 0 1.151670 1.088953 -1.757613 18 1 0 0.509908 -2.497322 -0.846069 19 1 0 1.151670 -1.088953 -1.757613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350744 0.000000 3 C 2.459258 1.464201 0.000000 4 C 2.861649 2.512827 1.473387 0.000000 5 C 2.436740 2.830494 2.512827 1.464201 0.000000 6 C 1.453171 2.436740 2.861649 2.459258 1.350744 7 H 1.089583 2.135899 3.460578 3.949983 3.395491 8 H 2.133550 1.090205 2.184118 3.486104 3.920588 9 H 3.439955 3.920588 3.486104 2.184118 1.090205 10 H 2.182702 3.395491 3.949983 3.460578 2.135899 11 C 4.215946 3.765039 2.467331 1.360141 2.456521 12 C 3.687087 2.456521 1.360141 2.467331 3.765039 13 H 4.044252 2.706608 2.140775 3.455714 4.632822 14 O 4.524959 3.958254 3.256976 3.256976 3.958254 15 S 4.744487 3.932508 2.798290 2.798290 3.932508 16 O 6.061070 5.137075 3.882396 3.882396 5.137075 17 H 4.613868 3.454783 2.171882 2.815310 4.254418 18 H 4.859428 4.632822 3.455714 2.140775 2.706608 19 H 4.944962 4.254418 2.815310 2.171882 3.454783 6 7 8 9 10 6 C 0.000000 7 H 2.182702 0.000000 8 H 3.439955 2.494319 0.000000 9 H 2.133550 4.307584 5.010597 0.000000 10 H 1.089583 2.461514 4.307584 2.494319 0.000000 11 C 3.687087 5.303709 4.637186 2.663096 4.587979 12 C 4.215946 4.587979 2.663096 4.637186 5.303709 13 H 4.859428 4.769662 2.463747 5.576396 5.919803 14 O 4.524959 5.357847 4.452137 4.452137 5.357847 15 S 4.744487 5.710796 4.427741 4.427741 5.710796 16 O 6.061069 7.041559 5.521160 5.521160 7.041559 17 H 4.944962 5.566655 3.705127 4.963928 6.028980 18 H 4.044252 5.919803 5.576396 2.463747 4.769662 19 H 4.613868 6.028980 4.963928 3.705127 5.566655 11 12 13 14 15 11 C 0.000000 12 C 2.876187 0.000000 13 H 3.942039 1.083578 0.000000 14 O 3.279142 3.279142 3.693133 0.000000 15 S 2.455065 2.455065 3.062679 1.418176 0.000000 16 O 3.157812 3.157813 3.646184 2.587176 1.421036 17 H 2.728001 1.085321 1.796183 3.663724 2.481358 18 H 1.083578 3.942039 4.994644 3.693133 3.062679 19 H 1.085321 2.728001 3.755548 3.663724 2.481358 16 17 18 19 16 O 0.000000 17 H 2.710145 0.000000 18 H 3.646183 3.755548 0.000000 19 H 2.710145 2.177907 1.796183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592966 0.6951106 0.6502217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7978311037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238055016024E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027837 0.000103859 0.000216519 2 6 -0.000208514 0.000147283 0.000221223 3 6 0.000081074 0.000411720 -0.000429436 4 6 0.000081070 -0.000411717 -0.000429434 5 6 -0.000208519 -0.000147286 0.000221224 6 6 -0.000027841 -0.000103864 0.000216522 7 1 -0.000000783 -0.000010509 0.000036467 8 1 -0.000022961 0.000012952 0.000043100 9 1 -0.000022962 -0.000012952 0.000043100 10 1 -0.000000783 0.000010508 0.000036467 11 6 -0.003402485 -0.002601242 -0.004500164 12 6 -0.003402480 0.002601247 -0.004500163 13 1 -0.000514685 0.000252992 -0.000739449 14 8 -0.000336831 -0.000000001 0.002128235 15 16 0.007668246 0.000000003 0.008437526 16 8 0.000876205 -0.000000001 -0.000698078 17 1 -0.000007614 0.000089765 0.000217895 18 1 -0.000514686 -0.000252993 -0.000739448 19 1 -0.000007614 -0.000089764 0.000217895 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437526 RMS 0.001946738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002223 at pt 67 Maximum DWI gradient std dev = 0.016379131 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895679 0.727074 0.428252 2 6 0 -1.849185 1.415583 -0.074869 3 6 0 -0.694543 0.738196 -0.671803 4 6 0 -0.694543 -0.738196 -0.671803 5 6 0 -1.849185 -1.415583 -0.074869 6 6 0 -2.895679 -0.727074 0.428252 7 1 0 -3.763982 1.230488 0.852290 8 1 0 -1.830785 2.505696 -0.073493 9 1 0 -1.830785 -2.505696 -0.073493 10 1 0 -3.763982 -1.230488 0.852290 11 6 0 0.395810 -1.445490 -1.063236 12 6 0 0.395810 1.445490 -1.063236 13 1 0 0.491709 2.507587 -0.871914 14 8 0 1.374753 0.000000 1.738310 15 16 0 1.801196 0.000000 0.387493 16 8 0 3.090268 0.000000 -0.207123 17 1 0 1.154317 1.089965 -1.752674 18 1 0 0.491709 -2.507587 -0.871914 19 1 0 1.154318 -1.089965 -1.752674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349935 0.000000 3 C 2.460740 1.465736 0.000000 4 C 2.863937 2.515610 1.476392 0.000000 5 C 2.437059 2.831166 2.515610 1.465736 0.000000 6 C 1.454148 2.437059 2.863937 2.460740 1.349935 7 H 1.089580 2.135493 3.462176 3.952218 3.395255 8 H 2.132896 1.090269 2.184737 3.488819 3.921322 9 H 3.440428 3.921322 3.488818 2.184737 1.090269 10 H 2.183072 3.395255 3.952218 3.462176 2.135493 11 C 4.216452 3.768636 2.471958 1.357334 2.453114 12 C 3.684367 2.453114 1.357334 2.471958 3.768635 13 H 4.041665 2.703246 2.139622 3.461553 4.637492 14 O 4.525646 3.960464 3.261222 3.261222 3.960464 15 S 4.752992 3.942454 2.809939 2.809939 3.942454 16 O 6.063324 5.139997 3.884026 3.884026 5.139997 17 H 4.614174 3.455732 2.170325 2.815802 4.256034 18 H 4.860850 4.637492 3.461553 2.139622 2.703246 19 H 4.945760 4.256034 2.815802 2.170325 3.455732 6 7 8 9 10 6 C 0.000000 7 H 2.183072 0.000000 8 H 3.440428 2.494089 0.000000 9 H 2.132896 4.307365 5.011392 0.000000 10 H 1.089580 2.460975 4.307365 2.494089 0.000000 11 C 3.684367 5.304146 4.642110 2.657320 4.584685 12 C 4.216452 4.584685 2.657320 4.642110 5.304146 13 H 4.860850 4.766001 2.455903 5.582514 5.920894 14 O 4.525646 5.357773 4.453831 4.453831 5.357773 15 S 4.752992 5.718509 4.436475 4.436475 5.718509 16 O 6.063324 7.043948 5.523869 5.523869 7.043948 17 H 4.945760 5.567338 3.706046 4.965809 6.029926 18 H 4.041665 5.920894 5.582514 2.455902 4.766001 19 H 4.614174 6.029926 4.965809 3.706046 5.567338 11 12 13 14 15 11 C 0.000000 12 C 2.890981 0.000000 13 H 3.958866 1.083443 0.000000 14 O 3.300974 3.300974 3.725725 0.000000 15 S 2.483781 2.483781 3.096588 1.416531 0.000000 16 O 3.175292 3.175292 3.671846 2.593782 1.419604 17 H 2.734811 1.084923 1.795673 3.663821 2.487326 18 H 1.083443 3.958866 5.015174 3.725725 3.096588 19 H 1.084923 2.734811 3.762601 3.663821 2.487326 16 17 18 19 16 O 0.000000 17 H 2.706411 0.000000 18 H 3.671845 3.762601 0.000000 19 H 2.706410 2.179929 1.795673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442856 0.6929155 0.6487667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831204912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146249483544E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040116 0.000096482 0.000264025 2 6 -0.000241514 0.000113934 0.000211557 3 6 0.000048705 0.000396870 -0.000487289 4 6 0.000048701 -0.000396868 -0.000487291 5 6 -0.000241515 -0.000113936 0.000211560 6 6 -0.000040119 -0.000096484 0.000264026 7 1 0.000001736 -0.000009263 0.000046639 8 1 -0.000022648 0.000010056 0.000046225 9 1 -0.000022648 -0.000010057 0.000046225 10 1 0.000001736 0.000009263 0.000046638 11 6 -0.003696816 -0.002621162 -0.004948637 12 6 -0.003696812 0.002621163 -0.004948637 13 1 -0.000577215 0.000255149 -0.000832198 14 8 -0.000257476 0.000000001 0.002441275 15 16 0.008398897 -0.000000001 0.009317517 16 8 0.000956250 0.000000001 -0.000692368 17 1 -0.000020966 0.000096670 0.000166465 18 1 -0.000577214 -0.000255150 -0.000832198 19 1 -0.000020966 -0.000096668 0.000166465 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317517 RMS 0.002128685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093420 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895720 0.727455 0.428985 2 6 0 -1.850016 1.415811 -0.074238 3 6 0 -0.694215 0.739432 -0.673277 4 6 0 -0.694215 -0.739432 -0.673277 5 6 0 -1.850016 -1.415811 -0.074238 6 6 0 -2.895720 -0.727455 0.428985 7 1 0 -3.763916 1.230266 0.853932 8 1 0 -1.831467 2.505973 -0.072031 9 1 0 -1.831467 -2.505973 -0.072031 10 1 0 -3.763916 -1.230267 0.853932 11 6 0 0.385219 -1.452303 -1.076859 12 6 0 0.385219 1.452303 -1.076859 13 1 0 0.473002 2.517268 -0.898764 14 8 0 1.374357 0.000000 1.743497 15 16 0 1.809876 0.000000 0.397178 16 8 0 3.092284 0.000000 -0.208480 17 1 0 1.155703 1.091414 -1.749406 18 1 0 0.473003 -2.517268 -0.898763 19 1 0 1.155703 -1.091414 -1.749406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349283 0.000000 3 C 2.462062 1.467042 0.000000 4 C 2.865896 2.517895 1.478864 0.000000 5 C 2.437277 2.831622 2.517895 1.467042 0.000000 6 C 1.454909 2.437277 2.865896 2.462062 1.349283 7 H 1.089570 2.135167 3.463574 3.954130 3.395031 8 H 2.132318 1.090322 2.185292 3.491058 3.921828 9 H 3.440742 3.921828 3.491058 2.185292 1.090322 10 H 2.183350 3.395031 3.954130 3.463574 2.135167 11 C 4.217045 3.771949 2.476239 1.355080 2.450072 12 C 3.682055 2.450072 1.355080 2.476239 3.771949 13 H 4.039138 2.699901 2.138678 3.466892 4.641699 14 O 4.526664 3.962987 3.265968 3.265968 3.962987 15 S 4.761600 3.952412 2.821898 2.821898 3.952412 16 O 6.065620 5.142846 3.885920 3.885920 5.142846 17 H 4.614313 3.456265 2.168903 2.816425 4.257548 18 H 4.862040 4.641699 3.466892 2.138678 2.699901 19 H 4.946484 4.257548 2.816425 2.168903 3.456265 6 7 8 9 10 6 C 0.000000 7 H 2.183350 0.000000 8 H 3.440742 2.493831 0.000000 9 H 2.132318 4.307116 5.011945 0.000000 10 H 1.089570 2.460533 4.307116 2.493831 0.000000 11 C 3.682055 5.304663 4.646646 2.652092 4.581765 12 C 4.217045 4.581765 2.652092 4.646646 5.304663 13 H 4.862040 4.762330 2.448304 5.588114 5.921776 14 O 4.526664 5.357866 4.455710 4.455710 5.357866 15 S 4.761600 5.726197 4.445158 4.445158 5.726197 16 O 6.065620 7.046258 5.526467 5.526467 7.046258 17 H 4.946483 5.567701 3.706446 4.967692 6.030773 18 H 4.039138 5.921776 5.588114 2.448304 4.762330 19 H 4.614313 6.030773 4.967692 3.706446 5.567701 11 12 13 14 15 11 C 0.000000 12 C 2.904606 0.000000 13 H 3.974534 1.083317 0.000000 14 O 3.322949 3.322949 3.759072 0.000000 15 S 2.512293 2.512293 3.131028 1.415010 0.000000 16 O 3.192408 3.192408 3.697806 2.600286 1.418236 17 H 2.741617 1.084530 1.795197 3.665975 2.495386 18 H 1.083317 3.974534 5.034536 3.759072 3.131028 19 H 1.084530 2.741617 3.769915 3.665974 2.495386 16 17 18 19 16 O 0.000000 17 H 2.704808 0.000000 18 H 3.697805 3.769915 0.000000 19 H 2.704808 2.182829 1.795197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295223 0.6906362 0.6473347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674202797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493538171497E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053363 0.000078819 0.000306049 2 6 -0.000255218 0.000074683 0.000185834 3 6 -0.000016930 0.000349913 -0.000533078 4 6 -0.000016932 -0.000349912 -0.000533077 5 6 -0.000255220 -0.000074684 0.000185834 6 6 -0.000053365 -0.000078821 0.000306050 7 1 0.000004504 -0.000007573 0.000055059 8 1 -0.000021151 0.000006564 0.000046267 9 1 -0.000021151 -0.000006564 0.000046268 10 1 0.000004504 0.000007573 0.000055059 11 6 -0.003762041 -0.002451497 -0.005135813 12 6 -0.003762039 0.002451498 -0.005135812 13 1 -0.000601929 0.000234622 -0.000875651 14 8 -0.000121259 0.000000000 0.002631708 15 16 0.008638792 0.000000000 0.009674514 16 8 0.000979502 0.000000000 -0.000618254 17 1 -0.000042387 0.000097599 0.000107347 18 1 -0.000601929 -0.000234622 -0.000875651 19 1 -0.000042386 -0.000097599 0.000107347 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674514 RMS 0.002189453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585249 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895811 0.727751 0.429829 2 6 0 -1.850831 1.415942 -0.073708 3 6 0 -0.694185 0.740444 -0.674835 4 6 0 -0.694185 -0.740444 -0.674835 5 6 0 -1.850831 -1.415942 -0.073708 6 6 0 -2.895811 -0.727751 0.429829 7 1 0 -3.763754 1.230092 0.855812 8 1 0 -1.832099 2.506141 -0.070600 9 1 0 -1.832099 -2.506141 -0.070600 10 1 0 -3.763754 -1.230092 0.855812 11 6 0 0.374832 -1.458468 -1.090700 12 6 0 0.374832 1.458468 -1.090700 13 1 0 0.454065 2.526187 -0.926344 14 8 0 1.374280 0.000000 1.748946 15 16 0 1.818571 0.000000 0.406982 16 8 0 3.094296 0.000000 -0.209632 17 1 0 1.155929 1.093033 -1.747758 18 1 0 0.454065 -2.526186 -0.926344 19 1 0 1.155930 -1.093033 -1.747758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348755 0.000000 3 C 2.463250 1.468156 0.000000 4 C 2.867583 2.519759 1.480888 0.000000 5 C 2.437407 2.831885 2.519759 1.468156 0.000000 6 C 1.455502 2.437407 2.867583 2.463250 1.348755 7 H 1.089556 2.134905 3.464807 3.955773 3.394816 8 H 2.131803 1.090364 2.185780 3.492888 3.922130 9 H 3.440926 3.922130 3.492888 2.185780 1.090364 10 H 2.183560 3.394816 3.955773 3.464807 2.134905 11 C 4.217661 3.774928 2.480112 1.353255 2.447377 12 C 3.680089 2.447377 1.353255 2.480112 3.774928 13 H 4.036737 2.696697 2.137899 3.471687 4.645418 14 O 4.528064 3.965892 3.271318 3.271318 3.965892 15 S 4.770277 3.962382 2.834172 2.834172 3.962382 16 O 6.067941 5.145643 3.888092 3.888092 5.145643 17 H 4.614316 3.456490 2.167581 2.817042 4.258874 18 H 4.863022 4.645418 3.471687 2.137899 2.696697 19 H 4.947094 4.258874 2.817042 2.167581 3.456490 6 7 8 9 10 6 C 0.000000 7 H 2.183560 0.000000 8 H 3.440926 2.493558 0.000000 9 H 2.131803 4.306851 5.012283 0.000000 10 H 1.089556 2.460184 4.306851 2.493558 0.000000 11 C 3.680089 5.305200 4.650729 2.647407 4.579187 12 C 4.217661 4.579187 2.647407 4.650729 5.305200 13 H 4.863022 4.758774 2.441156 5.593136 5.922474 14 O 4.528064 5.358190 4.457842 4.457842 5.358190 15 S 4.770277 5.733840 4.453788 4.453788 5.733841 16 O 6.067941 7.048485 5.528964 5.528964 7.048485 17 H 4.947094 5.567822 3.706487 4.969430 6.031481 18 H 4.036737 5.922474 5.593136 2.441156 4.758774 19 H 4.614316 6.031482 4.969430 3.706487 5.567822 11 12 13 14 15 11 C 0.000000 12 C 2.916937 0.000000 13 H 3.988830 1.083195 0.000000 14 O 3.345088 3.345088 3.792834 0.000000 15 S 2.540584 2.540584 3.165637 1.413599 0.000000 16 O 3.209189 3.209189 3.723723 2.606623 1.416928 17 H 2.748090 1.084151 1.794788 3.670060 2.505339 18 H 1.083195 3.988830 5.052373 3.792834 3.165637 19 H 1.084151 2.748090 3.777047 3.670060 2.505339 16 17 18 19 16 O 0.000000 17 H 2.705147 0.000000 18 H 3.723723 3.777047 0.000000 19 H 2.705146 2.186067 1.794788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150230 0.6882727 0.6459291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518416288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480893317842E-03 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063086 0.000059803 0.000342657 2 6 -0.000259117 0.000038556 0.000154543 3 6 -0.000099383 0.000293299 -0.000579319 4 6 -0.000099385 -0.000293299 -0.000579319 5 6 -0.000259118 -0.000038557 0.000154545 6 6 -0.000063087 -0.000059804 0.000342658 7 1 0.000007261 -0.000005827 0.000061913 8 1 -0.000019187 0.000003306 0.000044240 9 1 -0.000019187 -0.000003306 0.000044240 10 1 0.000007260 0.000005827 0.000061913 11 6 -0.003681512 -0.002168899 -0.005139618 12 6 -0.003681511 0.002168899 -0.005139617 13 1 -0.000596278 0.000200416 -0.000879599 14 8 0.000053356 0.000000000 0.002730709 15 16 0.008533586 0.000000000 0.009660235 16 8 0.000965907 0.000000001 -0.000497860 17 1 -0.000065120 0.000090640 0.000048640 18 1 -0.000596278 -0.000200416 -0.000879599 19 1 -0.000065120 -0.000090639 0.000048640 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660235 RMS 0.002167577 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= -0.0001837988 Current lowest Hessian eigenvalue = 0.0000546838 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895937 0.727982 0.430797 2 6 0 -1.851646 1.415993 -0.073266 3 6 0 -0.694466 0.741268 -0.676546 4 6 0 -0.694466 -0.741268 -0.676546 5 6 0 -1.851646 -1.415993 -0.073266 6 6 0 -2.895937 -0.727982 0.430796 7 1 0 -3.763492 1.229960 0.857948 8 1 0 -1.832691 2.506220 -0.069212 9 1 0 -1.832690 -2.506220 -0.069212 10 1 0 -3.763492 -1.229960 0.857948 11 6 0 0.364619 -1.463934 -1.104765 12 6 0 0.364619 1.463934 -1.104765 13 1 0 0.435171 2.534197 -0.954387 14 8 0 1.374590 0.000000 1.754673 15 16 0 1.827259 0.000000 0.416894 16 8 0 3.096308 0.000000 -0.210533 17 1 0 1.155077 1.094571 -1.747686 18 1 0 0.435171 -2.534197 -0.954387 19 1 0 1.155077 -1.094571 -1.747686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348325 0.000000 3 C 2.464317 1.469104 0.000000 4 C 2.869038 2.521267 1.482536 0.000000 5 C 2.437468 2.831986 2.521267 1.469104 0.000000 6 C 1.455964 2.437468 2.869038 2.464317 1.348325 7 H 1.089538 2.134695 3.465893 3.957188 3.394611 8 H 2.131345 1.090399 2.186199 3.494365 3.922261 9 H 3.441012 3.922261 3.494365 2.186199 1.090399 10 H 2.183724 3.394611 3.957188 3.465893 2.134695 11 C 4.218255 3.777539 2.483535 1.351768 2.445019 12 C 3.678424 2.445019 1.351768 2.483535 3.777539 13 H 4.034529 2.693750 2.137257 3.475909 4.648646 14 O 4.529902 3.969256 3.277391 3.277391 3.969256 15 S 4.778989 3.972359 2.846785 2.846785 3.972359 16 O 6.070277 5.148410 3.890580 3.890580 5.148410 17 H 4.614205 3.456498 2.166327 2.817526 4.259929 18 H 4.863828 4.648646 3.475909 2.137257 2.693750 19 H 4.947545 4.259929 2.817526 2.166327 3.456498 6 7 8 9 10 6 C 0.000000 7 H 2.183724 0.000000 8 H 3.441012 2.493283 0.000000 9 H 2.131345 4.306584 5.012440 0.000000 10 H 1.089538 2.459920 4.306584 2.493283 0.000000 11 C 3.678424 5.305715 4.654316 2.643274 4.576930 12 C 4.218255 4.576930 2.643274 4.654316 5.305715 13 H 4.863828 4.755456 2.434648 5.597547 5.923024 14 O 4.529902 5.358807 4.460307 4.460307 5.358807 15 S 4.778989 5.741414 4.462361 4.462361 5.741414 16 O 6.070277 7.050625 5.531377 5.531377 7.050625 17 H 4.947545 5.567763 3.706316 4.970888 6.032006 18 H 4.034529 5.923024 5.597547 2.434648 4.755456 19 H 4.614205 6.032006 4.970888 3.706316 5.567763 11 12 13 14 15 11 C 0.000000 12 C 2.927868 0.000000 13 H 4.001580 1.083076 0.000000 14 O 3.367422 3.367422 3.826705 0.000000 15 S 2.568631 2.568631 3.200075 1.412290 0.000000 16 O 3.225659 3.225660 3.749283 2.612728 1.415680 17 H 2.753928 1.083790 1.794467 3.675975 2.517007 18 H 1.083076 4.001580 5.068394 3.826705 3.200075 19 H 1.083790 2.753928 3.783589 3.675975 2.517007 16 17 18 19 16 O 0.000000 17 H 2.707269 0.000000 18 H 3.749283 3.783589 0.000000 19 H 2.707268 2.189142 1.794467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007921 0.6858235 0.6445517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5370404466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143028424162E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067230 0.000043112 0.000374421 2 6 -0.000258544 0.000010419 0.000122223 3 6 -0.000190112 0.000238121 -0.000631134 4 6 -0.000190113 -0.000238121 -0.000631134 5 6 -0.000258545 -0.000010419 0.000122223 6 6 -0.000067231 -0.000043113 0.000374422 7 1 0.000009962 -0.000004269 0.000067576 8 1 -0.000017160 0.000000720 0.000040930 9 1 -0.000017160 -0.000000720 0.000040931 10 1 0.000009962 0.000004269 0.000067576 11 6 -0.003508793 -0.001828144 -0.005014957 12 6 -0.003508791 0.001828145 -0.005014956 13 1 -0.000567719 0.000159812 -0.000853434 14 8 0.000250603 0.000000000 0.002762757 15 16 0.008190168 0.000000000 0.009385721 16 8 0.000930091 0.000000000 -0.000349083 17 1 -0.000085835 0.000076576 -0.000005324 18 1 -0.000567719 -0.000159813 -0.000853434 19 1 -0.000085835 -0.000076575 -0.000005324 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385721 RMS 0.002090462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896084 0.728163 0.431904 2 6 0 -1.852479 1.415983 -0.072906 3 6 0 -0.695083 0.741935 -0.678483 4 6 0 -0.695083 -0.741935 -0.678483 5 6 0 -1.852479 -1.415983 -0.072906 6 6 0 -2.896083 -0.728163 0.431904 7 1 0 -3.763121 1.229864 0.860374 8 1 0 -1.833251 2.506229 -0.067876 9 1 0 -1.833251 -2.506229 -0.067876 10 1 0 -3.763121 -1.229865 0.860374 11 6 0 0.354563 -1.468654 -1.119056 12 6 0 0.354563 1.468654 -1.119056 13 1 0 0.416585 2.541191 -0.982633 14 8 0 1.375359 0.000000 1.760698 15 16 0 1.835912 0.000000 0.426899 16 8 0 3.098328 0.000000 -0.211138 17 1 0 1.153205 1.095803 -1.749154 18 1 0 0.416585 -2.541191 -0.982633 19 1 0 1.153205 -1.095803 -1.749154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347976 0.000000 3 C 2.465269 1.469908 0.000000 4 C 2.870287 2.522478 1.483869 0.000000 5 C 2.437479 2.831965 2.522478 1.469908 0.000000 6 C 1.456325 2.437479 2.870287 2.465269 1.347976 7 H 1.089516 2.134527 3.466845 3.958400 3.394418 8 H 2.130941 1.090427 2.186550 3.495545 3.922262 9 H 3.441029 3.922262 3.495545 2.186550 1.090427 10 H 2.183852 3.394418 3.958400 3.466845 2.134527 11 C 4.218789 3.779761 2.486476 1.350549 2.442998 12 C 3.677024 2.442998 1.350549 2.486476 3.779761 13 H 4.032587 2.691161 2.136735 3.479544 4.651395 14 O 4.532233 3.973167 3.284326 3.284326 3.973167 15 S 4.787695 3.982341 2.859767 2.859767 3.982341 16 O 6.072618 5.151175 3.893436 3.893436 5.151175 17 H 4.613991 3.456365 2.165116 2.817762 4.260635 18 H 4.864500 4.651395 3.479544 2.136735 2.691161 19 H 4.947787 4.260635 2.817762 2.165116 3.456365 6 7 8 9 10 6 C 0.000000 7 H 2.183852 0.000000 8 H 3.441029 2.493021 0.000000 9 H 2.130941 4.306325 5.012457 0.000000 10 H 1.089516 2.459729 4.306325 2.493021 0.000000 11 C 3.677024 5.306173 4.657382 2.639711 4.574985 12 C 4.218789 4.574985 2.639711 4.657382 5.306173 13 H 4.864500 4.752494 2.428944 5.601338 5.923468 14 O 4.532233 5.359770 4.463188 4.463188 5.359770 15 S 4.787695 5.748882 4.470877 4.470877 5.748882 16 O 6.072618 7.052673 5.533731 5.533731 7.052673 17 H 4.947787 5.567573 3.706065 4.971946 6.032299 18 H 4.032587 5.923468 5.601338 2.428944 4.752494 19 H 4.613991 6.032299 4.971946 3.706065 5.567573 11 12 13 14 15 11 C 0.000000 12 C 2.937308 0.000000 13 H 4.012644 1.082955 0.000000 14 O 3.389978 3.389979 3.860410 0.000000 15 S 2.596404 2.596404 3.234025 1.411074 0.000000 16 O 3.241836 3.241836 3.774202 2.618542 1.414491 17 H 2.758857 1.083453 1.794244 3.683640 2.530233 18 H 1.082955 4.012644 5.082381 3.860410 3.234025 19 H 1.083453 2.758857 3.789180 3.683640 2.530233 16 17 18 19 16 O 0.000000 17 H 2.711048 0.000000 18 H 3.774202 3.789180 0.000000 19 H 2.711048 2.191605 1.794244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868263 0.6832870 0.6432032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2233423623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233486322907E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065075 0.000029925 0.000402065 2 6 -0.000256528 -0.000007961 0.000090135 3 6 -0.000283570 0.000189219 -0.000689089 4 6 -0.000283571 -0.000189218 -0.000689089 5 6 -0.000256528 0.000007961 0.000090135 6 6 -0.000065075 -0.000029926 0.000402065 7 1 0.000012683 -0.000003033 0.000072437 8 1 -0.000015335 -0.000001042 0.000036843 9 1 -0.000015335 0.000001042 0.000036843 10 1 0.000012683 0.000003033 0.000072437 11 6 -0.003279786 -0.001468630 -0.004801189 12 6 -0.003279785 0.001468630 -0.004801189 13 1 -0.000523245 0.000118335 -0.000805620 14 8 0.000457273 0.000000000 0.002746634 15 16 0.007687738 0.000000000 0.008932992 16 8 0.000882501 0.000000000 -0.000186162 17 1 -0.000102900 0.000057344 -0.000052314 18 1 -0.000523245 -0.000118335 -0.000805620 19 1 -0.000102900 -0.000057343 -0.000052314 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932992 RMS 0.001977866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95408 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896232 0.728305 0.433170 2 6 0 -1.853347 1.415933 -0.072631 3 6 0 -0.696071 0.742469 -0.680721 4 6 0 -0.696071 -0.742469 -0.680721 5 6 0 -1.853347 -1.415933 -0.072631 6 6 0 -2.896232 -0.728305 0.433170 7 1 0 -3.762622 1.229797 0.863134 8 1 0 -1.833795 2.506189 -0.066606 9 1 0 -1.833795 -2.506189 -0.066606 10 1 0 -3.762622 -1.229797 0.863134 11 6 0 0.344661 -1.472594 -1.133561 12 6 0 0.344661 1.472594 -1.133561 13 1 0 0.398556 2.547096 -1.010830 14 8 0 1.376663 0.000000 1.767046 15 16 0 1.844496 0.000000 0.436976 16 8 0 3.100366 0.000000 -0.211399 17 1 0 1.150364 1.096533 -1.752127 18 1 0 0.398556 -2.547096 -1.010830 19 1 0 1.150365 -1.096533 -1.752127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.466103 1.470583 0.000000 4 C 2.871348 2.523443 1.484939 0.000000 5 C 2.437458 2.831866 2.523443 1.470583 0.000000 6 C 1.456609 2.437458 2.871348 2.466103 1.347694 7 H 1.089493 2.134394 3.467667 3.959427 3.394242 8 H 2.130592 1.090448 2.186838 3.496475 3.922176 9 H 3.441003 3.922176 3.496475 2.186838 1.090448 10 H 2.183956 3.394242 3.959427 3.467667 2.134394 11 C 4.219240 3.781587 2.488914 1.349544 2.441315 12 C 3.675867 2.441315 1.349544 2.488914 3.781587 13 H 4.030976 2.689017 2.136318 3.482588 4.653696 14 O 4.535116 3.977718 3.292271 3.292271 3.977718 15 S 4.796347 3.992319 2.873150 2.873150 3.992319 16 O 6.074955 5.153968 3.896723 3.896723 5.153968 17 H 4.613682 3.456154 2.163930 2.817652 4.260924 18 H 4.865081 4.653696 3.482588 2.136318 2.689017 19 H 4.947777 4.260924 2.817652 2.163930 3.456154 6 7 8 9 10 6 C 0.000000 7 H 2.183956 0.000000 8 H 3.441003 2.492784 0.000000 9 H 2.130592 4.306087 5.012378 0.000000 10 H 1.089493 2.459594 4.306087 2.492784 0.000000 11 C 3.675867 5.306551 4.659912 2.636737 4.573349 12 C 4.219240 4.573349 2.636737 4.659912 5.306551 13 H 4.865081 4.749992 2.424175 5.604520 5.923856 14 O 4.535116 5.361129 4.466576 4.466576 5.361129 15 S 4.796347 5.756196 4.479331 4.479331 5.756196 16 O 6.074955 7.054617 5.536053 5.536053 7.054617 17 H 4.947777 5.567296 3.705849 4.972504 6.032316 18 H 4.030976 5.923856 5.604520 2.424175 4.749992 19 H 4.613682 6.032316 4.972504 3.705849 5.567296 11 12 13 14 15 11 C 0.000000 12 C 2.945188 0.000000 13 H 4.021924 1.082831 0.000000 14 O 3.412783 3.412783 3.893711 0.000000 15 S 2.623858 2.623858 3.267198 1.409949 0.000000 16 O 3.257733 3.257733 3.798231 2.624005 1.413364 17 H 2.762643 1.083145 1.794121 3.692991 2.544873 18 H 1.082831 4.021924 5.094192 3.893711 3.267198 19 H 1.083145 2.762643 3.793517 3.692990 2.544873 16 17 18 19 16 O 0.000000 17 H 2.716382 0.000000 18 H 3.798231 3.793517 0.000000 19 H 2.716382 2.193066 1.794121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731176 0.6806623 0.6418834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108500512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318277027156E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056673 0.000020279 0.000426296 2 6 -0.000254804 -0.000017005 0.000057863 3 6 -0.000375073 0.000148177 -0.000750911 4 6 -0.000375073 -0.000148177 -0.000750911 5 6 -0.000254804 0.000017005 0.000057863 6 6 -0.000056673 -0.000020279 0.000426296 7 1 0.000015517 -0.000002156 0.000076800 8 1 -0.000013886 -0.000002001 0.000032193 9 1 -0.000013886 0.000002001 0.000032193 10 1 0.000015517 0.000002157 0.000076800 11 6 -0.003019680 -0.001118761 -0.004527524 12 6 -0.003019680 0.001118761 -0.004527524 13 1 -0.000469119 0.000079893 -0.000743545 14 8 0.000662459 0.000000000 0.002696406 15 16 0.007085979 0.000000001 0.008363935 16 8 0.000830343 0.000000000 -0.000020350 17 1 -0.000115672 0.000035395 -0.000091167 18 1 -0.000469119 -0.000079894 -0.000743545 19 1 -0.000115672 -0.000035395 -0.000091166 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363935 RMS 0.001844304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660180 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19833 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896362 0.728418 0.434619 2 6 0 -1.854267 1.415866 -0.072451 3 6 0 -0.697466 0.742894 -0.683336 4 6 0 -0.697466 -0.742894 -0.683336 5 6 0 -1.854266 -1.415866 -0.072451 6 6 0 -2.896362 -0.728418 0.434619 7 1 0 -3.761968 1.229749 0.866286 8 1 0 -1.834339 2.506123 -0.065426 9 1 0 -1.834339 -2.506123 -0.065426 10 1 0 -3.761968 -1.229749 0.866286 11 6 0 0.334917 -1.475735 -1.148256 12 6 0 0.334917 1.475735 -1.148256 13 1 0 0.381307 2.551881 -1.038733 14 8 0 1.378577 0.000000 1.773742 15 16 0 1.852972 0.000000 0.447099 16 8 0 3.102434 0.000000 -0.211270 17 1 0 1.146606 1.096608 -1.756558 18 1 0 0.381307 -2.551881 -1.038733 19 1 0 1.146606 -1.096608 -1.756558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347467 0.000000 3 C 2.466815 1.471142 0.000000 4 C 2.872233 2.524205 1.485788 0.000000 5 C 2.437424 2.831732 2.524205 1.471142 0.000000 6 C 1.456835 2.437424 2.872233 2.466815 1.347467 7 H 1.089470 2.134290 3.468361 3.960281 3.394088 8 H 2.130299 1.090462 2.187069 3.497200 3.922046 9 H 3.440958 3.922046 3.497200 2.187069 1.090462 10 H 2.184039 3.394088 3.960281 3.468361 2.134290 11 C 4.219590 3.783019 2.490839 1.348711 2.439972 12 C 3.674934 2.439972 1.348711 2.490839 3.783019 13 H 4.029751 2.687381 2.135999 3.485054 4.655589 14 O 4.538606 3.983011 3.301375 3.301375 3.983011 15 S 4.804885 4.002277 2.886955 2.886955 4.002277 16 O 6.077278 5.156823 3.900510 3.900509 5.156823 17 H 4.613286 3.455919 2.162758 2.817122 4.260748 18 H 4.865618 4.655589 3.485054 2.135999 2.687381 19 H 4.947480 4.260748 2.817122 2.162758 3.455919 6 7 8 9 10 6 C 0.000000 7 H 2.184039 0.000000 8 H 3.440958 2.492584 0.000000 9 H 2.130299 4.305878 5.012247 0.000000 10 H 1.089470 2.459498 4.305878 2.492584 0.000000 11 C 3.674934 5.306834 4.661908 2.634367 4.572019 12 C 4.219590 4.572019 2.634367 4.661908 5.306834 13 H 4.865618 4.748037 2.420435 5.607122 5.924234 14 O 4.538606 5.362925 4.470572 4.470572 5.362925 15 S 4.804885 5.763294 4.487716 4.487716 5.763294 16 O 6.077278 7.056445 5.538379 5.538379 7.056445 17 H 4.947480 5.566968 3.705765 4.972487 6.032027 18 H 4.029751 5.924234 5.607122 2.420435 4.748037 19 H 4.613286 6.032027 4.972487 3.705765 5.566968 11 12 13 14 15 11 C 0.000000 12 C 2.951470 0.000000 13 H 4.029372 1.082700 0.000000 14 O 3.435854 3.435854 3.926405 0.000000 15 S 2.650932 2.650932 3.299332 1.408912 0.000000 16 O 3.273360 3.273360 3.821168 2.629060 1.412305 17 H 2.765108 1.082870 1.794095 3.703967 2.560782 18 H 1.082700 4.029372 5.103763 3.926405 3.299332 19 H 1.082870 2.765108 3.796371 3.703967 2.560781 16 17 18 19 16 O 0.000000 17 H 2.723183 0.000000 18 H 3.821168 3.796371 0.000000 19 H 2.723182 2.193216 1.794095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596553 0.6779502 0.6405915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995241587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396800741629E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042549 0.000013773 0.000447638 2 6 -0.000254307 -0.000018510 0.000024394 3 6 -0.000460129 0.000114925 -0.000812738 4 6 -0.000460130 -0.000114925 -0.000812738 5 6 -0.000254307 0.000018510 0.000024394 6 6 -0.000042550 -0.000013773 0.000447638 7 1 0.000018546 -0.000001618 0.000080834 8 1 -0.000012954 -0.000002306 0.000026991 9 1 -0.000012954 0.000002306 0.000026991 10 1 0.000018546 0.000001618 0.000080835 11 6 -0.002746929 -0.000798910 -0.004216273 12 6 -0.002746929 0.000798910 -0.004216272 13 1 -0.000410771 0.000046955 -0.000673536 14 8 0.000857321 0.000000000 0.002622353 15 16 0.006430814 0.000000000 0.007726211 16 8 0.000778144 0.000000000 0.000139659 17 1 -0.000124045 0.000013172 -0.000121421 18 1 -0.000410771 -0.000046955 -0.000673536 19 1 -0.000124046 -0.000013172 -0.000121421 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726211 RMS 0.001700569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331716 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44258 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896450 0.728509 0.436273 2 6 0 -1.855258 1.415800 -0.072388 3 6 0 -0.699302 0.743227 -0.686394 4 6 0 -0.699301 -0.743227 -0.686394 5 6 0 -1.855258 -1.415800 -0.072388 6 6 0 -2.896450 -0.728510 0.436273 7 1 0 -3.761125 1.229712 0.869895 8 1 0 -1.834908 2.506051 -0.064375 9 1 0 -1.834908 -2.506051 -0.064375 10 1 0 -3.761125 -1.229712 0.869895 11 6 0 0.325343 -1.478081 -1.163097 12 6 0 0.325343 1.478081 -1.163097 13 1 0 0.365017 2.555559 -1.066111 14 8 0 1.381175 0.000000 1.780805 15 16 0 1.861291 0.000000 0.457229 16 8 0 3.104545 0.000000 -0.210707 17 1 0 1.141991 1.095927 -1.762373 18 1 0 0.365017 -2.555559 -1.066111 19 1 0 1.141991 -1.095927 -1.762373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.467400 1.471596 0.000000 4 C 2.872952 2.524805 1.486454 0.000000 5 C 2.437392 2.831600 2.524805 1.471596 0.000000 6 C 1.457019 2.437392 2.872952 2.467400 1.347288 7 H 1.089447 2.134210 3.468928 3.960970 3.393959 8 H 2.130064 1.090470 2.187249 3.497759 3.921912 9 H 3.440915 3.921912 3.497759 2.187249 1.090470 10 H 2.184107 3.393959 3.960970 3.468928 2.134210 11 C 4.219832 3.784074 2.492258 1.348018 2.438964 12 C 3.674207 2.438964 1.348018 2.492258 3.784074 13 H 4.028950 2.686291 2.135769 3.486969 4.657124 14 O 4.542749 3.989150 3.311773 3.311773 3.989150 15 S 4.813239 4.012197 2.901189 2.901189 4.012197 16 O 6.079577 5.159775 3.904858 3.904858 5.159774 17 H 4.612813 3.455701 2.161593 2.816128 4.260085 18 H 4.866152 4.657124 3.486969 2.135769 2.686291 19 H 4.946880 4.260085 2.816128 2.161593 3.455701 6 7 8 9 10 6 C 0.000000 7 H 2.184107 0.000000 8 H 3.440915 2.492431 0.000000 9 H 2.130064 4.305705 5.012101 0.000000 10 H 1.089447 2.459425 4.305705 2.492431 0.000000 11 C 3.674207 5.307016 4.663387 2.632603 4.570991 12 C 4.219832 4.570991 2.632603 4.663387 5.307016 13 H 4.866152 4.746687 2.417767 5.609193 5.924648 14 O 4.542749 5.365184 4.475285 4.475285 5.365184 15 S 4.813239 5.770099 4.496026 4.496026 5.770099 16 O 6.079577 7.058138 5.540749 5.540749 7.058138 17 H 4.946880 5.566621 3.705883 4.971858 6.031416 18 H 4.028950 5.924648 5.609193 2.417767 4.746687 19 H 4.612813 6.031416 4.971858 3.705883 5.566621 11 12 13 14 15 11 C 0.000000 12 C 2.956162 0.000000 13 H 4.035001 1.082562 0.000000 14 O 3.459200 3.459201 3.958332 0.000000 15 S 2.677558 2.677558 3.330208 1.407965 0.000000 16 O 3.288729 3.288729 3.842865 2.633653 1.411318 17 H 2.766146 1.082630 1.794156 3.716501 2.577806 18 H 1.082562 4.035001 5.111119 3.958332 3.330208 19 H 1.082630 2.766146 3.797608 3.716501 2.577806 16 17 18 19 16 O 0.000000 17 H 2.731363 0.000000 18 H 3.842865 3.797608 0.000000 19 H 2.731363 2.191854 1.794156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464261 0.6751543 0.6393260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892468449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468888330107E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023642 0.000009709 0.000466367 2 6 -0.000255322 -0.000014956 -0.000011267 3 6 -0.000534625 0.000088674 -0.000870022 4 6 -0.000534625 -0.000088674 -0.000870023 5 6 -0.000255323 0.000014956 -0.000011267 6 6 -0.000023642 -0.000009709 0.000466367 7 1 0.000021795 -0.000001358 0.000084571 8 1 -0.000012646 -0.000002144 0.000021151 9 1 -0.000012646 0.000002144 0.000021151 10 1 0.000021795 0.000001358 0.000084571 11 6 -0.002475294 -0.000522835 -0.003885108 12 6 -0.002475293 0.000522835 -0.003885108 13 1 -0.000352679 0.000020749 -0.000600749 14 8 0.001034801 0.000000000 0.002532054 15 16 0.005757870 0.000000001 0.007057217 16 8 0.000728665 0.000000000 0.000287095 17 1 -0.000128255 -0.000007137 -0.000143126 18 1 -0.000352679 -0.000020749 -0.000600749 19 1 -0.000128254 0.000007137 -0.000143126 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057217 RMS 0.001554689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68683 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896471 0.728586 0.438160 2 6 0 -1.856341 1.415752 -0.072473 3 6 0 -0.701599 0.743484 -0.689953 4 6 0 -0.701599 -0.743484 -0.689953 5 6 0 -1.856341 -1.415752 -0.072473 6 6 0 -2.896471 -0.728586 0.438160 7 1 0 -3.760052 1.229680 0.874026 8 1 0 -1.835537 2.505987 -0.063515 9 1 0 -1.835537 -2.505987 -0.063515 10 1 0 -3.760052 -1.229680 0.874026 11 6 0 0.315954 -1.479665 -1.178028 12 6 0 0.315953 1.479665 -1.178028 13 1 0 0.349813 2.558188 -1.092756 14 8 0 1.384524 0.000000 1.788254 15 16 0 1.869402 0.000000 0.467323 16 8 0 3.106714 0.000000 -0.209671 17 1 0 1.136595 1.094455 -1.769469 18 1 0 0.349813 -2.558188 -1.092756 19 1 0 1.136595 -1.094455 -1.769469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873516 2.525275 1.486969 0.000000 5 C 2.437376 2.831504 2.525275 1.471956 0.000000 6 C 1.457172 2.437376 2.873516 2.467858 1.347150 7 H 1.089425 2.134150 3.469374 3.961508 3.393860 8 H 2.129886 1.090471 2.187386 3.498186 3.921804 9 H 3.440890 3.921804 3.498186 2.187386 1.090471 10 H 2.184161 3.393860 3.961508 3.469374 2.134150 11 C 4.219965 3.784779 2.493195 1.347439 2.438278 12 C 3.673670 2.438278 1.347439 2.493195 3.784779 13 H 4.028586 2.685750 2.135619 3.488375 4.658357 14 O 4.547583 3.996231 3.323581 3.323581 3.996231 15 S 4.821332 4.022051 2.915837 2.915837 4.022051 16 O 6.081838 5.162857 3.909819 3.909819 5.162857 17 H 4.612278 3.455531 2.160438 2.814664 4.258944 18 H 4.866718 4.658357 3.488375 2.135619 2.685750 19 H 4.945981 4.258944 2.814664 2.160438 3.455531 6 7 8 9 10 6 C 0.000000 7 H 2.184161 0.000000 8 H 3.440890 2.492328 0.000000 9 H 2.129886 4.305572 5.011974 0.000000 10 H 1.089425 2.459360 4.305572 2.492328 0.000000 11 C 3.673670 5.307099 4.664384 2.631423 4.570256 12 C 4.219965 4.570256 2.631423 4.664384 5.307099 13 H 4.866718 4.745962 2.416157 5.610790 5.925130 14 O 4.547583 5.367922 4.480828 4.480828 5.367922 15 S 4.821332 5.776528 4.504258 4.504258 5.776528 16 O 6.081838 7.059673 5.543210 5.543210 7.059673 17 H 4.945981 5.566283 3.706248 4.970617 6.030491 18 H 4.028586 5.925130 5.610790 2.416157 4.745962 19 H 4.612278 6.030491 4.970617 3.706248 5.566283 11 12 13 14 15 11 C 0.000000 12 C 2.959331 0.000000 13 H 4.038896 1.082418 0.000000 14 O 3.482826 3.482826 3.989383 0.000000 15 S 2.703663 2.703663 3.359662 1.407112 0.000000 16 O 3.303857 3.303857 3.863246 2.637734 1.410412 17 H 2.765746 1.082424 1.794291 3.730508 2.595781 18 H 1.082418 4.038896 5.116377 3.989382 3.359662 19 H 1.082424 2.765746 3.797206 3.730508 2.595781 16 17 18 19 16 O 0.000000 17 H 2.740834 0.000000 18 H 3.863246 3.797206 0.000000 19 H 2.740834 2.188910 1.794291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334143 0.6722815 0.6380847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9798360115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534675152085E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001146 0.000007435 0.000482391 2 6 -0.000257705 -0.000008917 -0.000049498 3 6 -0.000595123 0.000068299 -0.000918437 4 6 -0.000595123 -0.000068299 -0.000918437 5 6 -0.000257704 0.000008917 -0.000049497 6 6 -0.000001146 -0.000007435 0.000482391 7 1 0.000025229 -0.000001300 0.000087903 8 1 -0.000013017 -0.000001713 0.000014604 9 1 -0.000013017 0.000001713 0.000014604 10 1 0.000025229 0.000001300 0.000087903 11 6 -0.002214967 -0.000298343 -0.003548187 12 6 -0.002214967 0.000298343 -0.003548186 13 1 -0.000298243 0.000001481 -0.000529189 14 8 0.001189629 0.000000000 0.002430960 15 16 0.005094783 -0.000000001 0.006386371 16 8 0.000683181 0.000000001 0.000417017 17 1 -0.000128824 -0.000023824 -0.000156761 18 1 -0.000298243 -0.000001481 -0.000529189 19 1 -0.000128825 0.000023824 -0.000156762 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386371 RMS 0.001412504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631950 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93107 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896397 0.728652 0.440302 2 6 0 -1.857534 1.415730 -0.072745 3 6 0 -0.704363 0.743680 -0.694052 4 6 0 -0.704363 -0.743680 -0.694052 5 6 0 -1.857534 -1.415730 -0.072745 6 6 0 -2.896397 -0.728652 0.440302 7 1 0 -3.758707 1.229647 0.878741 8 1 0 -1.836268 2.505944 -0.062927 9 1 0 -1.836268 -2.505944 -0.062927 10 1 0 -3.758707 -1.229647 0.878741 11 6 0 0.306760 -1.480556 -1.192977 12 6 0 0.306760 1.480556 -1.192977 13 1 0 0.335748 2.559871 -1.118491 14 8 0 1.388678 0.000000 1.796094 15 16 0 1.877252 0.000000 0.477334 16 8 0 3.108952 0.000000 -0.208135 17 1 0 1.130515 1.092231 -1.777702 18 1 0 0.335748 -2.559871 -1.118491 19 1 0 1.130515 -1.092231 -1.777702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468197 1.472235 0.000000 4 C 2.873940 2.525644 1.487360 0.000000 5 C 2.437382 2.831461 2.525644 1.472235 0.000000 6 C 1.457304 2.437382 2.873940 2.468197 1.347045 7 H 1.089405 2.134107 3.469706 3.961908 3.393790 8 H 2.129761 1.090465 2.187488 3.498512 3.921745 9 H 3.440890 3.921745 3.498512 2.187488 1.090465 10 H 2.184203 3.393790 3.961908 3.469706 2.134107 11 C 4.220002 3.785177 2.493696 1.346953 2.437887 12 C 3.673306 2.437887 1.346953 2.493696 3.785177 13 H 4.028642 2.685727 2.135540 3.489331 4.659343 14 O 4.553128 4.004341 3.336872 3.336872 4.004341 15 S 4.829082 4.031812 2.930861 2.930861 4.031812 16 O 6.084046 5.166101 3.915424 3.915424 5.166101 17 H 4.611698 3.455426 2.159298 2.812765 4.257369 18 H 4.867338 4.659343 3.489331 2.135540 2.685727 19 H 4.944814 4.257369 2.812765 2.159298 3.455426 6 7 8 9 10 6 C 0.000000 7 H 2.184203 0.000000 8 H 3.440890 2.492277 0.000000 9 H 2.129761 4.305480 5.011889 0.000000 10 H 1.089405 2.459294 4.305480 2.492277 0.000000 11 C 3.673306 5.307093 4.664951 2.630780 4.569792 12 C 4.220002 4.569792 2.630780 4.664951 5.307093 13 H 4.867338 4.745840 2.415528 5.611983 5.925702 14 O 4.553128 5.371141 4.487315 4.487315 5.371141 15 S 4.829082 5.782491 4.512413 4.512413 5.782491 16 O 6.084046 7.061025 5.545813 5.545813 7.061025 17 H 4.944813 5.565974 3.706864 4.968815 6.029287 18 H 4.028642 5.925702 5.611983 2.415528 4.745840 19 H 4.611698 6.029287 4.968815 3.706864 5.565974 11 12 13 14 15 11 C 0.000000 12 C 2.961111 0.000000 13 H 4.041217 1.082271 0.000000 14 O 3.506727 3.506728 4.019504 0.000000 15 S 2.729181 2.729181 3.387600 1.406355 0.000000 16 O 3.318770 3.318770 3.882312 2.641264 1.409593 17 H 2.764002 1.082253 1.794486 3.745883 2.614531 18 H 1.082271 4.041217 5.119742 4.019504 3.387600 19 H 1.082253 2.764002 3.795269 3.745883 2.614531 16 17 18 19 16 O 0.000000 17 H 2.751495 0.000000 18 H 3.882312 3.795269 0.000000 19 H 2.751495 2.184463 1.794486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206002 0.6693420 0.6368646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6710568840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594496366500E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023558 0.000006370 0.000495224 2 6 -0.000261010 -0.000002604 -0.000089740 3 6 -0.000639405 0.000052677 -0.000954596 4 6 -0.000639405 -0.000052677 -0.000954596 5 6 -0.000261011 0.000002604 -0.000089740 6 6 0.000023559 -0.000006370 0.000495224 7 1 0.000028755 -0.000001369 0.000090629 8 1 -0.000014048 -0.000001181 0.000007400 9 1 -0.000014048 0.000001181 0.000007400 10 1 0.000028755 0.000001369 0.000090629 11 6 -0.001973099 -0.000127683 -0.003216705 12 6 -0.001973099 0.000127683 -0.003216705 13 1 -0.000249729 -0.000011402 -0.000461709 14 8 0.001318293 -0.000000001 0.002322951 15 16 0.004462496 0.000000002 0.005736443 16 8 0.000641882 -0.000000001 0.000526112 17 1 -0.000126358 -0.000035870 -0.000163258 18 1 -0.000249729 0.000011402 -0.000461709 19 1 -0.000126358 0.000035870 -0.000163257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736443 RMS 0.001278048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17531 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896202 0.728710 0.442719 2 6 0 -1.858854 1.415740 -0.073248 3 6 0 -0.707583 0.743827 -0.698709 4 6 0 -0.707583 -0.743827 -0.698709 5 6 0 -1.858854 -1.415740 -0.073248 6 6 0 -2.896202 -0.728710 0.442719 7 1 0 -3.757051 1.229611 0.884084 8 1 0 -1.837150 2.505928 -0.062707 9 1 0 -1.837150 -2.505928 -0.062707 10 1 0 -3.757051 -1.229611 0.884084 11 6 0 0.297769 -1.480851 -1.207868 12 6 0 0.297769 1.480851 -1.207868 13 1 0 0.322804 2.560747 -1.143180 14 8 0 1.393674 0.000000 1.804326 15 16 0 1.884791 0.000000 0.487213 16 8 0 3.111267 0.000000 -0.206084 17 1 0 1.123860 1.089365 -1.786904 18 1 0 0.322805 -2.560747 -1.143180 19 1 0 1.123860 -1.089365 -1.786904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874243 2.525936 1.487653 0.000000 5 C 2.437413 2.831480 2.525936 1.472444 0.000000 6 C 1.457421 2.437413 2.874243 2.468428 1.346968 7 H 1.089388 2.134077 3.469939 3.962189 3.393747 8 H 2.129683 1.090455 2.187561 3.498761 3.921743 9 H 3.440920 3.921743 3.498761 2.187561 1.090455 10 H 2.184236 3.393747 3.962189 3.469939 2.134077 11 C 4.219958 3.785317 2.493826 1.346544 2.437750 12 C 3.673092 2.437750 1.346544 2.493826 3.785317 13 H 4.029074 2.686155 2.135522 3.489909 4.660133 14 O 4.559388 4.013545 3.351677 3.351677 4.013545 15 S 4.836413 4.041450 2.946200 2.946200 4.041450 16 O 6.086185 5.169533 3.921680 3.921680 5.169533 17 H 4.611094 3.455390 2.158182 2.810506 4.255437 18 H 4.868019 4.660133 3.489909 2.135522 2.686155 19 H 4.943431 4.255437 2.810506 2.158182 3.455390 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.440920 2.492272 0.000000 9 H 2.129683 4.305425 5.011857 0.000000 10 H 1.089388 2.459221 4.305425 2.492272 0.000000 11 C 3.673092 5.307018 4.665156 2.630600 4.569568 12 C 4.219958 4.569568 2.630600 4.665156 5.307018 13 H 4.868019 4.746256 2.415746 5.612845 5.926368 14 O 4.559388 5.374826 4.494854 4.494854 5.374826 15 S 4.836413 5.787904 4.520502 4.520502 5.787904 16 O 6.086185 7.062167 5.548610 5.548609 7.062167 17 H 4.943431 5.565711 3.707706 4.966545 6.027862 18 H 4.029074 5.926368 5.612845 2.415746 4.746256 19 H 4.611094 6.027862 4.966545 3.707706 5.565711 11 12 13 14 15 11 C 0.000000 12 C 2.961702 0.000000 13 H 4.042194 1.082122 0.000000 14 O 3.530898 3.530898 4.048701 0.000000 15 S 2.754062 2.754062 3.414002 1.405697 0.000000 16 O 3.333506 3.333506 3.900141 2.644216 1.408866 17 H 2.761108 1.082114 1.794725 3.762506 2.633883 18 H 1.082122 4.042194 5.121495 4.048701 3.414002 19 H 1.082114 2.761108 3.792017 3.762506 2.633883 16 17 18 19 16 O 0.000000 17 H 2.763240 0.000000 18 H 3.900141 3.792017 0.000000 19 H 2.763240 2.178730 1.794725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079611 0.6663484 0.6356617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626323723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648802219871E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048998 0.000006095 0.000504050 2 6 -0.000264601 0.000002435 -0.000130501 3 6 -0.000666774 0.000040797 -0.000976502 4 6 -0.000666773 -0.000040798 -0.000976501 5 6 -0.000264601 -0.000002435 -0.000130500 6 6 0.000048998 -0.000006095 0.000504050 7 1 0.000032237 -0.000001506 0.000092518 8 1 -0.000015623 -0.000000676 -0.000000224 9 1 -0.000015623 0.000000676 -0.000000224 10 1 0.000032236 0.000001506 0.000092518 11 6 -0.001753981 -0.000008107 -0.002899226 12 6 -0.001753981 0.000008107 -0.002899225 13 1 -0.000208296 -0.000018918 -0.000400091 14 8 0.001419005 0.000000001 0.002210746 15 16 0.003876069 -0.000000002 0.005124335 16 8 0.000604189 0.000000001 0.000612591 17 1 -0.000121591 -0.000042989 -0.000163861 18 1 -0.000208296 0.000018918 -0.000400091 19 1 -0.000121591 0.000042989 -0.000163861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124335 RMS 0.001153857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854600 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41955 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895861 0.728762 0.445421 2 6 0 -1.860313 1.415779 -0.074024 3 6 0 -0.711226 0.743935 -0.703920 4 6 0 -0.711226 -0.743935 -0.703920 5 6 0 -1.860313 -1.415779 -0.074024 6 6 0 -2.895861 -0.728763 0.445421 7 1 0 -3.755050 1.229570 0.890081 8 1 0 -1.838232 2.505940 -0.062952 9 1 0 -1.838232 -2.505940 -0.062952 10 1 0 -3.755050 -1.229570 0.890081 11 6 0 0.288977 -1.480674 -1.222627 12 6 0 0.288977 1.480674 -1.222627 13 1 0 0.310898 2.560980 -1.166731 14 8 0 1.399525 0.000000 1.812938 15 16 0 1.891981 0.000000 0.496919 16 8 0 3.113665 0.000000 -0.203520 17 1 0 1.116747 1.086021 -1.796887 18 1 0 0.310898 -2.560980 -1.166731 19 1 0 1.116747 -1.086021 -1.796887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874448 2.526170 1.487870 0.000000 5 C 2.437466 2.831557 2.526170 1.472597 0.000000 6 C 1.457525 2.437466 2.874448 2.468571 1.346913 7 H 1.089374 2.134057 3.470092 3.962376 3.393729 8 H 2.129644 1.090442 2.187611 3.498953 3.921797 9 H 3.440977 3.921797 3.498953 2.187611 1.090442 10 H 2.184260 3.393729 3.962376 3.470092 2.134057 11 C 4.219856 3.785257 2.493662 1.346198 2.437816 12 C 3.673003 2.437816 1.346198 2.493662 3.785257 13 H 4.029809 2.686941 2.135553 3.490186 4.660770 14 O 4.566349 4.023879 3.367979 3.367979 4.023879 15 S 4.843261 4.050940 2.961780 2.961780 4.050940 16 O 6.088237 5.173167 3.928567 3.928567 5.173167 17 H 4.610488 3.455413 2.157101 2.807989 4.253251 18 H 4.868752 4.660770 3.490186 2.135553 2.686941 19 H 4.941903 4.253251 2.807989 2.157101 3.455413 6 7 8 9 10 6 C 0.000000 7 H 2.184260 0.000000 8 H 3.440977 2.492305 0.000000 9 H 2.129644 4.305403 5.011881 0.000000 10 H 1.089374 2.459140 4.305403 2.492305 0.000000 11 C 3.673003 5.306893 4.665078 2.630786 4.569545 12 C 4.219856 4.569545 2.630786 4.665078 5.306893 13 H 4.868752 4.747111 2.416633 5.613446 5.927114 14 O 4.566349 5.378954 4.503529 4.503528 5.378954 15 S 4.843261 5.792700 4.528540 4.528541 5.792700 16 O 6.088237 7.063077 5.551647 5.551647 7.063077 17 H 4.941903 5.565501 3.708720 4.963932 6.026289 18 H 4.029809 5.927114 5.613446 2.416633 4.747111 19 H 4.610488 6.026289 4.963932 3.708720 5.565501 11 12 13 14 15 11 C 0.000000 12 C 2.961348 0.000000 13 H 4.042100 1.081974 0.000000 14 O 3.555329 3.555330 4.077027 0.000000 15 S 2.778283 2.778283 3.438920 1.405140 0.000000 16 O 3.348110 3.348110 3.916874 2.646579 1.408236 17 H 2.757336 1.082002 1.794991 3.780243 2.653672 18 H 1.081974 4.042100 5.121960 4.077027 3.438920 19 H 1.082002 2.757336 3.787758 3.780243 2.653672 16 17 18 19 16 O 0.000000 17 H 2.775958 0.000000 18 H 3.916873 3.787758 0.000000 19 H 2.775958 2.172043 1.794991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954735 0.6633146 0.6344716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542794624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698093988416E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073697 0.000006321 0.000507907 2 6 -0.000267749 0.000005421 -0.000169578 3 6 -0.000678101 0.000031790 -0.000983626 4 6 -0.000678101 -0.000031790 -0.000983627 5 6 -0.000267749 -0.000005421 -0.000169579 6 6 0.000073697 -0.000006321 0.000507908 7 1 0.000035508 -0.000001667 0.000093350 8 1 -0.000017547 -0.000000281 -0.000007869 9 1 -0.000017546 0.000000281 -0.000007869 10 1 0.000035508 0.000001667 0.000093351 11 6 -0.001559428 0.000067066 -0.002601913 12 6 -0.001559428 -0.000067066 -0.002601913 13 1 -0.000174130 -0.000022281 -0.000345213 14 8 0.001491535 -0.000000002 0.002096319 15 16 0.003345306 0.000000004 0.004561582 16 8 0.000569113 -0.000000002 0.000675999 17 1 -0.000115228 -0.000045593 -0.000160008 18 1 -0.000174130 0.000022281 -0.000345213 19 1 -0.000115228 0.000045593 -0.000160008 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561582 RMS 0.001041245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483562 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66379 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895359 0.728810 0.448406 2 6 0 -1.861920 1.415840 -0.075105 3 6 0 -0.715250 0.744015 -0.709661 4 6 0 -0.715250 -0.744015 -0.709661 5 6 0 -1.861920 -1.415840 -0.075105 6 6 0 -2.895359 -0.728810 0.448406 7 1 0 -3.752681 1.229526 0.896726 8 1 0 -1.839558 2.505977 -0.063744 9 1 0 -1.839558 -2.505977 -0.063744 10 1 0 -3.752681 -1.229526 0.896726 11 6 0 0.280374 -1.480155 -1.237188 12 6 0 0.280374 1.480155 -1.237188 13 1 0 0.299898 2.560739 -1.189096 14 8 0 1.406224 0.000000 1.821909 15 16 0 1.898795 0.000000 0.506421 16 8 0 3.116145 0.000000 -0.200463 17 1 0 1.109289 1.082394 -1.807468 18 1 0 0.299899 -2.560739 -1.189096 19 1 0 1.109289 -1.082394 -1.807468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874579 2.526358 1.488030 0.000000 5 C 2.437537 2.831681 2.526358 1.472705 0.000000 6 C 1.457620 2.437537 2.874579 2.468648 1.346875 7 H 1.089362 2.134045 3.470185 3.962491 3.393730 8 H 2.129633 1.090426 2.187644 3.499104 3.921898 9 H 3.441055 3.921898 3.499104 2.187644 1.090426 10 H 2.184279 3.393730 3.962491 3.470185 2.134045 11 C 4.219719 3.785056 2.493288 1.345903 2.438031 12 C 3.673013 2.438031 1.345903 2.493288 3.785056 13 H 4.030763 2.687978 2.135620 3.490241 4.661289 14 O 4.573980 4.035348 3.385714 3.385714 4.035348 15 S 4.849581 4.060265 2.977523 2.977523 4.060265 16 O 6.090186 5.177011 3.936042 3.936042 5.177011 17 H 4.609902 3.455481 2.156067 2.805334 4.250922 18 H 4.869519 4.661289 3.490241 2.135620 2.687978 19 H 4.940307 4.250922 2.805334 2.156067 3.455481 6 7 8 9 10 6 C 0.000000 7 H 2.184279 0.000000 8 H 3.441055 2.492363 0.000000 9 H 2.129633 4.305408 5.011955 0.000000 10 H 1.089362 2.459053 4.305408 2.492363 0.000000 11 C 3.673013 5.306741 4.664797 2.631234 4.569676 12 C 4.219719 4.569676 2.631234 4.664797 5.306741 13 H 4.869519 4.748282 2.417993 5.613850 5.927914 14 O 4.573980 5.383494 4.513392 4.513392 5.383494 15 S 4.849581 5.796831 4.536550 4.536550 5.796831 16 O 6.090186 7.063733 5.554962 5.554962 7.063733 17 H 4.940307 5.565346 3.709833 4.961117 6.024649 18 H 4.030763 5.927914 5.613850 2.417993 4.748282 19 H 4.609902 6.024649 4.961117 3.709833 5.565346 11 12 13 14 15 11 C 0.000000 12 C 2.960311 0.000000 13 H 4.041228 1.081830 0.000000 14 O 3.580010 3.580010 4.104570 0.000000 15 S 2.801842 2.801842 3.462460 1.404683 0.000000 16 O 3.362626 3.362626 3.932686 2.648361 1.407702 17 H 2.752995 1.081912 1.795272 3.798963 2.673757 18 H 1.081830 4.041228 5.121478 4.104569 3.462460 19 H 1.081912 2.752995 3.782845 3.798963 2.673757 16 17 18 19 16 O 0.000000 17 H 2.789536 0.000000 18 H 3.932686 3.782845 0.000000 19 H 2.789536 2.164789 1.795272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831154 0.6602552 0.6332893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7457658238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742879600148E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096287 0.000006878 0.000505924 2 6 -0.000269749 0.000006246 -0.000204527 3 6 -0.000675495 0.000024940 -0.000976709 4 6 -0.000675495 -0.000024940 -0.000976707 5 6 -0.000269749 -0.000006246 -0.000204526 6 6 0.000096287 -0.000006878 0.000505923 7 1 0.000038398 -0.000001829 0.000092979 8 1 -0.000019573 -0.000000040 -0.000015042 9 1 -0.000019573 0.000000040 -0.000015043 10 1 0.000038398 0.000001829 0.000092978 11 6 -0.001389243 0.000106945 -0.002328781 12 6 -0.001389243 -0.000106945 -0.002328780 13 1 -0.000146689 -0.000022699 -0.000297275 14 8 0.001536981 0.000000001 0.001981178 15 16 0.002875454 -0.000000001 0.004054951 16 8 0.000535522 0.000000001 0.000717007 17 1 -0.000107915 -0.000044582 -0.000153137 18 1 -0.000146689 0.000022699 -0.000297274 19 1 -0.000107915 0.000044582 -0.000153138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054951 RMS 0.000940571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157192 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90804 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894685 0.728852 0.451659 2 6 0 -1.863675 1.415917 -0.076509 3 6 0 -0.719603 0.744074 -0.715890 4 6 0 -0.719603 -0.744073 -0.715890 5 6 0 -1.863675 -1.415917 -0.076509 6 6 0 -2.894685 -0.728852 0.451659 7 1 0 -3.749940 1.229482 0.903983 8 1 0 -1.841157 2.506034 -0.065136 9 1 0 -1.841157 -2.506034 -0.065136 10 1 0 -3.749940 -1.229482 0.903983 11 6 0 0.271943 -1.479423 -1.251497 12 6 0 0.271943 1.479423 -1.251498 13 1 0 0.289652 2.560184 -1.210272 14 8 0 1.413741 0.000000 1.831209 15 16 0 1.905224 0.000000 0.515700 16 8 0 3.118697 0.000000 -0.196953 17 1 0 1.101587 1.078677 -1.818482 18 1 0 0.289652 -2.560184 -1.210272 19 1 0 1.101588 -1.078677 -1.818482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472781 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437618 2.831835 2.526513 1.472781 0.000000 6 C 1.457705 2.437618 2.874658 2.468680 1.346848 7 H 1.089353 2.134038 3.470238 3.962556 3.393744 8 H 2.129642 1.090409 2.187663 3.499224 3.922033 9 H 3.441147 3.922033 3.499224 2.187663 1.090409 10 H 2.184292 3.393744 3.962556 3.470238 2.134038 11 C 4.219568 3.784766 2.492784 1.345651 2.438339 12 C 3.673095 2.438339 1.345651 2.492784 3.784766 13 H 4.031847 2.689160 2.135712 3.490147 4.661718 14 O 4.582240 4.047921 3.404779 3.404779 4.047921 15 S 4.855352 4.069414 2.993355 2.993355 4.069414 16 O 6.092018 5.181057 3.944045 3.944045 5.181057 17 H 4.609350 3.455573 2.155088 2.802653 4.248559 18 H 4.870295 4.661718 3.490147 2.135712 2.689160 19 H 4.938714 4.248559 2.802653 2.155088 3.455573 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.441147 2.492435 0.000000 9 H 2.129642 4.305430 5.012069 0.000000 10 H 1.089353 2.458964 4.305430 2.492435 0.000000 11 C 3.673095 5.306581 4.664388 2.631839 4.569914 12 C 4.219568 4.569914 2.631839 4.664388 5.306581 13 H 4.870295 4.749647 2.419631 5.614112 5.928739 14 O 4.582240 5.388412 4.524456 4.524456 5.388412 15 S 4.855353 5.800282 4.544552 4.544552 5.800282 16 O 6.092018 7.064125 5.558573 5.558573 7.064125 17 H 4.938714 5.565239 3.710973 4.958238 6.023017 18 H 4.031847 5.928739 5.614112 2.419631 4.749647 19 H 4.609350 6.023017 4.958238 3.710973 5.565239 11 12 13 14 15 11 C 0.000000 12 C 2.958845 0.000000 13 H 4.039856 1.081692 0.000000 14 O 3.604924 3.604924 4.131431 0.000000 15 S 2.824763 2.824763 3.484766 1.404322 0.000000 16 O 3.377094 3.377094 3.947766 2.649588 1.407264 17 H 2.748391 1.081841 1.795556 3.818538 2.694027 18 H 1.081692 4.039856 5.120368 4.131431 3.484766 19 H 1.081841 2.748391 3.777627 3.818538 2.694027 16 17 18 19 16 O 0.000000 17 H 2.803860 0.000000 18 H 3.947765 3.777627 0.000000 19 H 2.803860 2.157354 1.795556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708707 0.6571832 0.6321102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4369674191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783645360832E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115619 0.000007656 0.000497554 2 6 -0.000269999 0.000005275 -0.000233182 3 6 -0.000661749 0.000019704 -0.000957367 4 6 -0.000661750 -0.000019705 -0.000957369 5 6 -0.000270000 -0.000005275 -0.000233184 6 6 0.000115620 -0.000007656 0.000497556 7 1 0.000040749 -0.000001979 0.000091344 8 1 -0.000021456 0.000000034 -0.000021274 9 1 -0.000021456 -0.000000034 -0.000021274 10 1 0.000040749 0.000001979 0.000091344 11 6 -0.001241842 0.000121383 -0.002081971 12 6 -0.001241843 -0.000121383 -0.002081972 13 1 -0.000125004 -0.000021242 -0.000256025 14 8 0.001557470 -0.000000002 0.001866591 15 16 0.002467946 0.000000003 0.003607125 16 8 0.000502394 -0.000000002 0.000737177 17 1 -0.000100221 -0.000041102 -0.000144525 18 1 -0.000125005 0.000021242 -0.000256026 19 1 -0.000100220 0.000041102 -0.000144524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607125 RMS 0.000851495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15230 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893839 0.728891 0.455150 2 6 0 -1.865572 1.416001 -0.078234 3 6 0 -0.724230 0.744116 -0.722551 4 6 0 -0.724230 -0.744116 -0.722551 5 6 0 -1.865572 -1.416001 -0.078234 6 6 0 -2.893839 -0.728891 0.455150 7 1 0 -3.746838 1.229438 0.911788 8 1 0 -1.843043 2.506105 -0.067139 9 1 0 -1.843043 -2.506105 -0.067139 10 1 0 -3.746838 -1.229438 0.911788 11 6 0 0.263665 -1.478583 -1.265521 12 6 0 0.263665 1.478584 -1.265521 13 1 0 0.280005 2.559449 -1.230291 14 8 0 1.422026 0.000000 1.840805 15 16 0 1.911277 0.000000 0.524754 16 8 0 3.121308 0.000000 -0.193044 17 1 0 1.093723 1.075034 -1.829794 18 1 0 0.280006 -2.559449 -1.230291 19 1 0 1.093723 -1.075034 -1.829794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874706 2.526641 1.488233 0.000000 5 C 2.437702 2.832003 2.526641 1.472832 0.000000 6 C 1.457781 2.437702 2.874706 2.468687 1.346830 7 H 1.089345 2.134036 3.470268 3.962592 3.393767 8 H 2.129660 1.090393 2.187672 3.499321 3.922187 9 H 3.441243 3.922187 3.499321 2.187672 1.090393 10 H 2.184302 3.393767 3.962592 3.470268 2.134036 11 C 4.219417 3.784432 2.492218 1.345435 2.438692 12 C 3.673225 2.438692 1.345435 2.492218 3.784432 13 H 4.032982 2.690393 2.135819 3.489962 4.662075 14 O 4.591080 4.061536 3.425043 3.425043 4.061536 15 S 4.860583 4.078387 3.009216 3.009216 4.078387 16 O 6.093720 5.185288 3.952499 3.952499 5.185288 17 H 4.608843 3.455669 2.154170 2.800044 4.246251 18 H 4.871055 4.662075 3.489962 2.135819 2.690393 19 H 4.937182 4.246251 2.800044 2.154170 3.455669 6 7 8 9 10 6 C 0.000000 7 H 2.184302 0.000000 8 H 3.441243 2.492511 0.000000 9 H 2.129660 4.305464 5.012210 0.000000 10 H 1.089345 2.458877 4.305464 2.492511 0.000000 11 C 3.673225 5.306429 4.663912 2.632515 4.570217 12 C 4.219417 4.570217 2.632515 4.663912 5.306429 13 H 4.871055 4.751094 2.421384 5.614276 5.929556 14 O 4.591080 5.393677 4.536683 4.536683 5.393677 15 S 4.860583 5.803066 4.552562 4.552562 5.803066 16 O 6.093720 7.064248 5.562481 5.562481 7.064248 17 H 4.937182 5.565172 3.712076 4.955411 6.021452 18 H 4.032982 5.929556 5.614276 2.421384 4.751094 19 H 4.608843 6.021453 4.955411 3.712076 5.565172 11 12 13 14 15 11 C 0.000000 12 C 2.957167 0.000000 13 H 4.038219 1.081563 0.000000 14 O 3.630051 3.630051 4.157718 0.000000 15 S 2.847090 2.847090 3.505996 1.404050 0.000000 16 O 3.391539 3.391540 3.962280 2.650302 1.406915 17 H 2.743786 1.081782 1.795837 3.838852 2.714405 18 H 1.081563 4.038219 5.118898 4.157718 3.505996 19 H 1.081782 2.743786 3.772401 3.838851 2.714404 16 17 18 19 16 O 0.000000 17 H 2.818821 0.000000 18 H 3.962279 3.772401 0.000000 19 H 2.818821 2.150068 1.795837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587304 0.6541098 0.6309301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1279006889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820839230198E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130863 0.000008566 0.000482743 2 6 -0.000268073 0.000003095 -0.000254089 3 6 -0.000639798 0.000015688 -0.000927704 4 6 -0.000639797 -0.000015688 -0.000927700 5 6 -0.000268071 -0.000003095 -0.000254085 6 6 0.000130861 -0.000008566 0.000482740 7 1 0.000042435 -0.000002110 0.000088492 8 1 -0.000022988 -0.000000048 -0.000026213 9 1 -0.000022988 0.000000048 -0.000026213 10 1 0.000042434 0.000002110 0.000088491 11 6 -0.001114893 0.000119494 -0.001862058 12 6 -0.001114893 -0.000119495 -0.001862056 13 1 -0.000107963 -0.000018785 -0.000220955 14 8 0.001555850 0.000000001 0.001753719 15 16 0.002121211 -0.000000001 0.003217490 16 8 0.000468963 0.000000001 0.000738719 17 1 -0.000092595 -0.000036265 -0.000135182 18 1 -0.000107962 0.000018785 -0.000220954 19 1 -0.000092597 0.000036265 -0.000135184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217490 RMS 0.000773193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746216 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39657 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892831 0.728924 0.458838 2 6 0 -1.867600 1.416086 -0.080261 3 6 0 -0.729080 0.744148 -0.729580 4 6 0 -0.729080 -0.744148 -0.729580 5 6 0 -1.867600 -1.416086 -0.080261 6 6 0 -2.892831 -0.728924 0.458838 7 1 0 -3.743402 1.229398 0.920050 8 1 0 -1.845208 2.506183 -0.069724 9 1 0 -1.845208 -2.506183 -0.069724 10 1 0 -3.743402 -1.229398 0.920050 11 6 0 0.255518 -1.477721 -1.279244 12 6 0 0.255518 1.477721 -1.279244 13 1 0 0.270822 2.558639 -1.249219 14 8 0 1.431013 0.000000 1.850659 15 16 0 1.916980 0.000000 0.533596 16 8 0 3.123957 0.000000 -0.188804 17 1 0 1.085752 1.071587 -1.841305 18 1 0 0.270822 -2.558639 -1.249219 19 1 0 1.085752 -1.071586 -1.841305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874735 2.526748 1.488297 0.000000 5 C 2.437785 2.832171 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874735 2.468681 1.346818 7 H 1.089339 2.134035 3.470285 3.962612 3.393794 8 H 2.129681 1.090378 2.187674 3.499401 3.922347 9 H 3.441339 3.922347 3.499401 2.187674 1.090378 10 H 2.184310 3.393794 3.962612 3.470285 2.134035 11 C 4.219279 3.784086 2.491639 1.345248 2.439055 12 C 3.673381 2.439055 1.345248 2.491639 3.784086 13 H 4.034107 2.691606 2.135932 3.489733 4.662376 14 O 4.600448 4.076101 3.446359 3.446359 4.076101 15 S 4.865306 4.087195 3.025062 3.025062 4.087195 16 O 6.095286 5.189674 3.961324 3.961324 5.189674 17 H 4.608383 3.455755 2.153315 2.797578 4.244064 18 H 4.871780 4.662376 3.489733 2.135932 2.691606 19 H 4.935749 4.244064 2.797578 2.153315 3.455755 6 7 8 9 10 6 C 0.000000 7 H 2.184310 0.000000 8 H 3.441339 2.492584 0.000000 9 H 2.129681 4.305503 5.012367 0.000000 10 H 1.089339 2.458795 4.305503 2.492584 0.000000 11 C 3.673381 5.306293 4.663419 2.633196 4.570549 12 C 4.219279 4.570549 2.633196 4.663419 5.306293 13 H 4.871780 4.752537 2.423127 5.614376 5.930341 14 O 4.600448 5.399260 4.549994 4.549994 5.399260 15 S 4.865306 5.805229 4.560592 4.560592 5.805229 16 O 6.095286 7.064106 5.566662 5.566662 7.064106 17 H 4.935749 5.565133 3.713097 4.952722 6.019994 18 H 4.034107 5.930341 5.614376 2.423127 4.752537 19 H 4.608383 6.019994 4.952722 3.713097 5.565133 11 12 13 14 15 11 C 0.000000 12 C 2.955442 0.000000 13 H 4.036500 1.081443 0.000000 14 O 3.655371 3.655371 4.183530 0.000000 15 S 2.868885 2.868885 3.526315 1.403859 0.000000 16 O 3.405974 3.405974 3.976366 2.650560 1.406647 17 H 2.739374 1.081733 1.796107 3.859806 2.734847 18 H 1.081443 4.036500 5.117278 4.183529 3.526315 19 H 1.081733 2.739374 3.767388 3.859806 2.734847 16 17 18 19 16 O 0.000000 17 H 2.834314 0.000000 18 H 3.976366 3.767388 0.000000 19 H 2.834314 2.143173 1.796107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466930 0.6510436 0.6297454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8187084372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854862144382E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141538 0.000009505 0.000461948 2 6 -0.000263729 0.000000317 -0.000266706 3 6 -0.000612293 0.000012611 -0.000889964 4 6 -0.000612295 -0.000012611 -0.000889969 5 6 -0.000263731 -0.000000318 -0.000266710 6 6 0.000141540 -0.000009504 0.000461953 7 1 0.000043381 -0.000002219 0.000084561 8 1 -0.000024029 -0.000000249 -0.000029682 9 1 -0.000024028 0.000000249 -0.000029681 10 1 0.000043381 0.000002219 0.000084563 11 6 -0.001005809 0.000108652 -0.001668341 12 6 -0.001005810 -0.000108651 -0.001668344 13 1 -0.000094515 -0.000015970 -0.000191420 14 8 0.001535417 -0.000000002 0.001643689 15 16 0.001831405 0.000000003 0.002882927 16 8 0.000434834 -0.000000001 0.000724268 17 1 -0.000085372 -0.000030980 -0.000125837 18 1 -0.000094516 0.000015970 -0.000191422 19 1 -0.000085370 0.000030980 -0.000125835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882927 RMS 0.000704562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64084 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891681 0.728954 0.462670 2 6 0 -1.869742 1.416166 -0.082557 3 6 0 -0.734106 0.744172 -0.736907 4 6 0 -0.734106 -0.744172 -0.736907 5 6 0 -1.869742 -1.416166 -0.082557 6 6 0 -2.891681 -0.728954 0.462670 7 1 0 -3.739674 1.229361 0.928663 8 1 0 -1.847627 2.506264 -0.072825 9 1 0 -1.847627 -2.506264 -0.072825 10 1 0 -3.739674 -1.229361 0.928663 11 6 0 0.247479 -1.476890 -1.292669 12 6 0 0.247479 1.476890 -1.292669 13 1 0 0.261987 2.557824 -1.267151 14 8 0 1.440625 0.000000 1.860733 15 16 0 1.922372 0.000000 0.542250 16 8 0 3.126618 0.000000 -0.184312 17 1 0 1.077708 1.068408 -1.852951 18 1 0 0.261988 -2.557824 -1.267151 19 1 0 1.077708 -1.068408 -1.852951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526837 1.488344 0.000000 5 C 2.437862 2.832331 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 1.089334 2.134036 3.470299 3.962625 3.393821 8 H 2.129702 1.090366 2.187670 3.499467 3.922504 9 H 3.441429 3.922504 3.499467 2.187670 1.090366 10 H 2.184317 3.393821 3.962625 3.470299 2.134036 11 C 4.219157 3.783750 2.491083 1.345086 2.439402 12 C 3.673547 2.439402 1.345086 2.491083 3.783750 13 H 4.035179 2.692753 2.136047 3.489490 4.662631 14 O 4.610296 4.091507 3.468571 3.468571 4.091507 15 S 4.869580 4.095855 3.040873 3.040873 4.095856 16 O 6.096711 5.194179 3.970434 3.970434 5.194179 17 H 4.607969 3.455820 2.152522 2.795294 4.242035 18 H 4.872455 4.662631 3.489490 2.136046 2.692753 19 H 4.934436 4.242035 2.795294 2.152522 3.455820 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441429 2.492649 0.000000 9 H 2.129702 4.305544 5.012527 0.000000 10 H 1.089334 2.458722 4.305544 2.492649 0.000000 11 C 3.673547 5.306176 4.662939 2.633838 4.570884 12 C 4.219157 4.570884 2.633838 4.662939 5.306176 13 H 4.872455 4.753915 2.424778 5.614435 5.931076 14 O 4.610296 5.405144 4.564275 4.564275 5.405144 15 S 4.869580 5.806841 4.568650 4.568650 5.806841 16 O 6.096711 7.063711 5.571078 5.571078 7.063711 17 H 4.934436 5.565111 3.714010 4.950223 6.018662 18 H 4.035179 5.931076 5.614435 2.424778 4.753915 19 H 4.607969 6.018662 4.950223 3.714010 5.565111 11 12 13 14 15 11 C 0.000000 12 C 2.953780 0.000000 13 H 4.034821 1.081333 0.000000 14 O 3.680862 3.680862 4.208956 0.000000 15 S 2.890224 2.890224 3.545881 1.403737 0.000000 16 O 3.420395 3.420395 3.990127 2.650431 1.406450 17 H 2.735276 1.081690 1.796364 3.881321 2.755347 18 H 1.081333 4.034821 5.115649 4.208956 3.545881 19 H 1.081690 2.735276 3.762728 3.881321 2.755347 16 17 18 19 16 O 0.000000 17 H 2.850243 0.000000 18 H 3.990127 3.762728 0.000000 19 H 2.850242 2.136815 1.796364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347614 0.6479897 0.6285532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5096085932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886065556369E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147569 0.000010381 0.000436104 2 6 -0.000256977 -0.000002555 -0.000271386 3 6 -0.000581399 0.000010279 -0.000846389 4 6 -0.000581397 -0.000010279 -0.000846384 5 6 -0.000256974 0.000002555 -0.000271381 6 6 0.000147567 -0.000010382 0.000436099 7 1 0.000043568 -0.000002303 0.000079759 8 1 -0.000024517 -0.000000520 -0.000031681 9 1 -0.000024517 0.000000520 -0.000031681 10 1 0.000043567 0.000002302 0.000079757 11 6 -0.000912100 0.000094119 -0.001499180 12 6 -0.000912099 -0.000094119 -0.001499178 13 1 -0.000083790 -0.000013220 -0.000166731 14 8 0.001499715 0.000000000 0.001537560 15 16 0.001593138 -0.000000001 0.002598585 16 8 0.000399943 0.000000001 0.000696731 17 1 -0.000078753 -0.000025873 -0.000116937 18 1 -0.000083788 0.000013220 -0.000166728 19 1 -0.000078755 0.000025873 -0.000116940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598585 RMS 0.000644400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804542 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88512 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890412 0.728980 0.466592 2 6 0 -1.871978 1.416238 -0.085076 3 6 0 -0.739267 0.744190 -0.744466 4 6 0 -0.739267 -0.744190 -0.744466 5 6 0 -1.871978 -1.416239 -0.085076 6 6 0 -2.890412 -0.728980 0.466592 7 1 0 -3.735708 1.229328 0.937512 8 1 0 -1.850265 2.506342 -0.076350 9 1 0 -1.850265 -2.506342 -0.076350 10 1 0 -3.735708 -1.229328 0.937512 11 6 0 0.239525 -1.476123 -1.305815 12 6 0 0.239525 1.476123 -1.305815 13 1 0 0.253408 2.557049 -1.284197 14 8 0 1.450785 0.000000 1.870995 15 16 0 1.927503 0.000000 0.550753 16 8 0 3.129265 0.000000 -0.179649 17 1 0 1.069605 1.065528 -1.864700 18 1 0 0.253409 -2.557049 -1.284196 19 1 0 1.069605 -1.065528 -1.864700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526911 1.488381 0.000000 5 C 2.437931 2.832477 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 1.089330 2.134037 3.470313 3.962636 3.393847 8 H 2.129720 1.090355 2.187664 3.499522 3.922650 9 H 3.441511 3.922650 3.499522 2.187664 1.090355 10 H 2.184322 3.393847 3.962636 3.470313 2.134037 11 C 4.219053 3.783438 2.490570 1.344943 2.439720 12 C 3.673711 2.439720 1.344943 2.490570 3.783438 13 H 4.036174 2.693809 2.136158 3.489254 4.662850 14 O 4.620579 4.107639 3.491530 3.491530 4.107639 15 S 4.873479 4.104396 3.056644 3.056644 4.104396 16 O 6.097995 5.198760 3.979746 3.979746 5.198760 17 H 4.607593 3.455860 2.151790 2.793210 4.240181 18 H 4.873074 4.662850 3.489254 2.136158 2.693809 19 H 4.933245 4.240181 2.793210 2.151790 3.455860 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441511 2.492705 0.000000 9 H 2.129720 4.305583 5.012684 0.000000 10 H 1.089330 2.458656 4.305583 2.492705 0.000000 11 C 3.673711 5.306078 4.662492 2.634418 4.571204 12 C 4.219053 4.571204 2.634418 4.662492 5.306078 13 H 4.873074 4.755196 2.426295 5.614469 5.931753 14 O 4.620579 5.411317 4.579392 4.579392 5.411317 15 S 4.873479 5.807994 4.576739 4.576739 5.807994 16 O 6.097995 7.063084 5.575674 5.575674 7.063084 17 H 4.933245 5.565093 3.714805 4.947938 6.017457 18 H 4.036174 5.931753 5.614469 2.426295 4.755196 19 H 4.607593 6.017457 4.947938 3.714805 5.565093 11 12 13 14 15 11 C 0.000000 12 C 2.952245 0.000000 13 H 4.033253 1.081232 0.000000 14 O 3.706509 3.706509 4.234081 0.000000 15 S 2.911194 2.911194 3.564847 1.403674 0.000000 16 O 3.434790 3.434790 4.003633 2.649987 1.406313 17 H 2.731551 1.081652 1.796607 3.903340 2.775923 18 H 1.081232 4.033253 5.114098 4.234081 3.564847 19 H 1.081652 2.731551 3.758487 3.903340 2.775923 16 17 18 19 16 O 0.000000 17 H 2.866522 0.000000 18 H 4.003632 3.758487 0.000000 19 H 2.866521 2.131056 1.796607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229412 0.6449505 0.6273505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008309608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914754001741E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149198 0.000011102 0.000406414 2 6 -0.000248001 -0.000005181 -0.000269138 3 6 -0.000548786 0.000008542 -0.000799027 4 6 -0.000548787 -0.000008541 -0.000799032 5 6 -0.000248004 0.000005181 -0.000269143 6 6 0.000149201 -0.000011102 0.000406420 7 1 0.000043030 -0.000002357 0.000074323 8 1 -0.000024463 -0.000000809 -0.000032356 9 1 -0.000024463 0.000000809 -0.000032356 10 1 0.000043031 0.000002357 0.000074325 11 6 -0.000831503 0.000079161 -0.001352298 12 6 -0.000831504 -0.000079161 -0.001352301 13 1 -0.000075111 -0.000010766 -0.000146182 14 8 0.001452333 -0.000000002 0.001436299 15 16 0.001400080 0.000000003 0.002358600 16 8 0.000364548 -0.000000002 0.000659110 17 1 -0.000072844 -0.000021294 -0.000108737 18 1 -0.000075113 0.000010766 -0.000146185 19 1 -0.000072841 0.000021293 -0.000108734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358600 RMS 0.000591540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996544 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12941 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889053 0.729003 0.470548 2 6 0 -1.874287 1.416303 -0.087769 3 6 0 -0.744530 0.744204 -0.752192 4 6 0 -0.744530 -0.744204 -0.752192 5 6 0 -1.874287 -1.416303 -0.087769 6 6 0 -2.889053 -0.729003 0.470548 7 1 0 -3.731562 1.229299 0.946482 8 1 0 -1.853075 2.506415 -0.080197 9 1 0 -1.853075 -2.506415 -0.080197 10 1 0 -3.731562 -1.229299 0.946482 11 6 0 0.231633 -1.475432 -1.318713 12 6 0 0.231633 1.475432 -1.318713 13 1 0 0.245012 2.556335 -1.300476 14 8 0 1.461416 0.000000 1.881414 15 16 0 1.932432 0.000000 0.559147 16 8 0 3.131867 0.000000 -0.174896 17 1 0 1.061438 1.062947 -1.876544 18 1 0 0.245012 -2.556335 -1.300476 19 1 0 1.061438 -1.062947 -1.876544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874789 2.526974 1.488408 0.000000 5 C 2.437992 2.832606 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 1.089326 2.134038 3.470328 3.962647 3.393870 8 H 2.129733 1.090345 2.187656 3.499568 3.922783 9 H 3.441584 3.922783 3.499568 2.187656 1.090345 10 H 2.184327 3.393870 3.962647 3.470328 2.134038 11 C 4.218965 3.783154 2.490106 1.344818 2.440004 12 C 3.673866 2.440004 1.344818 2.490106 3.783154 13 H 4.037082 2.694765 2.136265 3.489035 4.663040 14 O 4.631260 4.124380 3.515099 3.515099 4.124380 15 S 4.877090 4.112849 3.072389 3.072389 4.112849 16 O 6.099141 5.203373 3.989181 3.989181 5.203373 17 H 4.607248 3.455873 2.151113 2.791323 4.238500 18 H 4.873637 4.663040 3.489035 2.136265 2.694765 19 H 4.932170 4.238500 2.791323 2.151113 3.455873 6 7 8 9 10 6 C 0.000000 7 H 2.184327 0.000000 8 H 3.441584 2.492751 0.000000 9 H 2.129733 4.305618 5.012830 0.000000 10 H 1.089326 2.458598 4.305618 2.492751 0.000000 11 C 3.673866 5.305996 4.662085 2.634930 4.571499 12 C 4.218965 4.571499 2.634930 4.662085 5.305996 13 H 4.873637 4.756363 2.427662 5.614489 5.932368 14 O 4.631260 5.417776 4.595203 4.595203 5.417776 15 S 4.877091 5.808790 4.584860 4.584860 5.808790 16 O 6.099141 7.062247 5.580389 5.580389 7.062247 17 H 4.932170 5.565070 3.715488 4.945867 6.016371 18 H 4.037082 5.932368 5.614489 2.427662 4.756363 19 H 4.607248 6.016371 4.945867 3.715488 5.565070 11 12 13 14 15 11 C 0.000000 12 C 2.950865 0.000000 13 H 4.031831 1.081139 0.000000 14 O 3.732302 3.732302 4.258980 0.000000 15 S 2.931890 2.931890 3.583355 1.403654 0.000000 16 O 3.449142 3.449142 4.016928 2.649305 1.406223 17 H 2.728209 1.081617 1.796834 3.925823 2.796619 18 H 1.081139 4.031831 5.112670 4.258980 3.583355 19 H 1.081617 2.728209 3.754679 3.925823 2.796619 16 17 18 19 16 O 0.000000 17 H 2.883078 0.000000 18 H 4.016928 3.754679 0.000000 19 H 2.883078 2.125895 1.796834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112377 0.6419258 0.6261349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925680418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941191220289E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146948 0.000011595 0.000374258 2 6 -0.000237185 -0.000007367 -0.000261406 3 6 -0.000515704 0.000007279 -0.000749760 4 6 -0.000515702 -0.000007280 -0.000749755 5 6 -0.000237182 0.000007368 -0.000261401 6 6 0.000146946 -0.000011595 0.000374252 7 1 0.000041854 -0.000002381 0.000068516 8 1 -0.000023926 -0.000001074 -0.000031944 9 1 -0.000023927 0.000001074 -0.000031944 10 1 0.000041853 0.000002381 0.000068513 11 6 -0.000762048 0.000065492 -0.001225129 12 6 -0.000762047 -0.000065493 -0.001225126 13 1 -0.000067995 -0.000008696 -0.000129120 14 8 0.001396785 0.000000000 0.001340722 15 16 0.001245493 -0.000000001 0.002156684 16 8 0.000329131 0.000000002 0.000614398 17 1 -0.000067650 -0.000017379 -0.000101319 18 1 -0.000067992 0.000008697 -0.000129117 19 1 -0.000067652 0.000017380 -0.000101322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156684 RMS 0.000544946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247754 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37371 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887636 0.729023 0.474484 2 6 0 -1.876650 1.416358 -0.090588 3 6 0 -0.749867 0.744215 -0.760028 4 6 0 -0.749867 -0.744215 -0.760028 5 6 0 -1.876650 -1.416358 -0.090588 6 6 0 -2.887636 -0.729023 0.474484 7 1 0 -3.727296 1.229274 0.955466 8 1 0 -1.856011 2.506481 -0.084261 9 1 0 -1.856011 -2.506481 -0.084261 10 1 0 -3.727296 -1.229274 0.955465 11 6 0 0.223778 -1.474822 -1.331397 12 6 0 0.223778 1.474822 -1.331397 13 1 0 0.236740 2.555690 -1.316107 14 8 0 1.472448 0.000000 1.891967 15 16 0 1.937216 0.000000 0.567477 16 8 0 3.134399 0.000000 -0.170131 17 1 0 1.053195 1.060648 -1.888491 18 1 0 0.236740 -2.555690 -1.316107 19 1 0 1.053195 -1.060648 -1.888491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 1.089323 2.134038 3.470344 3.962658 3.393890 8 H 2.129743 1.090337 2.187647 3.499606 3.922899 9 H 3.441647 3.922899 3.499606 2.187647 1.090337 10 H 2.184330 3.393890 3.962658 3.470344 2.134038 11 C 4.218890 3.782900 2.489693 1.344706 2.440251 12 C 3.674006 2.440251 1.344706 2.489693 3.782900 13 H 4.037902 2.695624 2.136366 3.488838 4.663205 14 O 4.642312 4.141625 3.539155 3.539155 4.141624 15 S 4.880503 4.121249 3.088128 3.088128 4.121249 16 O 6.100156 5.207975 3.998669 3.998669 5.207975 17 H 4.606926 3.455861 2.150486 2.789622 4.236981 18 H 4.874143 4.663205 3.488838 2.136366 2.695624 19 H 4.931198 4.236981 2.789622 2.150486 3.455861 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441647 2.492789 0.000000 9 H 2.129743 4.305648 5.012963 0.000000 10 H 1.089323 2.458548 4.305648 2.492789 0.000000 11 C 3.674006 5.305927 4.661722 2.635373 4.571764 12 C 4.218890 4.571764 2.635373 4.661722 5.305927 13 H 4.874143 4.757415 2.428882 5.614502 5.932923 14 O 4.642312 5.424526 4.611568 4.611568 5.424526 15 S 4.880503 5.809332 4.593014 4.593014 5.809332 16 O 6.100156 7.061228 5.585160 5.585160 7.061228 17 H 4.931198 5.565035 3.716068 4.944000 6.015391 18 H 4.037902 5.932923 5.614502 2.428882 4.757415 19 H 4.606926 6.015391 4.944000 3.716068 5.565035 11 12 13 14 15 11 C 0.000000 12 C 2.949644 0.000000 13 H 4.030562 1.081054 0.000000 14 O 3.758238 3.758238 4.283721 0.000000 15 S 2.952404 2.952404 3.601535 1.403668 0.000000 16 O 3.463430 3.463430 4.030042 2.648458 1.406169 17 H 2.725233 1.081585 1.797046 3.948748 2.817489 18 H 1.081054 4.030562 5.111380 4.283721 3.601535 19 H 1.081585 2.725233 3.751283 3.948748 2.817489 16 17 18 19 16 O 0.000000 17 H 2.899852 0.000000 18 H 4.030042 3.751283 0.000000 19 H 2.899852 2.121296 1.797046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996557 0.6389136 0.6249035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5849533010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965607895063E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141508 0.000011830 0.000340965 2 6 -0.000225021 -0.000009046 -0.000249749 3 6 -0.000483065 0.000006396 -0.000700180 4 6 -0.000483070 -0.000006396 -0.000700191 5 6 -0.000225027 0.000009046 -0.000249760 6 6 0.000141513 -0.000011830 0.000340975 7 1 0.000040150 -0.000002373 0.000062565 8 1 -0.000023003 -0.000001285 -0.000030714 9 1 -0.000023003 0.000001285 -0.000030714 10 1 0.000040152 0.000002373 0.000062569 11 6 -0.000702031 0.000053793 -0.001115040 12 6 -0.000702034 -0.000053792 -0.001115046 13 1 -0.000062074 -0.000007013 -0.000114920 14 8 0.001336365 -0.000000004 0.001251444 15 16 0.001122705 0.000000010 0.001986640 16 8 0.000294287 -0.000000006 0.000565457 17 1 -0.000063139 -0.000014131 -0.000094690 18 1 -0.000062077 0.000007013 -0.000114925 19 1 -0.000063135 0.000014131 -0.000094684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986640 RMS 0.000503750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516564 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61801 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886190 0.729040 0.478353 2 6 0 -1.879048 1.416405 -0.093488 3 6 0 -0.755254 0.744223 -0.767925 4 6 0 -0.755254 -0.744223 -0.767925 5 6 0 -1.879048 -1.416406 -0.093488 6 6 0 -2.886190 -0.729040 0.478353 7 1 0 -3.722967 1.229251 0.964366 8 1 0 -1.859025 2.506540 -0.088445 9 1 0 -1.859025 -2.506540 -0.088445 10 1 0 -3.722967 -1.229252 0.964366 11 6 0 0.215942 -1.474287 -1.343901 12 6 0 0.215941 1.474287 -1.343901 13 1 0 0.228545 2.555115 -1.331197 14 8 0 1.483820 0.000000 1.902637 15 16 0 1.941909 0.000000 0.575784 16 8 0 3.136834 0.000000 -0.165422 17 1 0 1.044858 1.058603 -1.900556 18 1 0 0.228545 -2.555114 -1.331197 19 1 0 1.044858 -1.058603 -1.900556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 1.089319 2.134039 3.470360 3.962670 3.393906 8 H 2.129749 1.090330 2.187639 3.499637 3.922999 9 H 3.441701 3.922999 3.499637 2.187639 1.090330 10 H 2.184333 3.393906 3.962670 3.470360 2.134039 11 C 4.218824 3.782673 2.489329 1.344606 2.440464 12 C 3.674129 2.440464 1.344606 2.489329 3.782673 13 H 4.038637 2.696391 2.136461 3.488662 4.663351 14 O 4.653716 4.159278 3.563596 3.563596 4.159278 15 S 4.883803 4.129630 3.103887 3.103887 4.129630 16 O 6.101046 5.212528 4.008146 4.008146 5.212528 17 H 4.606621 3.455827 2.149905 2.788089 4.235609 18 H 4.874599 4.663351 3.488662 2.136461 2.696391 19 H 4.930315 4.235609 2.788089 2.149905 3.455827 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441701 2.492821 0.000000 9 H 2.129749 4.305674 5.013079 0.000000 10 H 1.089319 2.458503 4.305674 2.492821 0.000000 11 C 3.674129 5.305866 4.661399 2.635754 4.571995 12 C 4.218824 4.571995 2.635754 4.661399 5.305866 13 H 4.874599 4.758357 2.429967 5.614510 5.933421 14 O 4.653716 5.431578 4.628365 4.628365 5.431578 15 S 4.883803 5.809723 4.601200 4.601200 5.809723 16 O 6.101046 7.060053 5.589927 5.589927 7.060053 17 H 4.930315 5.564985 3.716558 4.942320 6.014500 18 H 4.038637 5.933421 5.614510 2.429967 4.758357 19 H 4.606621 6.014500 4.942320 3.716558 5.564985 11 12 13 14 15 11 C 0.000000 12 C 2.948574 0.000000 13 H 4.029441 1.080976 0.000000 14 O 3.784315 3.784316 4.308364 0.000000 15 S 2.972823 2.972823 3.619503 1.403704 0.000000 16 O 3.477636 3.477636 4.042993 2.647512 1.406140 17 H 2.722590 1.081555 1.797243 3.972104 2.838592 18 H 1.080976 4.029441 5.110229 4.308364 3.619503 19 H 1.081555 2.722591 3.748265 3.972103 2.838591 16 17 18 19 16 O 0.000000 17 H 2.916796 0.000000 18 H 4.042993 3.748265 0.000000 19 H 2.916796 2.117206 1.797243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881989 0.6359112 0.6236534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2780661055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988209147971E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133634 0.000011785 0.000307758 2 6 -0.000212030 -0.000010224 -0.000235652 3 6 -0.000451593 0.000005788 -0.000651692 4 6 -0.000451585 -0.000005788 -0.000651674 5 6 -0.000212022 0.000010225 -0.000235635 6 6 0.000133625 -0.000011786 0.000307741 7 1 0.000038062 -0.000002335 0.000056700 8 1 -0.000021811 -0.000001427 -0.000028946 9 1 -0.000021812 0.000001427 -0.000028946 10 1 0.000038059 0.000002335 0.000056694 11 6 -0.000649990 0.000044142 -0.001019566 12 6 -0.000649986 -0.000044143 -0.001019557 13 1 -0.000057107 -0.000005670 -0.000103077 14 8 0.001274013 0.000000005 0.001168893 15 16 0.001025440 -0.000000016 0.001842718 16 8 0.000260678 0.000000010 0.000514874 17 1 -0.000059233 -0.000011477 -0.000088776 18 1 -0.000057102 0.000005670 -0.000103069 19 1 -0.000059240 0.000011477 -0.000088786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842718 RMS 0.000467247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770453 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86231 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884745 0.729056 0.482114 2 6 0 -1.881465 1.416445 -0.096431 3 6 0 -0.760675 0.744229 -0.775840 4 6 0 -0.760674 -0.744229 -0.775840 5 6 0 -1.881465 -1.416445 -0.096430 6 6 0 -2.884745 -0.729056 0.482114 7 1 0 -3.718629 1.229231 0.973101 8 1 0 -1.862079 2.506589 -0.092667 9 1 0 -1.862078 -2.506589 -0.092667 10 1 0 -3.718629 -1.229232 0.973101 11 6 0 0.208104 -1.473821 -1.356256 12 6 0 0.208104 1.473821 -1.356256 13 1 0 0.220391 2.554604 -1.345838 14 8 0 1.495482 0.000000 1.913408 15 16 0 1.946561 0.000000 0.584104 16 8 0 3.139153 0.000000 -0.160824 17 1 0 1.036408 1.056784 -1.912755 18 1 0 0.220391 -2.554604 -1.345838 19 1 0 1.036408 -1.056784 -1.912756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393917 8 H 2.129752 1.090323 2.187631 3.499662 3.923084 9 H 3.441746 3.923084 3.499662 2.187631 1.090323 10 H 2.184335 3.393917 3.962680 3.470377 2.134038 11 C 4.218766 3.782472 2.489008 1.344515 2.440646 12 C 3.674234 2.440646 1.344515 2.489008 3.782472 13 H 4.039294 2.697076 2.136550 3.488508 4.663480 14 O 4.665460 4.177265 3.588339 3.588339 4.177265 15 S 4.887069 4.138022 3.119687 3.119687 4.138022 16 O 6.101823 5.216998 4.017559 4.017559 5.216998 17 H 4.606326 3.455774 2.149366 2.786706 4.234369 18 H 4.875007 4.663480 3.488508 2.136550 2.697076 19 H 4.929509 4.234369 2.786706 2.149366 3.455774 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492847 0.000000 9 H 2.129752 4.305694 5.013179 0.000000 10 H 1.089315 2.458463 4.305694 2.492847 0.000000 11 C 3.674234 5.305811 4.661114 2.636081 4.572195 12 C 4.218766 4.572195 2.636081 4.661114 5.305811 13 H 4.875007 4.759198 2.430930 5.614516 5.933866 14 O 4.665460 5.438947 4.645486 4.645486 5.438947 15 S 4.887069 5.810052 4.609419 4.609419 5.810052 16 O 6.101823 7.058752 5.594636 5.594636 7.058752 17 H 4.929509 5.564915 3.716972 4.940807 6.013686 18 H 4.039294 5.933866 5.614516 2.430930 4.759198 19 H 4.606326 6.013686 4.940807 3.716972 5.564915 11 12 13 14 15 11 C 0.000000 12 C 2.947643 0.000000 13 H 4.028457 1.080903 0.000000 14 O 3.810537 3.810537 4.332960 0.000000 15 S 2.993222 2.993222 3.637354 1.403753 0.000000 16 O 3.491741 3.491741 4.055790 2.646525 1.406127 17 H 2.720247 1.081526 1.797427 3.995881 2.859979 18 H 1.080903 4.028457 5.109208 4.332960 3.637353 19 H 1.081526 2.720247 3.745585 3.995882 2.859979 16 17 18 19 16 O 0.000000 17 H 2.933870 0.000000 18 H 4.055790 3.745585 0.000000 19 H 2.933871 2.113569 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768716 0.6329154 0.6223821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9719502733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100918052093E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124092 0.000011516 0.000275600 2 6 -0.000198776 -0.000010958 -0.000220367 3 6 -0.000421751 0.000005406 -0.000605327 4 6 -0.000421756 -0.000005405 -0.000605340 5 6 -0.000198779 0.000010957 -0.000220377 6 6 0.000124098 -0.000011515 0.000275613 7 1 0.000035716 -0.000002272 0.000051068 8 1 -0.000020447 -0.000001502 -0.000026870 9 1 -0.000020446 0.000001502 -0.000026869 10 1 0.000035717 0.000002272 0.000051072 11 6 -0.000604696 0.000036354 -0.000936482 12 6 -0.000604699 -0.000036352 -0.000936488 13 1 -0.000052879 -0.000004609 -0.000093108 14 8 0.001212243 0.000000000 0.001093181 15 16 0.000948159 0.000000001 0.001719920 16 8 0.000228826 -0.000000001 0.000464913 17 1 -0.000055872 -0.000009325 -0.000083516 18 1 -0.000052884 0.000004608 -0.000093113 19 1 -0.000055866 0.000009324 -0.000083509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719920 RMS 0.000434875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10662 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883325 0.729069 0.485735 2 6 0 -1.883889 1.416477 -0.099385 3 6 0 -0.766113 0.744233 -0.783740 4 6 0 -0.766112 -0.744233 -0.783740 5 6 0 -1.883889 -1.416477 -0.099385 6 6 0 -2.883325 -0.729069 0.485735 7 1 0 -3.714327 1.229213 0.981608 8 1 0 -1.865136 2.506630 -0.096860 9 1 0 -1.865136 -2.506630 -0.096860 10 1 0 -3.714327 -1.229214 0.981608 11 6 0 0.200253 -1.473417 -1.368486 12 6 0 0.200253 1.473417 -1.368487 13 1 0 0.212251 2.554153 -1.360105 14 8 0 1.507398 0.000000 1.924269 15 16 0 1.951211 0.000000 0.592465 16 8 0 3.141341 0.000000 -0.156382 17 1 0 1.027831 1.055166 -1.925102 18 1 0 0.212251 -2.554153 -1.360104 19 1 0 1.027831 -1.055166 -1.925102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458138 2.438157 2.874852 2.468681 1.346762 7 H 1.089311 2.134038 3.470393 3.962690 3.393925 8 H 2.129753 1.090317 2.187624 3.499682 3.923153 9 H 3.441784 3.923153 3.499682 2.187624 1.090317 10 H 2.184337 3.393925 3.962690 3.470393 2.134038 11 C 4.218712 3.782295 2.488727 1.344433 2.440800 12 C 3.674322 2.440800 1.344433 2.488727 3.782295 13 H 4.039881 2.697688 2.136633 3.488372 4.663595 14 O 4.677539 4.195523 3.613315 3.613315 4.195523 15 S 4.890365 4.146451 3.135549 3.135549 4.146451 16 O 6.102496 5.221359 4.026866 4.026866 5.221359 17 H 4.606041 3.455705 2.148865 2.785458 4.233246 18 H 4.875373 4.663595 3.488372 2.136633 2.697688 19 H 4.928769 4.233246 2.785458 2.148865 3.455705 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441784 2.492869 0.000000 9 H 2.129753 4.305709 5.013261 0.000000 10 H 1.089311 2.458427 4.305709 2.492869 0.000000 11 C 3.674322 5.305760 4.660863 2.636360 4.572364 12 C 4.218712 4.572364 2.636360 4.660863 5.305760 13 H 4.875373 4.759947 2.431785 5.614521 5.934264 14 O 4.677539 5.446650 4.662847 4.662847 5.446649 15 S 4.890365 5.810398 4.617669 4.617669 5.810398 16 O 6.102496 7.057349 5.599245 5.599245 7.057349 17 H 4.928769 5.564828 3.717321 4.939445 6.012937 18 H 4.039881 5.934264 5.614521 2.431785 4.759947 19 H 4.606041 6.012937 4.939445 3.717321 5.564828 11 12 13 14 15 11 C 0.000000 12 C 2.946834 0.000000 13 H 4.027597 1.080835 0.000000 14 O 3.836903 3.836904 4.357547 0.000000 15 S 3.013659 3.013659 3.655162 1.403807 0.000000 16 O 3.505732 3.505732 4.068441 2.645540 1.406123 17 H 2.718168 1.081499 1.797597 4.020077 2.881692 18 H 1.080835 4.027597 5.108306 4.357547 3.655162 19 H 1.081499 2.718168 3.743204 4.020077 2.881692 16 17 18 19 16 O 0.000000 17 H 2.951045 0.000000 18 H 4.068441 3.743204 0.000000 19 H 2.951045 2.110332 1.797597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656785 0.6299233 0.6210867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6666393584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869195387E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113654 0.000011068 0.000245369 2 6 -0.000185800 -0.000011328 -0.000205064 3 6 -0.000393917 0.000005191 -0.000561867 4 6 -0.000393909 -0.000005193 -0.000561848 5 6 -0.000185793 0.000011329 -0.000205049 6 6 0.000113646 -0.000011068 0.000245354 7 1 0.000033240 -0.000002188 0.000045803 8 1 -0.000019013 -0.000001517 -0.000024684 9 1 -0.000019013 0.000001517 -0.000024684 10 1 0.000033238 0.000002188 0.000045798 11 6 -0.000565136 0.000030144 -0.000863956 12 6 -0.000565132 -0.000030146 -0.000863948 13 1 -0.000049259 -0.000003771 -0.000084670 14 8 0.001153016 0.000000004 0.001024315 15 16 0.000886077 -0.000000014 0.001614000 16 8 0.000199248 0.000000010 0.000417353 17 1 -0.000052945 -0.000007582 -0.000078775 18 1 -0.000049252 0.000003771 -0.000084663 19 1 -0.000052952 0.000007583 -0.000078785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614000 RMS 0.000406168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165393 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35092 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881952 0.729081 0.489192 2 6 0 -1.886311 1.416503 -0.102330 3 6 0 -0.771558 0.744236 -0.791600 4 6 0 -0.771558 -0.744236 -0.791600 5 6 0 -1.886311 -1.416503 -0.102330 6 6 0 -2.881952 -0.729081 0.489192 7 1 0 -3.710099 1.229197 0.989837 8 1 0 -1.868173 2.506663 -0.100977 9 1 0 -1.868173 -2.506664 -0.100977 10 1 0 -3.710099 -1.229197 0.989837 11 6 0 0.192377 -1.473068 -1.380609 12 6 0 0.192377 1.473068 -1.380609 13 1 0 0.204106 2.553756 -1.374053 14 8 0 1.519539 0.000000 1.935211 15 16 0 1.955888 0.000000 0.600885 16 8 0 3.143386 0.000000 -0.152126 17 1 0 1.019117 1.053725 -1.937600 18 1 0 0.204106 -2.553755 -1.374053 19 1 0 1.019117 -1.053725 -1.937601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833007 2.527165 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346754 7 H 1.089307 2.134037 3.470408 3.962699 3.393930 8 H 2.129753 1.090312 2.187619 3.499696 3.923209 9 H 3.441815 3.923209 3.499696 2.187619 1.090312 10 H 2.184337 3.393930 3.962699 3.470408 2.134037 11 C 4.218663 3.782137 2.488481 1.344358 2.440931 12 C 3.674394 2.440931 1.344358 2.488481 3.782137 13 H 4.040405 2.698234 2.136710 3.488254 4.663698 14 O 4.689952 4.214009 3.638477 3.638476 4.214009 15 S 4.893744 4.154936 3.151486 3.151486 4.154936 16 O 6.103077 5.225593 4.036038 4.036037 5.225593 17 H 4.605763 3.455624 2.148398 2.784330 4.232228 18 H 4.875700 4.663698 3.488254 2.136710 2.698234 19 H 4.928088 4.232228 2.784330 2.148398 3.455624 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441815 2.492888 0.000000 9 H 2.129753 4.305720 5.013327 0.000000 10 H 1.089307 2.458394 4.305720 2.492888 0.000000 11 C 3.674394 5.305711 4.660642 2.636597 4.572506 12 C 4.218663 4.572506 2.636597 4.660642 5.305711 13 H 4.875700 4.760612 2.432546 5.614526 5.934619 14 O 4.689952 5.454702 4.680386 4.680386 5.454703 15 S 4.893744 5.810820 4.625950 4.625950 5.810820 16 O 6.103077 7.055868 5.603722 5.603722 7.055868 17 H 4.928088 5.564725 3.717615 4.938218 6.012246 18 H 4.040405 5.934619 5.614526 2.432546 4.760612 19 H 4.605763 6.012246 4.938217 3.717615 5.564725 11 12 13 14 15 11 C 0.000000 12 C 2.946135 0.000000 13 H 4.026845 1.080771 0.000000 14 O 3.863412 3.863412 4.382153 0.000000 15 S 3.034175 3.034175 3.672981 1.403861 0.000000 16 O 3.519596 3.519596 4.080949 2.644590 1.406121 17 H 2.716324 1.081474 1.797754 4.044679 2.903754 18 H 1.080771 4.026845 5.107511 4.382152 3.672981 19 H 1.081474 2.716324 3.741088 4.044679 2.903754 16 17 18 19 16 O 0.000000 17 H 2.968295 0.000000 18 H 4.080948 3.741088 0.000000 19 H 2.968295 2.107450 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546258 0.6269329 0.6197650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3621741116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689991142E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102840 0.000010480 0.000217432 2 6 -0.000173393 -0.000011413 -0.000190286 3 6 -0.000368338 0.000005078 -0.000521845 4 6 -0.000368345 -0.000005076 -0.000521863 5 6 -0.000173396 0.000011412 -0.000190296 6 6 0.000102850 -0.000010479 0.000217451 7 1 0.000030755 -0.000002091 0.000040988 8 1 -0.000017594 -0.000001488 -0.000022538 9 1 -0.000017593 0.000001488 -0.000022538 10 1 0.000030757 0.000002091 0.000040993 11 6 -0.000530405 0.000025219 -0.000800348 12 6 -0.000530409 -0.000025217 -0.000800356 13 1 -0.000046119 -0.000003107 -0.000077460 14 8 0.001097679 0.000000000 0.000962030 15 16 0.000835448 0.000000002 0.001521687 16 8 0.000172221 -0.000000003 0.000373444 17 1 -0.000050419 -0.000006170 -0.000074519 18 1 -0.000046126 0.000003106 -0.000077468 19 1 -0.000050412 0.000006169 -0.000074509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521687 RMS 0.000380727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004295130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59522 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880642 0.729092 0.492470 2 6 0 -1.888727 1.416524 -0.105250 3 6 0 -0.777002 0.744237 -0.799402 4 6 0 -0.777002 -0.744237 -0.799402 5 6 0 -1.888727 -1.416524 -0.105250 6 6 0 -2.880642 -0.729092 0.492470 7 1 0 -3.705975 1.229182 0.997758 8 1 0 -1.871171 2.506689 -0.104985 9 1 0 -1.871171 -2.506689 -0.104985 10 1 0 -3.705974 -1.229182 0.997758 11 6 0 0.184473 -1.472766 -1.392635 12 6 0 0.184472 1.472766 -1.392635 13 1 0 0.195945 2.553406 -1.387723 14 8 0 1.531888 0.000000 1.946224 15 16 0 1.960614 0.000000 0.609376 16 8 0 3.145284 0.000000 -0.148073 17 1 0 1.010260 1.052441 -1.950252 18 1 0 0.195945 -2.553406 -1.387723 19 1 0 1.010260 -1.052441 -1.950252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874880 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527185 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 1.089302 2.134037 3.470423 3.962707 3.393932 8 H 2.129750 1.090307 2.187614 3.499706 3.923252 9 H 3.441840 3.923252 3.499706 2.187614 1.090307 10 H 2.184337 3.393932 3.962707 3.470423 2.134037 11 C 4.218617 3.781998 2.488265 1.344289 2.441040 12 C 3.674452 2.441040 1.344289 2.488265 3.781998 13 H 4.040871 2.698721 2.136783 3.488151 4.663790 14 O 4.702701 4.232693 3.663786 3.663786 4.232693 15 S 4.897244 4.163490 3.167504 3.167504 4.163490 16 O 6.103578 5.229688 4.045053 4.045053 5.229688 17 H 4.605493 3.455533 2.147965 2.783310 4.231305 18 H 4.875993 4.663790 3.488151 2.136783 2.698721 19 H 4.927461 4.231305 2.783310 2.147965 3.455533 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441840 2.492904 0.000000 9 H 2.129750 4.305726 5.013378 0.000000 10 H 1.089302 2.458364 4.305726 2.492904 0.000000 11 C 3.674452 5.305665 4.660448 2.636799 4.572624 12 C 4.218617 4.572624 2.636799 4.660448 5.305665 13 H 4.875993 4.761204 2.433222 5.614530 5.934936 14 O 4.702701 5.463120 4.698059 4.698059 5.463120 15 S 4.897244 5.811364 4.634261 4.634261 5.811364 16 O 6.103577 7.054330 5.608045 5.608045 7.054329 17 H 4.927461 5.564608 3.717861 4.937111 6.011608 18 H 4.040871 5.934936 5.614530 2.433221 4.761204 19 H 4.605493 6.011608 4.937111 3.717861 5.564608 11 12 13 14 15 11 C 0.000000 12 C 2.945532 0.000000 13 H 4.026191 1.080712 0.000000 14 O 3.890058 3.890058 4.406794 0.000000 15 S 3.054794 3.054794 3.690846 1.403913 0.000000 16 O 3.533325 3.533325 4.093314 2.643696 1.406120 17 H 2.714688 1.081450 1.797900 4.069675 2.926174 18 H 1.080712 4.026191 5.106812 4.406794 3.690846 19 H 1.081450 2.714688 3.739208 4.069675 2.926174 16 17 18 19 16 O 0.000000 17 H 2.985600 0.000000 18 H 4.093314 3.739208 0.000000 19 H 2.985600 2.104882 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437206 0.6239424 0.6184148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0586111900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394817270E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092242 0.000009826 0.000192235 2 6 -0.000161961 -0.000011294 -0.000176720 3 6 -0.000345099 0.000005050 -0.000485503 4 6 -0.000345090 -0.000005052 -0.000485483 5 6 -0.000161953 0.000011295 -0.000176702 6 6 0.000092235 -0.000009827 0.000192220 7 1 0.000028342 -0.000001985 0.000036661 8 1 -0.000016241 -0.000001432 -0.000020516 9 1 -0.000016241 0.000001432 -0.000020517 10 1 0.000028340 0.000001985 0.000036655 11 6 -0.000499849 0.000021331 -0.000744439 12 6 -0.000499844 -0.000021332 -0.000744430 13 1 -0.000043384 -0.000002580 -0.000071266 14 8 0.001047083 0.000000001 0.000905989 15 16 0.000793251 -0.000000013 0.001440338 16 8 0.000147932 0.000000012 0.000333982 17 1 -0.000048189 -0.000005025 -0.000070618 18 1 -0.000043377 0.000002581 -0.000071258 19 1 -0.000048196 0.000005026 -0.000070628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440338 RMS 0.000358203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380692 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83952 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879407 0.729101 0.495562 2 6 0 -1.891133 1.416539 -0.108138 3 6 0 -0.782442 0.744237 -0.807134 4 6 0 -0.782442 -0.744237 -0.807134 5 6 0 -1.891133 -1.416539 -0.108138 6 6 0 -2.879407 -0.729101 0.495562 7 1 0 -3.701972 1.229168 1.005354 8 1 0 -1.874121 2.506708 -0.108869 9 1 0 -1.874121 -2.506708 -0.108869 10 1 0 -3.701972 -1.229168 1.005354 11 6 0 0.176537 -1.472506 -1.404570 12 6 0 0.176537 1.472506 -1.404570 13 1 0 0.187762 2.553099 -1.401145 14 8 0 1.544432 0.000000 1.957301 15 16 0 1.965398 0.000000 0.617939 16 8 0 3.147035 0.000000 -0.144227 17 1 0 1.001263 1.051297 -1.963046 18 1 0 0.187763 -2.553099 -1.401145 19 1 0 1.001263 -1.051297 -1.963046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874892 2.468706 1.346740 7 H 1.089297 2.134036 3.470437 3.962714 3.393932 8 H 2.129747 1.090302 2.187611 3.499712 3.923284 9 H 3.441860 3.923284 3.499712 2.187611 1.090302 10 H 2.184336 3.393932 3.962714 3.470437 2.134036 11 C 4.218574 3.781875 2.488075 1.344226 2.441132 12 C 3.674499 2.441132 1.344226 2.488075 3.781875 13 H 4.041286 2.699155 2.136850 3.488061 4.663872 14 O 4.715784 4.251556 3.689218 3.689218 4.251556 15 S 4.900888 4.172122 3.183606 3.183606 4.172122 16 O 6.104009 5.233644 4.053902 4.053902 5.233644 17 H 4.605232 3.455436 2.147561 2.782387 4.230467 18 H 4.876255 4.663872 3.488061 2.136850 2.699155 19 H 4.926882 4.230467 2.782387 2.147561 3.455436 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441860 2.492918 0.000000 9 H 2.129747 4.305729 5.013416 0.000000 10 H 1.089297 2.458337 4.305729 2.492918 0.000000 11 C 3.674499 5.305620 4.660277 2.636970 4.572721 12 C 4.218574 4.572721 2.636970 4.660277 5.305620 13 H 4.876255 4.761729 2.433822 5.614533 5.935218 14 O 4.715784 5.471911 4.715840 4.715839 5.471911 15 S 4.900888 5.812059 4.642601 4.642600 5.812059 16 O 6.104009 7.052751 5.612205 5.612205 7.052751 17 H 4.926882 5.564482 3.718067 4.936112 6.011018 18 H 4.041286 5.935218 5.614533 2.433822 4.761729 19 H 4.605232 6.011018 4.936112 3.718068 5.564482 11 12 13 14 15 11 C 0.000000 12 C 2.945012 0.000000 13 H 4.025622 1.080657 0.000000 14 O 3.916833 3.916833 4.431481 0.000000 15 S 3.075523 3.075523 3.708774 1.403959 0.000000 16 O 3.546914 3.546914 4.105539 2.642869 1.406116 17 H 2.713236 1.081428 1.798034 4.095042 2.948943 18 H 1.080657 4.025622 5.106198 4.431480 3.708773 19 H 1.081428 2.713236 3.737537 4.095043 2.948943 16 17 18 19 16 O 0.000000 17 H 3.002943 0.000000 18 H 4.105539 3.737537 0.000000 19 H 3.002943 2.102594 1.798034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329707 0.6209512 0.6170345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7560276124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996786260E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082139 0.000009143 0.000169732 2 6 -0.000151568 -0.000011035 -0.000164431 3 6 -0.000324216 0.000005057 -0.000452858 4 6 -0.000324232 -0.000005055 -0.000452889 5 6 -0.000151579 0.000011034 -0.000164455 6 6 0.000082151 -0.000009142 0.000169756 7 1 0.000026065 -0.000001879 0.000032819 8 1 -0.000015002 -0.000001358 -0.000018696 9 1 -0.000015001 0.000001358 -0.000018696 10 1 0.000026069 0.000001879 0.000032828 11 6 -0.000472817 0.000018267 -0.000695109 12 6 -0.000472825 -0.000018265 -0.000695125 13 1 -0.000040969 -0.000002157 -0.000065886 14 8 0.001001516 -0.000000001 0.000855650 15 16 0.000757365 0.000000012 0.001368141 16 8 0.000126365 -0.000000011 0.000299248 17 1 -0.000046246 -0.000004094 -0.000067073 18 1 -0.000040979 0.000002157 -0.000065899 19 1 -0.000046234 0.000004093 -0.000067055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368141 RMS 0.000338271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437569 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08383 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878254 0.729110 0.498465 2 6 0 -1.893530 1.416550 -0.110991 3 6 0 -0.787874 0.744235 -0.814790 4 6 0 -0.787874 -0.744235 -0.814790 5 6 0 -1.893530 -1.416550 -0.110991 6 6 0 -2.878254 -0.729110 0.498465 7 1 0 -3.698104 1.229155 1.012623 8 1 0 -1.877019 2.506721 -0.112624 9 1 0 -1.877019 -2.506721 -0.112624 10 1 0 -3.698103 -1.229156 1.012624 11 6 0 0.168571 -1.472283 -1.416414 12 6 0 0.168570 1.472283 -1.416415 13 1 0 0.179558 2.552829 -1.414337 14 8 0 1.557165 0.000000 1.968431 15 16 0 1.970247 0.000000 0.626574 16 8 0 3.148642 0.000000 -0.140584 17 1 0 0.992130 1.050277 -1.975970 18 1 0 0.179558 -2.552829 -1.414337 19 1 0 0.992130 -1.050277 -1.975969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874904 2.468716 1.346734 7 H 1.089292 2.134036 3.470450 3.962720 3.393929 8 H 2.129743 1.090297 2.187609 3.499713 3.923307 9 H 3.441875 3.923307 3.499713 2.187609 1.090297 10 H 2.184334 3.393929 3.962720 3.470450 2.134036 11 C 4.218534 3.781765 2.487909 1.344169 2.441208 12 C 3.674535 2.441208 1.344169 2.487909 3.781765 13 H 4.041655 2.699543 2.136912 3.487982 4.663945 14 O 4.729201 4.270586 3.714756 3.714756 4.270587 15 S 4.904689 4.180836 3.199789 3.199789 4.180836 16 O 6.104381 5.237460 4.062585 4.062585 5.237460 17 H 4.604981 3.455335 2.147187 2.781551 4.229707 18 H 4.876489 4.663945 3.487982 2.136912 2.699543 19 H 4.926349 4.229707 2.781551 2.147187 3.455335 6 7 8 9 10 6 C 0.000000 7 H 2.184334 0.000000 8 H 3.441875 2.492931 0.000000 9 H 2.129743 4.305729 5.013443 0.000000 10 H 1.089292 2.458311 4.305729 2.492931 0.000000 11 C 3.674535 5.305578 4.660126 2.637114 4.572801 12 C 4.218534 4.572801 2.637114 4.660126 5.305578 13 H 4.876489 4.762196 2.434356 5.614536 5.935470 14 O 4.729201 5.481080 4.733715 4.733716 5.481080 15 S 4.904689 5.812922 4.650970 4.650970 5.812922 16 O 6.104381 7.051144 5.616200 5.616200 7.051144 17 H 4.926349 5.564349 3.718239 4.935211 6.010474 18 H 4.041655 5.935470 5.614536 2.434356 4.762196 19 H 4.604981 6.010474 4.935211 3.718239 5.564349 11 12 13 14 15 11 C 0.000000 12 C 2.944565 0.000000 13 H 4.025127 1.080604 0.000000 14 O 3.943728 3.943728 4.456216 0.000000 15 S 3.096362 3.096362 3.726771 1.404001 0.000000 16 O 3.560363 3.560363 4.117626 2.642110 1.406110 17 H 2.711948 1.081407 1.798157 4.120758 2.972041 18 H 1.080604 4.025127 5.105659 4.456216 3.726771 19 H 1.081407 2.711948 3.736051 4.120757 2.972041 16 17 18 19 16 O 0.000000 17 H 3.020309 0.000000 18 H 4.117626 3.736051 0.000000 19 H 3.020309 2.100554 1.798157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223838 0.6179588 0.6156230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4545149374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507726647E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072815 0.000008471 0.000149972 2 6 -0.000142321 -0.000010701 -0.000153629 3 6 -0.000305642 0.000005095 -0.000423853 4 6 -0.000305633 -0.000005096 -0.000423833 5 6 -0.000142322 0.000010703 -0.000153620 6 6 0.000072808 -0.000008473 0.000149956 7 1 0.000023973 -0.000001771 0.000029461 8 1 -0.000013894 -0.000001279 -0.000017091 9 1 -0.000013895 0.000001279 -0.000017091 10 1 0.000023971 0.000001771 0.000029455 11 6 -0.000448845 0.000015851 -0.000651523 12 6 -0.000448842 -0.000015854 -0.000651514 13 1 -0.000038845 -0.000001817 -0.000061222 14 8 0.000960913 0.000000000 0.000810488 15 16 0.000726207 0.000000000 0.001303635 16 8 0.000107415 0.000000001 0.000269196 17 1 -0.000044509 -0.000003336 -0.000063781 18 1 -0.000038838 0.000001818 -0.000061214 19 1 -0.000044516 0.000003337 -0.000063792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303635 RMS 0.000320630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476433 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32813 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877186 0.729117 0.501185 2 6 0 -1.895920 1.416557 -0.113810 3 6 0 -0.793298 0.744233 -0.822369 4 6 0 -0.793298 -0.744233 -0.822369 5 6 0 -1.895920 -1.416557 -0.113810 6 6 0 -2.877186 -0.729117 0.501185 7 1 0 -3.694373 1.229144 1.019572 8 1 0 -1.879867 2.506729 -0.116255 9 1 0 -1.879867 -2.506729 -0.116255 10 1 0 -3.694373 -1.229144 1.019572 11 6 0 0.160577 -1.472091 -1.428169 12 6 0 0.160577 1.472091 -1.428169 13 1 0 0.171334 2.552592 -1.427314 14 8 0 1.570083 0.000000 1.979608 15 16 0 1.975161 0.000000 0.635274 16 8 0 3.150111 0.000000 -0.137133 17 1 0 0.982870 1.049367 -1.989005 18 1 0 0.171334 -2.552592 -1.427314 19 1 0 0.982870 -1.049367 -1.989005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438241 2.833115 2.527221 1.473042 0.000000 6 C 1.458234 2.438241 2.874916 2.468727 1.346728 7 H 1.089287 2.134037 3.470464 3.962726 3.393924 8 H 2.129738 1.090293 2.187607 3.499712 3.923321 9 H 3.441886 3.923321 3.499712 2.187607 1.090293 10 H 2.184332 3.393924 3.962726 3.470464 2.134037 11 C 4.218498 3.781667 2.487762 1.344116 2.441271 12 C 3.674564 2.441271 1.344116 2.487762 3.781667 13 H 4.041985 2.699890 2.136969 3.487912 4.664009 14 O 4.742948 4.289780 3.740391 3.740391 4.289779 15 S 4.908653 4.189634 3.216049 3.216049 4.189634 16 O 6.104701 5.241146 4.071106 4.071106 5.241146 17 H 4.604741 3.455231 2.146840 2.780794 4.229016 18 H 4.876699 4.664009 3.487912 2.136969 2.699890 19 H 4.925859 4.229016 2.780794 2.146840 3.455231 6 7 8 9 10 6 C 0.000000 7 H 2.184332 0.000000 8 H 3.441886 2.492942 0.000000 9 H 2.129738 4.305727 5.013459 0.000000 10 H 1.089287 2.458287 4.305727 2.492942 0.000000 11 C 3.674564 5.305539 4.659993 2.637235 4.572866 12 C 4.218498 4.572866 2.637235 4.659993 5.305539 13 H 4.876699 4.762610 2.434831 5.614538 5.935694 14 O 4.742948 5.490625 4.751683 4.751682 5.490625 15 S 4.908652 5.813957 4.659370 4.659370 5.813957 16 O 6.104701 7.049520 5.620036 5.620036 7.049520 17 H 4.925859 5.564213 3.718381 4.934398 6.009971 18 H 4.041985 5.935694 5.614538 2.434831 4.762610 19 H 4.604741 6.009971 4.934398 3.718381 5.564213 11 12 13 14 15 11 C 0.000000 12 C 2.944181 0.000000 13 H 4.024698 1.080556 0.000000 14 O 3.970731 3.970731 4.480998 0.000000 15 S 3.117301 3.117301 3.744835 1.404037 0.000000 16 O 3.573673 3.573673 4.129577 2.641416 1.406101 17 H 2.710803 1.081387 1.798270 4.146791 2.995439 18 H 1.080556 4.024698 5.105185 4.480998 3.744835 19 H 1.081387 2.710803 3.734729 4.146791 2.995439 16 17 18 19 16 O 0.000000 17 H 3.037685 0.000000 18 H 4.129577 3.734729 0.000000 19 H 3.037685 2.098735 1.798270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119669 0.6149655 0.6141796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541755837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938167090E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064393 0.000007865 0.000132716 2 6 -0.000134242 -0.000010325 -0.000144244 3 6 -0.000289130 0.000005133 -0.000398104 4 6 -0.000289143 -0.000005132 -0.000398128 5 6 -0.000134248 0.000010324 -0.000144259 6 6 0.000064399 -0.000007864 0.000132728 7 1 0.000022080 -0.000001673 0.000026523 8 1 -0.000012917 -0.000001202 -0.000015695 9 1 -0.000012917 0.000001201 -0.000015696 10 1 0.000022083 0.000001673 0.000026529 11 6 -0.000427516 0.000013963 -0.000612903 12 6 -0.000427522 -0.000013961 -0.000612914 13 1 -0.000036932 -0.000001544 -0.000057110 14 8 0.000924951 -0.000000001 0.000769929 15 16 0.000698642 0.000000013 0.001245706 16 8 0.000090884 -0.000000012 0.000243539 17 1 -0.000042967 -0.000002721 -0.000060756 18 1 -0.000036939 0.000001543 -0.000057118 19 1 -0.000042959 0.000002719 -0.000060743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245706 RMS 0.000304998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509133 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57243 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876204 0.729123 0.503728 2 6 0 -1.898305 1.416561 -0.116599 3 6 0 -0.798715 0.744229 -0.829871 4 6 0 -0.798715 -0.744229 -0.829871 5 6 0 -1.898305 -1.416561 -0.116599 6 6 0 -2.876203 -0.729123 0.503728 7 1 0 -3.690779 1.229133 1.026214 8 1 0 -1.882669 2.506733 -0.119772 9 1 0 -1.882669 -2.506733 -0.119773 10 1 0 -3.690779 -1.229133 1.026214 11 6 0 0.152559 -1.471926 -1.439833 12 6 0 0.152558 1.471926 -1.439833 13 1 0 0.163094 2.552384 -1.440086 14 8 0 1.583183 0.000000 1.990822 15 16 0 1.980137 0.000000 0.644033 16 8 0 3.151449 0.000000 -0.133859 17 1 0 0.973495 1.048555 -2.002132 18 1 0 0.163094 -2.552384 -1.440086 19 1 0 0.973495 -1.048555 -2.002131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874928 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527225 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 1.089282 2.134037 3.470478 3.962732 3.393919 8 H 2.129733 1.090289 2.187606 3.499707 3.923327 9 H 3.441894 3.923327 3.499707 2.187606 1.090289 10 H 2.184329 3.393919 3.962732 3.470478 2.134037 11 C 4.218465 3.781580 2.487632 1.344068 2.441322 12 C 3.674586 2.441322 1.344068 2.487632 3.781580 13 H 4.042279 2.700199 2.137023 3.487850 4.664066 14 O 4.757015 4.309132 3.766115 3.766115 4.309133 15 S 4.912774 4.198514 3.232381 3.232381 4.198514 16 O 6.104977 5.244708 4.079474 4.079474 5.244708 17 H 4.604514 3.455126 2.146518 2.780107 4.228388 18 H 4.876887 4.664066 3.487850 2.137023 2.700199 19 H 4.925409 4.228388 2.780107 2.146518 3.455126 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.441894 2.492953 0.000000 9 H 2.129733 4.305722 5.013467 0.000000 10 H 1.089282 2.458265 4.305722 2.492953 0.000000 11 C 3.674586 5.305502 4.659875 2.637335 4.572919 12 C 4.218465 4.572919 2.637336 4.659875 5.305502 13 H 4.876888 4.762979 2.435253 5.614539 5.935895 14 O 4.757015 5.500537 4.769743 4.769743 5.500537 15 S 4.912774 5.815163 4.667802 4.667803 5.815163 16 O 6.104976 7.047882 5.623723 5.623723 7.047881 17 H 4.925409 5.564076 3.718499 4.933662 6.009509 18 H 4.042279 5.935895 5.614539 2.435253 4.762979 19 H 4.604514 6.009509 4.933662 3.718499 5.564076 11 12 13 14 15 11 C 0.000000 12 C 2.943851 0.000000 13 H 4.024323 1.080510 0.000000 14 O 3.997829 3.997830 4.505823 0.000000 15 S 3.138328 3.138328 3.762959 1.404070 0.000000 16 O 3.586848 3.586848 4.141396 2.640782 1.406090 17 H 2.709786 1.081369 1.798374 4.173112 3.019103 18 H 1.080510 4.024323 5.104768 4.505823 3.762959 19 H 1.081369 2.709786 3.733551 4.173111 3.019102 16 17 18 19 16 O 0.000000 17 H 3.055061 0.000000 18 H 4.141396 3.733551 0.000000 19 H 3.055060 2.097110 1.798374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017259 0.6127040 0.6119719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551185133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297349010E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056903 0.000007290 0.000117765 2 6 -0.000127174 -0.000009940 -0.000136149 3 6 -0.000274596 0.000005166 -0.000375448 4 6 -0.000274576 -0.000005167 -0.000375410 5 6 -0.000127166 0.000009941 -0.000136129 6 6 0.000056892 -0.000007291 0.000117744 7 1 0.000020399 -0.000001579 0.000023997 8 1 -0.000012075 -0.000001131 -0.000014507 9 1 -0.000012074 0.000001131 -0.000014504 10 1 0.000020395 0.000001579 0.000023989 11 6 -0.000408425 0.000012467 -0.000578570 12 6 -0.000408416 -0.000012470 -0.000578552 13 1 -0.000035239 -0.000001322 -0.000053526 14 8 0.000893084 0.000000002 0.000733405 15 16 0.000673925 -0.000000014 0.001193494 16 8 0.000076506 0.000000013 0.000221783 17 1 -0.000041560 -0.000002220 -0.000057925 18 1 -0.000035229 0.000001322 -0.000053514 19 1 -0.000041572 0.000002222 -0.000057944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193494 RMS 0.000291104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81673 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875303 0.729129 0.506106 2 6 0 -1.900689 1.416562 -0.119363 3 6 0 -0.804128 0.744223 -0.837300 4 6 0 -0.804127 -0.744223 -0.837300 5 6 0 -1.900689 -1.416562 -0.119363 6 6 0 -2.875303 -0.729129 0.506106 7 1 0 -3.687316 1.229122 1.032570 8 1 0 -1.885432 2.506734 -0.123190 9 1 0 -1.885432 -2.506734 -0.123190 10 1 0 -3.687316 -1.229123 1.032570 11 6 0 0.144520 -1.471783 -1.451405 12 6 0 0.144520 1.471783 -1.451404 13 1 0 0.154843 2.552200 -1.452663 14 8 0 1.596460 0.000000 2.002065 15 16 0 1.985170 0.000000 0.652843 16 8 0 3.152665 0.000000 -0.130744 17 1 0 0.964016 1.047827 -2.015329 18 1 0 0.154844 -2.552200 -1.452663 19 1 0 0.964015 -1.047827 -2.015329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468752 1.346718 7 H 1.089277 2.134039 3.470492 3.962737 3.393911 8 H 2.129727 1.090285 2.187605 3.499699 3.923328 9 H 3.441898 3.923328 3.499700 2.187605 1.090285 10 H 2.184326 3.393911 3.962737 3.470492 2.134039 11 C 4.218435 3.781501 2.487517 1.344024 2.441365 12 C 3.674604 2.441365 1.344024 2.487517 3.781501 13 H 4.042543 2.700477 2.137072 3.487794 4.664116 14 O 4.771393 4.328644 3.791924 3.791924 4.328644 15 S 4.917047 4.207475 3.248780 3.248780 4.207475 16 O 6.105211 5.248158 4.087701 4.087701 5.248158 17 H 4.604299 3.455023 2.146219 2.779483 4.227817 18 H 4.877057 4.664116 3.487794 2.137072 2.700477 19 H 4.924995 4.227817 2.779483 2.146219 3.455023 6 7 8 9 10 6 C 0.000000 7 H 2.184326 0.000000 8 H 3.441898 2.492962 0.000000 9 H 2.129727 4.305716 5.013468 0.000000 10 H 1.089277 2.458245 4.305716 2.492962 0.000000 11 C 3.674604 5.305468 4.659770 2.637420 4.572962 12 C 4.218435 4.572962 2.637420 4.659770 5.305468 13 H 4.877057 4.763308 2.435629 5.614538 5.936074 14 O 4.771393 5.510804 4.787901 4.787901 5.510804 15 S 4.917047 5.816531 4.676270 4.676269 5.816531 16 O 6.105211 7.046232 5.627273 5.627272 7.046232 17 H 4.924995 5.563941 3.718595 4.932996 6.009083 18 H 4.042543 5.936074 5.614538 2.435629 4.763308 19 H 4.604299 6.009083 4.932996 3.718595 5.563941 11 12 13 14 15 11 C 0.000000 12 C 2.943566 0.000000 13 H 4.023996 1.080467 0.000000 14 O 4.025013 4.025013 4.530688 0.000000 15 S 3.159429 3.159429 3.781134 1.404100 0.000000 16 O 3.599893 3.599892 4.153087 2.640198 1.406077 17 H 2.708878 1.081352 1.798469 4.199688 3.042998 18 H 1.080467 4.023996 5.104400 4.530687 3.781134 19 H 1.081352 2.708878 3.732499 4.199689 3.042998 16 17 18 19 16 O 0.000000 17 H 3.072424 0.000000 18 H 4.153087 3.732499 0.000000 19 H 3.072425 2.095655 1.798469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916654 0.6111964 0.6089787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574523838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593262611E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050327 0.000006805 0.000104787 2 6 -0.000121047 -0.000009569 -0.000129140 3 6 -0.000261681 0.000005189 -0.000355354 4 6 -0.000261702 -0.000005189 -0.000355391 5 6 -0.000121052 0.000009568 -0.000129161 6 6 0.000050338 -0.000006803 0.000104810 7 1 0.000018906 -0.000001497 0.000021796 8 1 -0.000011347 -0.000001067 -0.000013495 9 1 -0.000011348 0.000001067 -0.000013499 10 1 0.000018910 0.000001496 0.000021802 11 6 -0.000391259 0.000011297 -0.000547909 12 6 -0.000391268 -0.000011294 -0.000547928 13 1 -0.000033690 -0.000001145 -0.000050331 14 8 0.000864767 0.000000001 0.000700340 15 16 0.000651451 0.000000014 0.001146208 16 8 0.000063975 -0.000000015 0.000203444 17 1 -0.000040295 -0.000001818 -0.000055327 18 1 -0.000033702 0.000001144 -0.000050345 19 1 -0.000040283 0.000001815 -0.000055307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146208 RMS 0.000278700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590065 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06104 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874479 0.729133 0.508330 2 6 0 -1.903074 1.416561 -0.122108 3 6 0 -0.809537 0.744217 -0.844662 4 6 0 -0.809537 -0.744217 -0.844662 5 6 0 -1.903074 -1.416561 -0.122109 6 6 0 -2.874479 -0.729134 0.508330 7 1 0 -3.683975 1.229113 1.038659 8 1 0 -1.888163 2.506731 -0.126522 9 1 0 -1.888163 -2.506731 -0.126523 10 1 0 -3.683975 -1.229113 1.038659 11 6 0 0.136466 -1.471659 -1.462883 12 6 0 0.136466 1.471659 -1.462884 13 1 0 0.146587 2.552037 -1.465054 14 8 0 1.609913 0.000000 2.013330 15 16 0 1.990254 0.000000 0.661696 16 8 0 3.153766 0.000000 -0.127770 17 1 0 0.954444 1.047174 -2.028578 18 1 0 0.146587 -2.552037 -1.465055 19 1 0 0.954445 -1.047174 -2.028577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 1.089271 2.134040 3.470507 3.962742 3.393904 8 H 2.129721 1.090281 2.187605 3.499689 3.923323 9 H 3.441900 3.923323 3.499689 2.187605 1.090281 10 H 2.184322 3.393904 3.962742 3.470507 2.134040 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 C 3.674618 2.441400 1.343983 2.487414 3.781430 13 H 4.042779 2.700726 2.137117 3.487743 4.664159 14 O 4.786066 4.348312 3.817815 3.817815 4.348312 15 S 4.921461 4.216514 3.265241 3.265241 4.216515 16 O 6.105408 5.251505 4.095798 4.095798 5.251505 17 H 4.604096 3.454921 2.145942 2.778915 4.227295 18 H 4.877209 4.664159 3.487743 2.137117 2.700726 19 H 4.924614 4.227295 2.778915 2.145942 3.454921 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441900 2.492970 0.000000 9 H 2.129721 4.305708 5.013463 0.000000 10 H 1.089271 2.458226 4.305708 2.492970 0.000000 11 C 3.674618 5.305436 4.659675 2.637490 4.572998 12 C 4.218407 4.572998 2.637491 4.659675 5.305436 13 H 4.877209 4.763603 2.435966 5.614536 5.936235 14 O 4.786066 5.521408 4.806162 4.806163 5.521408 15 S 4.921462 5.818049 4.684773 4.684774 5.818049 16 O 6.105408 7.044571 5.630697 5.630697 7.044571 17 H 4.924614 5.563810 3.718674 4.932390 6.008690 18 H 4.042779 5.936235 5.614536 2.435966 4.763603 19 H 4.604097 6.008690 4.932390 3.718674 5.563810 11 12 13 14 15 11 C 0.000000 12 C 2.943319 0.000000 13 H 4.023709 1.080427 0.000000 14 O 4.052269 4.052269 4.555586 0.000000 15 S 3.180589 3.180589 3.799350 1.404127 0.000000 16 O 3.612812 3.612813 4.164655 2.639657 1.406065 17 H 2.708066 1.081336 1.798556 4.226491 3.067091 18 H 1.080427 4.023709 5.104073 4.555587 3.799351 19 H 1.081336 2.708066 3.731556 4.226490 3.067090 16 17 18 19 16 O 0.000000 17 H 3.089768 0.000000 18 H 4.164654 3.731556 0.000000 19 H 3.089766 2.094348 1.798556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817885 0.6096573 0.6059872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2612832211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832709284E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 0.000044635 0.000006363 0.000093608 2 6 -0.000115718 -0.000009215 -0.000123159 3 6 -0.000250271 0.000005188 -0.000337596 4 6 -0.000250251 -0.000005188 -0.000337563 5 6 -0.000115714 0.000009216 -0.000123137 6 6 0.000044624 -0.000006365 0.000093585 7 1 0.000017605 -0.000001420 0.000019900 8 1 -0.000010724 -0.000001013 -0.000012643 9 1 -0.000010723 0.000001013 -0.000012640 10 1 0.000017602 0.000001420 0.000019893 11 6 -0.000375712 0.000010368 -0.000520422 12 6 -0.000375703 -0.000010370 -0.000520404 13 1 -0.000032309 -0.000001000 -0.000047518 14 8 0.000839407 0.000000001 0.000670210 15 16 0.000630751 -0.000000014 0.001103150 16 8 0.000053014 0.000000013 0.000187985 17 1 -0.000039102 -0.000001485 -0.000052862 18 1 -0.000032297 0.000001000 -0.000047504 19 1 -0.000039116 0.000001488 -0.000052884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103150 RMS 0.000267550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653611 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30534 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873728 0.729138 0.510412 2 6 0 -1.905464 1.416558 -0.124841 3 6 0 -0.814945 0.744210 -0.851961 4 6 0 -0.814945 -0.744210 -0.851961 5 6 0 -1.905463 -1.416558 -0.124841 6 6 0 -2.873728 -0.729138 0.510412 7 1 0 -3.680746 1.229104 1.044506 8 1 0 -1.890869 2.506726 -0.129785 9 1 0 -1.890868 -2.506726 -0.129784 10 1 0 -3.680746 -1.229104 1.044506 11 6 0 0.128399 -1.471551 -1.474270 12 6 0 0.128399 1.471551 -1.474270 13 1 0 0.138329 2.551891 -1.477269 14 8 0 1.623535 0.000000 2.024609 15 16 0 1.995383 0.000000 0.670586 16 8 0 3.154759 0.000000 -0.124919 17 1 0 0.944794 1.046584 -2.041857 18 1 0 0.138330 -2.551890 -1.477269 19 1 0 0.944794 -1.046584 -2.041858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874961 2.468780 1.346710 7 H 1.089266 2.134042 3.470522 3.962747 3.393895 8 H 2.129715 1.090278 2.187605 3.499677 3.923314 9 H 3.441901 3.923314 3.499677 2.187605 1.090278 10 H 2.184318 3.393895 3.962747 3.470522 2.134042 11 C 4.218383 3.781366 2.487320 1.343946 2.441430 12 C 3.674629 2.441430 1.343946 2.487320 3.781366 13 H 4.042993 2.700950 2.137159 3.487696 4.664197 14 O 4.801022 4.368135 3.843786 3.843786 4.368135 15 S 4.926006 4.225629 3.281759 3.281759 4.225629 16 O 6.105566 5.254759 4.103778 4.103778 5.254758 17 H 4.603907 3.454823 2.145685 2.778395 4.226818 18 H 4.877347 4.664197 3.487696 2.137160 2.700951 19 H 4.924264 4.226818 2.778395 2.145685 3.454823 6 7 8 9 10 6 C 0.000000 7 H 2.184318 0.000000 8 H 3.441901 2.492977 0.000000 9 H 2.129715 4.305699 5.013453 0.000000 10 H 1.089266 2.458208 4.305699 2.492977 0.000000 11 C 3.674629 5.305407 4.659589 2.637550 4.573028 12 C 4.218383 4.573028 2.637550 4.659589 5.305407 13 H 4.877346 4.763869 2.436267 5.614532 5.936380 14 O 4.801022 5.532332 4.824534 4.824533 5.532332 15 S 4.926006 5.819703 4.693317 4.693316 5.819703 16 O 6.105566 7.042895 5.634009 5.634009 7.042895 17 H 4.924264 5.563683 3.718739 4.931838 6.008328 18 H 4.042993 5.936380 5.614532 2.436268 4.763869 19 H 4.603907 6.008328 4.931838 3.718739 5.563683 11 12 13 14 15 11 C 0.000000 12 C 2.943102 0.000000 13 H 4.023455 1.080389 0.000000 14 O 4.079589 4.079589 4.580517 0.000000 15 S 3.201796 3.201796 3.817601 1.404154 0.000000 16 O 3.625613 3.625613 4.176104 2.639151 1.406052 17 H 2.707335 1.081320 1.798636 4.253490 3.091347 18 H 1.080389 4.023455 5.103781 4.580516 3.817600 19 H 1.081320 2.707335 3.730706 4.253491 3.091348 16 17 18 19 16 O 0.000000 17 H 3.107078 0.000000 18 H 4.176104 3.730706 0.000000 19 H 3.107079 2.093169 1.798636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720970 0.6080875 0.6029982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9667124358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021387390E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039704 0.000006006 0.000083854 2 6 -0.000111051 -0.000008892 -0.000117920 3 6 -0.000240017 0.000005180 -0.000321681 4 6 -0.000240036 -0.000005179 -0.000321712 5 6 -0.000111055 0.000008891 -0.000117942 6 6 0.000039716 -0.000006004 0.000083878 7 1 0.000016460 -0.000001357 0.000018236 8 1 -0.000010186 -0.000000965 -0.000011916 9 1 -0.000010187 0.000000965 -0.000011919 10 1 0.000016463 0.000001356 0.000018241 11 6 -0.000361491 0.000009635 -0.000495536 12 6 -0.000361499 -0.000009632 -0.000495553 13 1 -0.000031018 -0.000000885 -0.000044975 14 8 0.000816451 -0.000000002 0.000642519 15 16 0.000611447 0.000000016 0.001063682 16 8 0.000043336 -0.000000014 0.000174899 17 1 -0.000038011 -0.000001224 -0.000050595 18 1 -0.000031029 0.000000885 -0.000044988 19 1 -0.000037997 0.000001221 -0.000050572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063682 RMS 0.000257441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738490 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54964 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873041 0.729141 0.512363 2 6 0 -1.907860 1.416553 -0.127565 3 6 0 -0.820354 0.744202 -0.859203 4 6 0 -0.820354 -0.744202 -0.859203 5 6 0 -1.907860 -1.416553 -0.127566 6 6 0 -2.873041 -0.729141 0.512363 7 1 0 -3.677617 1.229096 1.050129 8 1 0 -1.893556 2.506720 -0.132991 9 1 0 -1.893556 -2.506720 -0.132992 10 1 0 -3.677617 -1.229096 1.050129 11 6 0 0.120323 -1.471455 -1.485564 12 6 0 0.120323 1.471455 -1.485564 13 1 0 0.130075 2.551759 -1.489316 14 8 0 1.637325 0.000000 2.035896 15 16 0 2.000551 0.000000 0.679508 16 8 0 3.155649 0.000000 -0.122177 17 1 0 0.935075 1.046049 -2.055153 18 1 0 0.130075 -2.551759 -1.489316 19 1 0 0.935076 -1.046049 -2.055152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527216 1.488404 0.000000 5 C 2.438255 2.833105 2.527216 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 1.089261 2.134044 3.470536 3.962752 3.393886 8 H 2.129709 1.090275 2.187605 3.499663 3.923302 9 H 3.441899 3.923302 3.499663 2.187605 1.090275 10 H 2.184314 3.393886 3.962752 3.470536 2.134044 11 C 4.218361 3.781306 2.487235 1.343912 2.441454 12 C 3.674639 2.441454 1.343912 2.487235 3.781306 13 H 4.043187 2.701154 2.137199 3.487652 4.664229 14 O 4.816244 4.388111 3.869835 3.869835 4.388111 15 S 4.930667 4.234815 3.298329 3.298329 4.234815 16 O 6.105685 5.257925 4.111648 4.111648 5.257925 17 H 4.603729 3.454728 2.145447 2.777918 4.226379 18 H 4.877472 4.664229 3.487652 2.137199 2.701154 19 H 4.923941 4.226379 2.777918 2.145447 3.454728 6 7 8 9 10 6 C 0.000000 7 H 2.184314 0.000000 8 H 3.441899 2.492984 0.000000 9 H 2.129709 4.305690 5.013439 0.000000 10 H 1.089261 2.458191 4.305690 2.492984 0.000000 11 C 3.674639 5.305381 4.659510 2.637600 4.573054 12 C 4.218361 4.573054 2.637600 4.659510 5.305381 13 H 4.877472 4.764109 2.436540 5.614526 5.936511 14 O 4.816244 5.543557 4.843019 4.843020 5.543557 15 S 4.930668 5.821480 4.701900 4.701901 5.821480 16 O 6.105685 7.041200 5.637219 5.637219 7.041200 17 H 4.923941 5.563561 3.718793 4.931332 6.007994 18 H 4.043187 5.936511 5.614526 2.436540 4.764109 19 H 4.603729 6.007994 4.931332 3.718793 5.563561 11 12 13 14 15 11 C 0.000000 12 C 2.942910 0.000000 13 H 4.023227 1.080354 0.000000 14 O 4.106964 4.106965 4.605475 0.000000 15 S 3.223038 3.223038 3.835877 1.404180 0.000000 16 O 3.638298 3.638298 4.187439 2.638671 1.406041 17 H 2.706674 1.081306 1.798710 4.280661 3.115739 18 H 1.080354 4.023227 5.103518 4.605475 3.835877 19 H 1.081306 2.706674 3.729936 4.280660 3.115738 16 17 18 19 16 O 0.000000 17 H 3.124351 0.000000 18 H 4.187439 3.729936 0.000000 19 H 3.124349 2.092099 1.798710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625918 0.6064878 0.6000132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6738383031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163972789E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035473 0.000005678 0.000075393 2 6 -0.000106918 -0.000008597 -0.000113387 3 6 -0.000230804 0.000005150 -0.000307399 4 6 -0.000230784 -0.000005151 -0.000307366 5 6 -0.000106914 0.000008598 -0.000113364 6 6 0.000035461 -0.000005680 0.000075368 7 1 0.000015465 -0.000001296 0.000016787 8 1 -0.000009719 -0.000000924 -0.000011302 9 1 -0.000009718 0.000000925 -0.000011298 10 1 0.000015462 0.000001297 0.000016781 11 6 -0.000348356 0.000009047 -0.000472864 12 6 -0.000348348 -0.000009050 -0.000472847 13 1 -0.000029843 -0.000000792 -0.000042699 14 8 0.000795396 0.000000003 0.000616829 15 16 0.000593199 -0.000000018 0.001027181 16 8 0.000034691 0.000000015 0.000163736 17 1 -0.000036948 -0.000001006 -0.000048420 18 1 -0.000029832 0.000000792 -0.000042687 19 1 -0.000036961 0.000001009 -0.000048441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027181 RMS 0.000248177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843379 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79395 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872415 0.729144 0.514194 2 6 0 -1.910265 1.416546 -0.130288 3 6 0 -0.825766 0.744193 -0.866394 4 6 0 -0.825766 -0.744193 -0.866393 5 6 0 -1.910264 -1.416546 -0.130287 6 6 0 -2.872415 -0.729144 0.514194 7 1 0 -3.674579 1.229088 1.055550 8 1 0 -1.896232 2.506711 -0.136155 9 1 0 -1.896231 -2.506712 -0.136154 10 1 0 -3.674579 -1.229088 1.055550 11 6 0 0.112241 -1.471369 -1.496768 12 6 0 0.112241 1.471369 -1.496767 13 1 0 0.121826 2.551639 -1.501204 14 8 0 1.651277 0.000000 2.047186 15 16 0 2.005752 0.000000 0.688456 16 8 0 3.156440 0.000000 -0.119529 17 1 0 0.925300 1.045561 -2.068447 18 1 0 0.121827 -2.551639 -1.501204 19 1 0 0.925300 -1.045561 -2.068448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 1.089256 2.134047 3.470551 3.962757 3.393876 8 H 2.129703 1.090271 2.187605 3.499647 3.923287 9 H 3.441896 3.923287 3.499647 2.187605 1.090271 10 H 2.184309 3.393876 3.962757 3.470551 2.134047 11 C 4.218340 3.781250 2.487156 1.343880 2.441476 12 C 3.674648 2.441476 1.343880 2.487156 3.781250 13 H 4.043364 2.701340 2.137235 3.487610 4.664257 14 O 4.831718 4.408240 3.895961 3.895961 4.408239 15 S 4.935436 4.244070 3.314947 3.314947 4.244069 16 O 6.105763 5.261009 4.119417 4.119417 5.261009 17 H 4.603563 3.454637 2.145224 2.777479 4.225975 18 H 4.877586 4.664257 3.487610 2.137235 2.701340 19 H 4.923642 4.225975 2.777479 2.145224 3.454637 6 7 8 9 10 6 C 0.000000 7 H 2.184309 0.000000 8 H 3.441896 2.492991 0.000000 9 H 2.129703 4.305680 5.013423 0.000000 10 H 1.089256 2.458176 4.305680 2.492991 0.000000 11 C 3.674648 5.305356 4.659437 2.637644 4.573077 12 C 4.218340 4.573077 2.637644 4.659437 5.305356 13 H 4.877586 4.764328 2.436788 5.614519 5.936630 14 O 4.831718 5.555065 4.861625 4.861625 5.555065 15 S 4.935435 5.823364 4.710527 4.710526 5.823364 16 O 6.105763 7.039481 5.640334 5.640334 7.039481 17 H 4.923642 5.563446 3.718838 4.930866 6.007685 18 H 4.043364 5.936630 5.614519 2.436788 4.764328 19 H 4.603563 6.007685 4.930866 3.718838 5.563446 11 12 13 14 15 11 C 0.000000 12 C 2.942738 0.000000 13 H 4.023022 1.080321 0.000000 14 O 4.134388 4.134388 4.630459 0.000000 15 S 3.244304 3.244304 3.854173 1.404208 0.000000 16 O 3.650871 3.650871 4.198662 2.638213 1.406031 17 H 2.706071 1.081293 1.798778 4.307978 3.140237 18 H 1.080321 4.023022 5.103277 4.630459 3.854172 19 H 1.081293 2.706071 3.729234 4.307979 3.140238 16 17 18 19 16 O 0.000000 17 H 3.141570 0.000000 18 H 4.198662 3.729234 0.000000 19 H 3.141571 2.091123 1.798778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532730 0.6048593 0.5970332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3827519802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264237193E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031818 0.000005421 0.000067896 2 6 -0.000103216 -0.000008328 -0.000109317 3 6 -0.000222311 0.000005125 -0.000294311 4 6 -0.000222331 -0.000005124 -0.000294345 5 6 -0.000103220 0.000008327 -0.000109338 6 6 0.000031829 -0.000005419 0.000067920 7 1 0.000014583 -0.000001246 0.000015492 8 1 -0.000009312 -0.000000889 -0.000010767 9 1 -0.000009314 0.000000889 -0.000010771 10 1 0.000014585 0.000001246 0.000015497 11 6 -0.000336066 0.000008584 -0.000451935 12 6 -0.000336075 -0.000008581 -0.000451952 13 1 -0.000028725 -0.000000718 -0.000040607 14 8 0.000775807 -0.000000004 0.000592727 15 16 0.000575715 0.000000020 0.000993092 16 8 0.000026848 -0.000000016 0.000154104 17 1 -0.000035944 -0.000000834 -0.000046393 18 1 -0.000028737 0.000000718 -0.000040620 19 1 -0.000035932 0.000000830 -0.000046372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993092 RMS 0.000239585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971804 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03825 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871841 0.729147 0.515915 2 6 0 -1.912679 1.416539 -0.133011 3 6 0 -0.831181 0.744184 -0.873536 4 6 0 -0.831181 -0.744184 -0.873536 5 6 0 -1.912680 -1.416539 -0.133012 6 6 0 -2.871841 -0.729147 0.515915 7 1 0 -3.671622 1.229080 1.060785 8 1 0 -1.898899 2.506702 -0.139286 9 1 0 -1.898900 -2.506702 -0.139287 10 1 0 -3.671622 -1.229080 1.060785 11 6 0 0.104158 -1.471291 -1.507880 12 6 0 0.104157 1.471291 -1.507881 13 1 0 0.113588 2.551528 -1.512940 14 8 0 1.665390 0.000000 2.058474 15 16 0 2.010980 0.000000 0.697428 16 8 0 3.157133 0.000000 -0.116965 17 1 0 0.915478 1.045113 -2.081727 18 1 0 0.113588 -2.551528 -1.512940 19 1 0 0.915479 -1.045113 -2.081725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 1.089250 2.134050 3.470566 3.962761 3.393867 8 H 2.129697 1.090268 2.187605 3.499629 3.923270 9 H 3.441892 3.923270 3.499629 2.187605 1.090268 10 H 2.184304 3.393867 3.962761 3.470566 2.134050 11 C 4.218322 3.781198 2.487082 1.343851 2.441494 12 C 3.674656 2.441494 1.343851 2.487082 3.781198 13 H 4.043528 2.701511 2.137269 3.487570 4.664281 14 O 4.847433 4.428518 3.922163 3.922163 4.428518 15 S 4.940298 4.253389 3.331609 3.331609 4.253389 16 O 6.105794 5.264014 4.127089 4.127089 5.264014 17 H 4.603408 3.454551 2.145017 2.777071 4.225600 18 H 4.877691 4.664281 3.487570 2.137269 2.701511 19 H 4.923365 4.225600 2.777071 2.145017 3.454551 6 7 8 9 10 6 C 0.000000 7 H 2.184304 0.000000 8 H 3.441892 2.492997 0.000000 9 H 2.129697 4.305669 5.013404 0.000000 10 H 1.089250 2.458161 4.305669 2.492997 0.000000 11 C 3.674656 5.305333 4.659369 2.637682 4.573097 12 C 4.218322 4.573097 2.637682 4.659369 5.305333 13 H 4.877691 4.764530 2.437015 5.614510 5.936740 14 O 4.847433 5.566841 4.880355 4.880356 5.566841 15 S 4.940298 5.825344 4.719195 4.719196 5.825344 16 O 6.105794 7.037729 5.643361 5.643361 7.037729 17 H 4.923365 5.563336 3.718876 4.930434 6.007397 18 H 4.043528 5.936739 5.614510 2.437015 4.764530 19 H 4.603408 6.007397 4.930434 3.718876 5.563336 11 12 13 14 15 11 C 0.000000 12 C 2.942582 0.000000 13 H 4.022833 1.080290 0.000000 14 O 4.161854 4.161854 4.655469 0.000000 15 S 3.265586 3.265586 3.872482 1.404237 0.000000 16 O 3.663332 3.663333 4.209776 2.637770 1.406024 17 H 2.705518 1.081281 1.798842 4.335423 3.164820 18 H 1.080290 4.022833 5.103056 4.655469 3.872483 19 H 1.081281 2.705518 3.728588 4.335422 3.164819 16 17 18 19 16 O 0.000000 17 H 3.158729 0.000000 18 H 4.209776 3.728588 0.000000 19 H 3.158728 2.090225 1.798842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441401 0.6032031 0.5940594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0935400537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325149751E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028668 0.000005179 0.000061287 2 6 -0.000099841 -0.000008082 -0.000105701 3 6 -0.000214471 0.000005070 -0.000282292 4 6 -0.000214452 -0.000005071 -0.000282259 5 6 -0.000099838 0.000008083 -0.000105681 6 6 0.000028657 -0.000005180 0.000061264 7 1 0.000013807 -0.000001202 0.000014343 8 1 -0.000008949 -0.000000859 -0.000010306 9 1 -0.000008948 0.000000859 -0.000010302 10 1 0.000013805 0.000001203 0.000014339 11 6 -0.000324420 0.000008193 -0.000432444 12 6 -0.000324410 -0.000008196 -0.000432425 13 1 -0.000027692 -0.000000659 -0.000038701 14 8 0.000757283 -0.000000002 0.000569857 15 16 0.000558771 -0.000000008 0.000960921 16 8 0.000019599 0.000000011 0.000145653 17 1 -0.000034938 -0.000000688 -0.000044421 18 1 -0.000027680 0.000000659 -0.000038689 19 1 -0.000034950 0.000000692 -0.000044441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960921 RMS 0.000231514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120621 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28256 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871316 0.729149 0.517533 2 6 0 -1.915106 1.416531 -0.135742 3 6 0 -0.836601 0.744174 -0.880636 4 6 0 -0.836600 -0.744174 -0.880636 5 6 0 -1.915106 -1.416531 -0.135741 6 6 0 -2.871316 -0.729149 0.517533 7 1 0 -3.668737 1.229073 1.065849 8 1 0 -1.901565 2.506692 -0.142397 9 1 0 -1.901565 -2.506692 -0.142396 10 1 0 -3.668737 -1.229073 1.065849 11 6 0 0.096075 -1.471219 -1.518904 12 6 0 0.096075 1.471219 -1.518904 13 1 0 0.105362 2.551425 -1.524534 14 8 0 1.679661 0.000000 2.069757 15 16 0 2.016231 0.000000 0.706420 16 8 0 3.157730 0.000000 -0.114475 17 1 0 0.905621 1.044698 -2.094976 18 1 0 0.105362 -2.551425 -1.524534 19 1 0 0.905620 -1.044697 -2.094977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.875000 2.527189 1.488347 0.000000 5 C 2.438247 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 1.089245 2.134053 3.470580 3.962765 3.393857 8 H 2.129691 1.090265 2.187605 3.499610 3.923252 9 H 3.441887 3.923252 3.499610 2.187605 1.090265 10 H 2.184299 3.393857 3.962765 3.470580 2.134053 11 C 4.218305 3.781148 2.487013 1.343824 2.441511 12 C 3.674664 2.441511 1.343824 2.487013 3.781148 13 H 4.043679 2.701670 2.137301 3.487530 4.664301 14 O 4.863379 4.448947 3.948441 3.948440 4.448947 15 S 4.945246 4.262770 3.348311 3.348311 4.262769 16 O 6.105775 5.266941 4.134667 4.134667 5.266941 17 H 4.603262 3.454469 2.144824 2.776692 4.225250 18 H 4.877788 4.664301 3.487530 2.137301 2.701670 19 H 4.923107 4.225250 2.776692 2.144824 3.454469 6 7 8 9 10 6 C 0.000000 7 H 2.184299 0.000000 8 H 3.441887 2.493003 0.000000 9 H 2.129691 4.305658 5.013384 0.000000 10 H 1.089245 2.458146 4.305658 2.493003 0.000000 11 C 3.674664 5.305312 4.659304 2.637716 4.573116 12 C 4.218305 4.573116 2.637716 4.659304 5.305312 13 H 4.877788 4.764716 2.437224 5.614500 5.936840 14 O 4.863379 5.578872 4.899215 4.899214 5.578872 15 S 4.945246 5.827407 4.727909 4.727908 5.827407 16 O 6.105775 7.035939 5.646304 5.646304 7.035939 17 H 4.923107 5.563232 3.718909 4.930033 6.007129 18 H 4.043679 5.936840 5.614500 2.437224 4.764716 19 H 4.603262 6.007129 4.930033 3.718909 5.563232 11 12 13 14 15 11 C 0.000000 12 C 2.942437 0.000000 13 H 4.022658 1.080261 0.000000 14 O 4.189358 4.189358 4.680504 0.000000 15 S 3.286876 3.286876 3.890803 1.404267 0.000000 16 O 3.675682 3.675681 4.220780 2.637339 1.406019 17 H 2.705006 1.081269 1.798901 4.362973 3.189462 18 H 1.080261 4.022658 5.102850 4.680503 3.890802 19 H 1.081269 2.705006 3.727991 4.362973 3.189463 16 17 18 19 16 O 0.000000 17 H 3.175810 0.000000 18 H 4.220780 3.727991 0.000000 19 H 3.175811 2.089395 1.798901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351924 0.6015203 0.5910931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8062838917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348983747E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025905 0.000004991 0.000055305 2 6 -0.000096709 -0.000007860 -0.000102344 3 6 -0.000207027 0.000005019 -0.000270968 4 6 -0.000207046 -0.000005017 -0.000271001 5 6 -0.000096713 0.000007859 -0.000102365 6 6 0.000025915 -0.000004989 0.000055327 7 1 0.000013106 -0.000001163 0.000013291 8 1 -0.000008619 -0.000000833 -0.000009892 9 1 -0.000008621 0.000000832 -0.000009897 10 1 0.000013108 0.000001162 0.000013294 11 6 -0.000313221 0.000007880 -0.000414017 12 6 -0.000313232 -0.000007877 -0.000414036 13 1 -0.000026677 -0.000000611 -0.000036902 14 8 0.000739500 -0.000000002 0.000547918 15 16 0.000542150 0.000000017 0.000930212 16 8 0.000012782 -0.000000015 0.000138092 17 1 -0.000033962 -0.000000573 -0.000042561 18 1 -0.000026689 0.000000611 -0.000036914 19 1 -0.000033950 0.000000569 -0.000042541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930212 RMS 0.000223833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292859 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52686 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870836 0.729150 0.519054 2 6 0 -1.917544 1.416522 -0.138480 3 6 0 -0.842024 0.744163 -0.887694 4 6 0 -0.842024 -0.744163 -0.887694 5 6 0 -1.917544 -1.416522 -0.138481 6 6 0 -2.870836 -0.729150 0.519054 7 1 0 -3.665917 1.229066 1.070755 8 1 0 -1.904231 2.506681 -0.145492 9 1 0 -1.904232 -2.506681 -0.145493 10 1 0 -3.665917 -1.229066 1.070755 11 6 0 0.087996 -1.471151 -1.529838 12 6 0 0.087996 1.471151 -1.529839 13 1 0 0.097152 2.551328 -1.535990 14 8 0 1.694090 0.000000 2.081031 15 16 0 2.021500 0.000000 0.715431 16 8 0 3.158227 0.000000 -0.112056 17 1 0 0.895735 1.044310 -2.108186 18 1 0 0.097152 -2.551328 -1.535990 19 1 0 0.895736 -1.044311 -2.108184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 1.089240 2.134057 3.470594 3.962768 3.393847 8 H 2.129686 1.090263 2.187606 3.499590 3.923232 9 H 3.441882 3.923232 3.499590 2.187606 1.090263 10 H 2.184294 3.393847 3.962768 3.470594 2.134057 11 C 4.218290 3.781101 2.486946 1.343800 2.441527 12 C 3.674672 2.441527 1.343800 2.486946 3.781101 13 H 4.043821 2.701817 2.137331 3.487492 4.664318 14 O 4.879547 4.469527 3.974794 3.974794 4.469527 15 S 4.950270 4.272209 3.365050 3.365050 4.272209 16 O 6.105699 5.269790 4.142150 4.142149 5.269790 17 H 4.603126 3.454391 2.144643 2.776336 4.224923 18 H 4.877878 4.664318 3.487492 2.137331 2.701817 19 H 4.922866 4.224923 2.776336 2.144643 3.454391 6 7 8 9 10 6 C 0.000000 7 H 2.184294 0.000000 8 H 3.441882 2.493009 0.000000 9 H 2.129686 4.305648 5.013362 0.000000 10 H 1.089240 2.458133 4.305647 2.493009 0.000000 11 C 3.674672 5.305292 4.659241 2.637747 4.573134 12 C 4.218290 4.573134 2.637747 4.659241 5.305292 13 H 4.877878 4.764890 2.437419 5.614488 5.936934 14 O 4.879547 5.591148 4.918208 4.918209 5.591149 15 S 4.950270 5.829543 4.736666 4.736667 5.829543 16 O 6.105699 7.034102 5.649164 5.649164 7.034102 17 H 4.922866 5.563135 3.718939 4.929657 6.006877 18 H 4.043821 5.936934 5.614488 2.437419 4.764890 19 H 4.603126 6.006877 4.929657 3.718939 5.563135 11 12 13 14 15 11 C 0.000000 12 C 2.942301 0.000000 13 H 4.022494 1.080234 0.000000 14 O 4.216894 4.216895 4.705563 0.000000 15 S 3.308165 3.308165 3.909128 1.404301 0.000000 16 O 3.687914 3.687914 4.231672 2.636916 1.406016 17 H 2.704528 1.081259 1.798957 4.390614 3.214147 18 H 1.080234 4.022494 5.102656 4.705563 3.909129 19 H 1.081259 2.704528 3.727433 4.390612 3.214146 16 17 18 19 16 O 0.000000 17 H 3.192803 0.000000 18 H 4.231671 3.727433 0.000000 19 H 3.192801 2.088621 1.798957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264290 0.5998120 0.5881353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5210608298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337421185E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 0.000023487 0.000004841 0.000049905 2 6 -0.000093756 -0.000007657 -0.000099242 3 6 -0.000199931 0.000004961 -0.000260289 4 6 -0.000199913 -0.000004963 -0.000260257 5 6 -0.000093754 0.000007657 -0.000099223 6 6 0.000023478 -0.000004842 0.000049886 7 1 0.000012470 -0.000001127 0.000012328 8 1 -0.000008322 -0.000000808 -0.000009530 9 1 -0.000008319 0.000000809 -0.000009524 10 1 0.000012468 0.000001127 0.000012325 11 6 -0.000302350 0.000007601 -0.000396453 12 6 -0.000302339 -0.000007605 -0.000396432 13 1 -0.000025712 -0.000000574 -0.000035223 14 8 0.000722188 0.000000002 0.000526641 15 16 0.000525686 -0.000000015 0.000900575 16 8 0.000006252 0.000000013 0.000131190 17 1 -0.000032960 -0.000000473 -0.000040723 18 1 -0.000025700 0.000000574 -0.000035211 19 1 -0.000032972 0.000000478 -0.000040742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900575 RMS 0.000216432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492582 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77117 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870396 0.729152 0.520484 2 6 0 -1.919996 1.416513 -0.141233 3 6 0 -0.847452 0.744151 -0.894715 4 6 0 -0.847452 -0.744151 -0.894715 5 6 0 -1.919996 -1.416513 -0.141232 6 6 0 -2.870396 -0.729152 0.520484 7 1 0 -3.663157 1.229060 1.075510 8 1 0 -1.906903 2.506669 -0.148583 9 1 0 -1.906902 -2.506670 -0.148582 10 1 0 -3.663157 -1.229060 1.075511 11 6 0 0.079925 -1.471086 -1.540683 12 6 0 0.079925 1.471086 -1.540683 13 1 0 0.088960 2.551236 -1.547314 14 8 0 1.708679 0.000000 2.092294 15 16 0 2.026783 0.000000 0.724460 16 8 0 3.158622 0.000000 -0.109701 17 1 0 0.885834 1.043947 -2.121340 18 1 0 0.088960 -2.551236 -1.547313 19 1 0 0.885833 -1.043947 -2.121341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875015 2.527164 1.488303 0.000000 5 C 2.438238 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468869 1.346697 7 H 1.089235 2.134060 3.470608 3.962770 3.393837 8 H 2.129680 1.090260 2.187606 3.499569 3.923211 9 H 3.441876 3.923211 3.499569 2.187606 1.090260 10 H 2.184289 3.393837 3.962770 3.470608 2.134060 11 C 4.218276 3.781055 2.486881 1.343777 2.441542 12 C 3.674680 2.441542 1.343777 2.486881 3.781055 13 H 4.043954 2.701956 2.137359 3.487453 4.664332 14 O 4.895934 4.490260 4.001223 4.001223 4.490259 15 S 4.955363 4.281705 3.381821 3.381820 4.281704 16 O 6.105559 5.272557 4.149534 4.149534 5.272557 17 H 4.602998 3.454318 2.144473 2.776002 4.224615 18 H 4.877962 4.664332 3.487453 2.137359 2.701956 19 H 4.922639 4.224615 2.776002 2.144473 3.454318 6 7 8 9 10 6 C 0.000000 7 H 2.184289 0.000000 8 H 3.441876 2.493014 0.000000 9 H 2.129680 4.305637 5.013339 0.000000 10 H 1.089235 2.458119 4.305637 2.493014 0.000000 11 C 3.674680 5.305273 4.659181 2.637776 4.573151 12 C 4.218276 4.573151 2.637776 4.659181 5.305273 13 H 4.877962 4.765054 2.437602 5.614474 5.937021 14 O 4.895934 5.603665 4.937343 4.937342 5.603664 15 S 4.955363 5.831744 4.745469 4.745468 5.831744 16 O 6.105559 7.032210 5.651942 5.651941 7.032210 17 H 4.922639 5.563042 3.718966 4.929303 6.006641 18 H 4.043954 5.937021 5.614474 2.437602 4.765054 19 H 4.602998 6.006641 4.929303 3.718966 5.563042 11 12 13 14 15 11 C 0.000000 12 C 2.942172 0.000000 13 H 4.022337 1.080208 0.000000 14 O 4.244462 4.244462 4.730648 0.000000 15 S 3.329448 3.329447 3.927456 1.404336 0.000000 16 O 3.700024 3.700024 4.242447 2.636497 1.406017 17 H 2.704079 1.081249 1.799009 4.418327 3.238853 18 H 1.080208 4.022337 5.102471 4.730648 3.927456 19 H 1.081249 2.704079 3.726909 4.418328 3.238854 16 17 18 19 16 O 0.000000 17 H 3.209686 0.000000 18 H 4.242447 3.726909 0.000000 19 H 3.209687 2.087894 1.799009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178490 0.5980790 0.5851871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2379443081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291651694E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021296 0.000004677 0.000044897 2 6 -0.000090920 -0.000007460 -0.000096270 3 6 -0.000192990 0.000004897 -0.000249937 4 6 -0.000193007 -0.000004895 -0.000249969 5 6 -0.000090923 0.000007460 -0.000096289 6 6 0.000021303 -0.000004676 0.000044915 7 1 0.000011879 -0.000001094 0.000011426 8 1 -0.000008037 -0.000000788 -0.000009184 9 1 -0.000008039 0.000000788 -0.000009190 10 1 0.000011881 0.000001094 0.000011429 11 6 -0.000291626 0.000007371 -0.000379461 12 6 -0.000291637 -0.000007368 -0.000379481 13 1 -0.000024753 -0.000000542 -0.000033607 14 8 0.000705119 0.000000002 0.000505764 15 16 0.000509283 0.000000008 0.000871711 16 8 -0.000000138 -0.000000011 0.000124773 17 1 -0.000031968 -0.000000394 -0.000038964 18 1 -0.000024766 0.000000541 -0.000033617 19 1 -0.000031957 0.000000389 -0.000038946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871711 RMS 0.000209221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718179 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01547 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869995 0.729153 0.521826 2 6 0 -1.922461 1.416504 -0.143998 3 6 0 -0.852883 0.744140 -0.901698 4 6 0 -0.852883 -0.744140 -0.901698 5 6 0 -1.922462 -1.416504 -0.143999 6 6 0 -2.869995 -0.729153 0.521826 7 1 0 -3.660453 1.229053 1.080123 8 1 0 -1.909581 2.506658 -0.151672 9 1 0 -1.909581 -2.506658 -0.151674 10 1 0 -3.660454 -1.229053 1.080123 11 6 0 0.071865 -1.471023 -1.551438 12 6 0 0.071865 1.471023 -1.551438 13 1 0 0.080790 2.551147 -1.558510 14 8 0 1.723429 0.000000 2.103544 15 16 0 2.032075 0.000000 0.733506 16 8 0 3.158908 0.000000 -0.107412 17 1 0 0.875923 1.043604 -2.134433 18 1 0 0.080790 -2.551147 -1.558509 19 1 0 0.875924 -1.043604 -2.134432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468884 1.346697 7 H 1.089230 2.134064 3.470621 3.962772 3.393827 8 H 2.129676 1.090257 2.187606 3.499548 3.923190 9 H 3.441870 3.923190 3.499548 2.187606 1.090257 10 H 2.184283 3.393827 3.962772 3.470621 2.134064 11 C 4.218262 3.781010 2.486819 1.343756 2.441556 12 C 3.674688 2.441556 1.343756 2.486819 3.781010 13 H 4.044080 2.702087 2.137386 3.487414 4.664344 14 O 4.912538 4.511147 4.027729 4.027729 4.511147 15 S 4.960520 4.291253 3.398620 3.398620 4.291254 16 O 6.105348 5.275238 4.156814 4.156814 5.275239 17 H 4.602878 3.454249 2.144314 2.775685 4.224324 18 H 4.878042 4.664344 3.487414 2.137386 2.702087 19 H 4.922426 4.224324 2.775685 2.144314 3.454249 6 7 8 9 10 6 C 0.000000 7 H 2.184283 0.000000 8 H 3.441870 2.493020 0.000000 9 H 2.129676 4.305626 5.013316 0.000000 10 H 1.089230 2.458106 4.305626 2.493020 0.000000 11 C 3.674688 5.305255 4.659122 2.637804 4.573168 12 C 4.218262 4.573168 2.637804 4.659122 5.305255 13 H 4.878042 4.765209 2.437774 5.614459 5.937104 14 O 4.912539 5.616418 4.956621 4.956622 5.616418 15 S 4.960520 5.834003 4.754316 4.754317 5.834004 16 O 6.105348 7.030257 5.654633 5.654633 7.030257 17 H 4.922426 5.562955 3.718991 4.928968 6.006417 18 H 4.044080 5.937103 5.614459 2.437774 4.765209 19 H 4.602878 6.006417 4.928968 3.718991 5.562955 11 12 13 14 15 11 C 0.000000 12 C 2.942047 0.000000 13 H 4.022187 1.080184 0.000000 14 O 4.272056 4.272057 4.755760 0.000000 15 S 3.350716 3.350717 3.945782 1.404375 0.000000 16 O 3.712002 3.712003 4.253099 2.636082 1.406021 17 H 2.703653 1.081240 1.799058 4.446102 3.263567 18 H 1.080184 4.022187 5.102294 4.755760 3.945782 19 H 1.081240 2.703653 3.726413 4.446101 3.263565 16 17 18 19 16 O 0.000000 17 H 3.226445 0.000000 18 H 4.253099 3.726413 0.000000 19 H 3.226444 2.087207 1.799058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094519 0.5963224 0.5822494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9570082425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212466086E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019310 0.000004536 0.000040269 2 6 -0.000088167 -0.000007271 -0.000093431 3 6 -0.000186195 0.000004808 -0.000239932 4 6 -0.000186179 -0.000004810 -0.000239901 5 6 -0.000088165 0.000007271 -0.000093411 6 6 0.000019301 -0.000004537 0.000040250 7 1 0.000011325 -0.000001065 0.000010580 8 1 -0.000007770 -0.000000767 -0.000008874 9 1 -0.000007768 0.000000768 -0.000008868 10 1 0.000011324 0.000001066 0.000010578 11 6 -0.000281000 0.000007143 -0.000362944 12 6 -0.000280990 -0.000007147 -0.000362924 13 1 -0.000023825 -0.000000515 -0.000032067 14 8 0.000688104 0.000000003 0.000485193 15 16 0.000492788 -0.000000014 0.000843298 16 8 -0.000006410 0.000000012 0.000118660 17 1 -0.000030930 -0.000000319 -0.000037200 18 1 -0.000023813 0.000000515 -0.000032058 19 1 -0.000030941 0.000000325 -0.000037217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843298 RMS 0.000202126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962929 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25978 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869631 0.729154 0.523081 2 6 0 -1.924942 1.416494 -0.146783 3 6 0 -0.858315 0.744127 -0.908645 4 6 0 -0.858315 -0.744128 -0.908645 5 6 0 -1.924942 -1.416494 -0.146782 6 6 0 -2.869631 -0.729154 0.523082 7 1 0 -3.657805 1.229047 1.084597 8 1 0 -1.912269 2.506646 -0.154769 9 1 0 -1.912268 -2.506646 -0.154768 10 1 0 -3.657804 -1.229047 1.084597 11 6 0 0.063820 -1.470963 -1.562101 12 6 0 0.063820 1.470963 -1.562101 13 1 0 0.072644 2.551061 -1.569580 14 8 0 1.738344 0.000000 2.114780 15 16 0 2.037374 0.000000 0.742569 16 8 0 3.159080 0.000000 -0.105187 17 1 0 0.866014 1.043277 -2.147448 18 1 0 0.072644 -2.551061 -1.569580 19 1 0 0.866014 -1.043277 -2.147449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875029 2.468898 1.346696 7 H 1.089225 2.134068 3.470634 3.962773 3.393817 8 H 2.129671 1.090255 2.187606 3.499525 3.923168 9 H 3.441863 3.923168 3.499525 2.187606 1.090255 10 H 2.184277 3.393817 3.962773 3.470634 2.134068 11 C 4.218250 3.780966 2.486757 1.343736 2.441570 12 C 3.674697 2.441570 1.343736 2.486757 3.780966 13 H 4.044201 2.702211 2.137412 3.487376 4.664354 14 O 4.929361 4.532194 4.054315 4.054314 4.532194 15 S 4.965737 4.300855 3.415443 3.415443 4.300854 16 O 6.105059 5.277828 4.163981 4.163981 5.277828 17 H 4.602765 3.454184 2.144163 2.775385 4.224047 18 H 4.878117 4.664354 3.487376 2.137412 2.702211 19 H 4.922224 4.224047 2.775385 2.144163 3.454184 6 7 8 9 10 6 C 0.000000 7 H 2.184277 0.000000 8 H 3.441863 2.493026 0.000000 9 H 2.129671 4.305615 5.013292 0.000000 10 H 1.089225 2.458094 4.305615 2.493026 0.000000 11 C 3.674697 5.305238 4.659064 2.637831 4.573185 12 C 4.218250 4.573185 2.637831 4.659064 5.305238 13 H 4.878117 4.765357 2.437938 5.614443 5.937181 14 O 4.929361 5.629410 4.976053 4.976052 5.629409 15 S 4.965737 5.836318 4.763210 4.763209 5.836317 16 O 6.105059 7.028233 5.657236 5.657235 7.028233 17 H 4.922224 5.562873 3.719015 4.928649 6.006206 18 H 4.044201 5.937181 5.614443 2.437939 4.765357 19 H 4.602765 6.006206 4.928649 3.719016 5.562873 11 12 13 14 15 11 C 0.000000 12 C 2.941925 0.000000 13 H 4.022041 1.080161 0.000000 14 O 4.299677 4.299676 4.780898 0.000000 15 S 3.371966 3.371965 3.964103 1.404416 0.000000 16 O 3.723838 3.723838 4.263620 2.635668 1.406028 17 H 2.703248 1.081232 1.799105 4.473922 3.288268 18 H 1.080161 4.022041 5.102123 4.780898 3.964103 19 H 1.081232 2.703248 3.725941 4.473923 3.288269 16 17 18 19 16 O 0.000000 17 H 3.243055 0.000000 18 H 4.263620 3.725941 0.000000 19 H 3.243056 2.086555 1.799105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012373 0.5945428 0.5793232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6783226656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100341291E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 0.000017441 0.000004427 0.000035864 2 6 -0.000085452 -0.000007095 -0.000090604 3 6 -0.000179404 0.000004742 -0.000230049 4 6 -0.000179420 -0.000004739 -0.000230079 5 6 -0.000085453 0.000007095 -0.000090622 6 6 0.000017449 -0.000004426 0.000035882 7 1 0.000010792 -0.000001036 0.000009770 8 1 -0.000007511 -0.000000748 -0.000008565 9 1 -0.000007514 0.000000748 -0.000008572 10 1 0.000010794 0.000001036 0.000009771 11 6 -0.000270348 0.000006940 -0.000346675 12 6 -0.000270359 -0.000006936 -0.000346695 13 1 -0.000022874 -0.000000494 -0.000030550 14 8 0.000671004 -0.000000003 0.000464737 15 16 0.000476184 0.000000015 0.000815169 16 8 -0.000012676 -0.000000012 0.000112742 17 1 -0.000029889 -0.000000264 -0.000035491 18 1 -0.000022886 0.000000494 -0.000030557 19 1 -0.000029879 0.000000258 -0.000035476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815169 RMS 0.000195095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243157 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50408 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869305 0.729155 0.524251 2 6 0 -1.927437 1.416484 -0.149585 3 6 0 -0.863749 0.744115 -0.915555 4 6 0 -0.863749 -0.744115 -0.915555 5 6 0 -1.927438 -1.416484 -0.149585 6 6 0 -2.869305 -0.729155 0.524251 7 1 0 -3.655210 1.229040 1.088933 8 1 0 -1.914968 2.506634 -0.157872 9 1 0 -1.914969 -2.506634 -0.157873 10 1 0 -3.655210 -1.229041 1.088933 11 6 0 0.055794 -1.470903 -1.572669 12 6 0 0.055793 1.470903 -1.572669 13 1 0 0.064526 2.550978 -1.580527 14 8 0 1.753430 0.000000 2.126002 15 16 0 2.042677 0.000000 0.751650 16 8 0 3.159128 0.000000 -0.103030 17 1 0 0.856115 1.042966 -2.160377 18 1 0 0.064526 -2.550978 -1.580527 19 1 0 0.856116 -1.042966 -2.160376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527120 1.488230 0.000000 5 C 2.438224 2.832968 2.527120 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 1.089219 2.134072 3.470646 3.962773 3.393807 8 H 2.129667 1.090252 2.187606 3.499502 3.923147 9 H 3.441857 3.923147 3.499502 2.187606 1.090252 10 H 2.184271 3.393807 3.962773 3.470646 2.134072 11 C 4.218238 3.780923 2.486697 1.343718 2.441585 12 C 3.674706 2.441585 1.343718 2.486697 3.780923 13 H 4.044316 2.702330 2.137437 3.487337 4.664362 14 O 4.946407 4.553406 4.080980 4.080980 4.553406 15 S 4.971010 4.310506 3.432287 3.432287 4.310507 16 O 6.104683 5.280317 4.171024 4.171024 5.280317 17 H 4.602658 3.454123 2.144021 2.775098 4.223783 18 H 4.878189 4.664362 3.487337 2.137437 2.702330 19 H 4.922032 4.223783 2.775099 2.144021 3.454123 6 7 8 9 10 6 C 0.000000 7 H 2.184271 0.000000 8 H 3.441857 2.493032 0.000000 9 H 2.129667 4.305604 5.013268 0.000000 10 H 1.089219 2.458081 4.305604 2.493032 0.000000 11 C 3.674706 5.305221 4.659008 2.637857 4.573202 12 C 4.218238 4.573202 2.637857 4.659008 5.305221 13 H 4.878189 4.765498 2.438096 5.614426 5.937255 14 O 4.946407 5.642644 4.995642 4.995643 5.642645 15 S 4.971010 5.838683 4.772148 4.772149 5.838684 16 O 6.104683 7.026132 5.659742 5.659742 7.026132 17 H 4.922032 5.562796 3.719039 4.928345 6.006004 18 H 4.044316 5.937255 5.614426 2.438095 4.765498 19 H 4.602658 6.006004 4.928345 3.719039 5.562796 11 12 13 14 15 11 C 0.000000 12 C 2.941806 0.000000 13 H 4.021898 1.080139 0.000000 14 O 4.327319 4.327319 4.806063 0.000000 15 S 3.393188 3.393188 3.982414 1.404460 0.000000 16 O 3.735516 3.735516 4.273997 2.635256 1.406037 17 H 2.702860 1.081224 1.799150 4.501777 3.312946 18 H 1.080139 4.021898 5.101956 4.806063 3.982414 19 H 1.081224 2.702860 3.725489 4.501776 3.312945 16 17 18 19 16 O 0.000000 17 H 3.259498 0.000000 18 H 4.273997 3.725489 0.000000 19 H 3.259496 2.085931 1.799150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932051 0.5927410 0.5764093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4019594946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955518576E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015676 0.000004313 0.000031713 2 6 -0.000082761 -0.000006916 -0.000087845 3 6 -0.000172630 0.000004639 -0.000220309 4 6 -0.000172618 -0.000004643 -0.000220282 5 6 -0.000082759 0.000006917 -0.000087827 6 6 0.000015668 -0.000004314 0.000031696 7 1 0.000010275 -0.000001009 0.000008993 8 1 -0.000007261 -0.000000730 -0.000008282 9 1 -0.000007258 0.000000731 -0.000008274 10 1 0.000010273 0.000001009 0.000008991 11 6 -0.000259651 0.000006724 -0.000330641 12 6 -0.000259640 -0.000006728 -0.000330622 13 1 -0.000021950 -0.000000473 -0.000029085 14 8 0.000653716 -0.000000003 0.000444296 15 16 0.000459428 -0.000000005 0.000787153 16 8 -0.000018972 0.000000009 0.000106945 17 1 -0.000028795 -0.000000206 -0.000033764 18 1 -0.000021938 0.000000474 -0.000029078 19 1 -0.000028803 0.000000213 -0.000033778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787153 RMS 0.000188086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553400 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74839 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869017 0.729155 0.525335 2 6 0 -1.929950 1.416475 -0.152409 3 6 0 -0.869181 0.744102 -0.922428 4 6 0 -0.869181 -0.744102 -0.922428 5 6 0 -1.929949 -1.416475 -0.152409 6 6 0 -2.869017 -0.729155 0.525335 7 1 0 -3.652673 1.229034 1.093131 8 1 0 -1.917682 2.506622 -0.160991 9 1 0 -1.917681 -2.506622 -0.160990 10 1 0 -3.652672 -1.229034 1.093131 11 6 0 0.047791 -1.470845 -1.583140 12 6 0 0.047791 1.470845 -1.583140 13 1 0 0.056440 2.550897 -1.591350 14 8 0 1.768693 0.000000 2.137207 15 16 0 2.047982 0.000000 0.760750 16 8 0 3.159042 0.000000 -0.100946 17 1 0 0.846238 1.042667 -2.173207 18 1 0 0.056440 -2.550897 -1.591350 19 1 0 0.846237 -1.042667 -2.173207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875039 2.468924 1.346697 7 H 1.089214 2.134075 3.470657 3.962773 3.393797 8 H 2.129664 1.090250 2.187605 3.499478 3.923125 9 H 3.441850 3.923125 3.499478 2.187605 1.090250 10 H 2.184265 3.393797 3.962773 3.470657 2.134075 11 C 4.218226 3.780881 2.486638 1.343701 2.441599 12 C 3.674716 2.441599 1.343701 2.486638 3.780881 13 H 4.044427 2.702444 2.137460 3.487298 4.664368 14 O 4.963683 4.574790 4.107728 4.107728 4.574789 15 S 4.976340 4.320208 3.449147 3.449146 4.320208 16 O 6.104211 5.282697 4.177930 4.177930 5.282697 17 H 4.602557 3.454066 2.143886 2.774825 4.223531 18 H 4.878257 4.664368 3.487298 2.137460 2.702445 19 H 4.921849 4.223531 2.774824 2.143886 3.454066 6 7 8 9 10 6 C 0.000000 7 H 2.184265 0.000000 8 H 3.441850 2.493039 0.000000 9 H 2.129664 4.305594 5.013243 0.000000 10 H 1.089214 2.458069 4.305594 2.493039 0.000000 11 C 3.674716 5.305205 4.658952 2.637883 4.573219 12 C 4.218226 4.573219 2.637883 4.658952 5.305205 13 H 4.878257 4.765634 2.438246 5.614408 5.937325 14 O 4.963683 5.656132 5.015399 5.015398 5.656131 15 S 4.976340 5.841101 4.781135 4.781134 5.841101 16 O 6.104211 7.023945 5.662145 5.662145 7.023945 17 H 4.921849 5.562723 3.719063 4.928054 6.005812 18 H 4.044427 5.937325 5.614408 2.438246 4.765634 19 H 4.602557 6.005812 4.928054 3.719063 5.562723 11 12 13 14 15 11 C 0.000000 12 C 2.941689 0.000000 13 H 4.021759 1.080118 0.000000 14 O 4.354982 4.354982 4.831255 0.000000 15 S 3.414376 3.414376 4.000711 1.404506 0.000000 16 O 3.747021 3.747021 4.284218 2.634844 1.406050 17 H 2.702487 1.081218 1.799193 4.529652 3.337580 18 H 1.080118 4.021759 5.101793 4.831254 4.000710 19 H 1.081218 2.702487 3.725055 4.529653 3.337581 16 17 18 19 16 O 0.000000 17 H 3.275742 0.000000 18 H 4.284217 3.725055 0.000000 19 H 3.275742 2.085334 1.799193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853557 0.5909175 0.5735086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279916121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778072521E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013943 0.000004206 0.000027698 2 6 -0.000080068 -0.000006741 -0.000085050 3 6 -0.000165784 0.000004558 -0.000210567 4 6 -0.000165795 -0.000004552 -0.000210593 5 6 -0.000080071 0.000006740 -0.000085069 6 6 0.000013952 -0.000004207 0.000027716 7 1 0.000009761 -0.000000982 0.000008240 8 1 -0.000007009 -0.000000711 -0.000007986 9 1 -0.000007013 0.000000711 -0.000007994 10 1 0.000009762 0.000000981 0.000008240 11 6 -0.000248824 0.000006520 -0.000314680 12 6 -0.000248835 -0.000006515 -0.000314699 13 1 -0.000020996 -0.000000456 -0.000027627 14 8 0.000636171 -0.000000001 0.000423788 15 16 0.000442520 0.000000014 0.000759137 16 8 -0.000025333 -0.000000013 0.000101224 17 1 -0.000027691 -0.000000167 -0.000032079 18 1 -0.000021008 0.000000455 -0.000027633 19 1 -0.000027682 0.000000159 -0.000032065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759137 RMS 0.000181073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905480 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99269 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868769 0.729156 0.526330 2 6 0 -1.932479 1.416465 -0.155255 3 6 0 -0.874609 0.744089 -0.929261 4 6 0 -0.874609 -0.744089 -0.929261 5 6 0 -1.932479 -1.416465 -0.155256 6 6 0 -2.868770 -0.729156 0.526330 7 1 0 -3.650194 1.229028 1.097188 8 1 0 -1.920410 2.506610 -0.164123 9 1 0 -1.920411 -2.506610 -0.164124 10 1 0 -3.650195 -1.229028 1.097188 11 6 0 0.039818 -1.470787 -1.593508 12 6 0 0.039818 1.470787 -1.593508 13 1 0 0.048390 2.550817 -1.602047 14 8 0 1.784142 0.000000 2.148396 15 16 0 2.053286 0.000000 0.769869 16 8 0 3.158811 -0.000001 -0.098941 17 1 0 0.836389 1.042379 -2.185927 18 1 0 0.048390 -2.550817 -1.602046 19 1 0 0.836390 -1.042379 -2.185926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527087 1.488178 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438214 2.875043 2.468936 1.346697 7 H 1.089209 2.134079 3.470668 3.962772 3.393788 8 H 2.129660 1.090248 2.187605 3.499454 3.923103 9 H 3.441844 3.923103 3.499454 2.187605 1.090248 10 H 2.184259 3.393788 3.962772 3.470668 2.134079 11 C 4.218215 3.780839 2.486579 1.343685 2.441613 12 C 3.674726 2.441614 1.343685 2.486579 3.780839 13 H 4.044534 2.702555 2.137483 3.487259 4.664373 14 O 4.981200 4.596352 4.134561 4.134561 4.596353 15 S 4.981727 4.329959 3.466017 3.466018 4.329960 16 O 6.103635 5.284958 4.184683 4.184683 5.284958 17 H 4.602461 3.454012 2.143759 2.774562 4.223289 18 H 4.878322 4.664373 3.487259 2.137483 2.702554 19 H 4.921674 4.223289 2.774562 2.143759 3.454012 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 3.441844 2.493045 0.000000 9 H 2.129660 4.305583 5.013219 0.000000 10 H 1.089209 2.458056 4.305583 2.493045 0.000000 11 C 3.674726 5.305190 4.658897 2.637909 4.573236 12 C 4.218215 4.573236 2.637909 4.658897 5.305190 13 H 4.878322 4.765766 2.438391 5.614389 5.937392 14 O 4.981200 5.669882 5.035329 5.035330 5.669882 15 S 4.981728 5.843572 4.790166 4.790167 5.843572 16 O 6.103635 7.021666 5.664436 5.664436 7.021666 17 H 4.921674 5.562654 3.719087 4.927774 6.005628 18 H 4.044534 5.937392 5.614389 2.438391 4.765765 19 H 4.602461 6.005628 4.927774 3.719086 5.562654 11 12 13 14 15 11 C 0.000000 12 C 2.941573 0.000000 13 H 4.021622 1.080098 0.000000 14 O 4.382661 4.382662 4.856472 0.000000 15 S 3.435523 3.435523 4.018987 1.404555 0.000000 16 O 3.758332 3.758333 4.294266 2.634433 1.406064 17 H 2.702127 1.081212 1.799234 4.557538 3.362161 18 H 1.080098 4.021622 5.101634 4.856472 4.018987 19 H 1.081212 2.702127 3.724637 4.557536 3.362159 16 17 18 19 16 O 0.000000 17 H 3.291764 0.000000 18 H 4.294265 3.724637 0.000000 19 H 3.291762 2.084758 1.799234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776900 0.5890728 0.5706217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564945896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567972131E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012240 0.000004087 0.000023861 2 6 -0.000077362 -0.000006554 -0.000082266 3 6 -0.000158891 0.000004437 -0.000200884 4 6 -0.000158878 -0.000004444 -0.000200855 5 6 -0.000077361 0.000006554 -0.000082249 6 6 0.000012231 -0.000004086 0.000023844 7 1 0.000009249 -0.000000953 0.000007506 8 1 -0.000006766 -0.000000692 -0.000007711 9 1 -0.000006763 0.000000692 -0.000007703 10 1 0.000009248 0.000000954 0.000007506 11 6 -0.000237897 0.000006292 -0.000298837 12 6 -0.000237886 -0.000006297 -0.000298818 13 1 -0.000020059 -0.000000438 -0.000026199 14 8 0.000618317 0.000000002 0.000403159 15 16 0.000425488 -0.000000012 0.000731055 16 8 -0.000031777 0.000000010 0.000095551 17 1 -0.000026538 -0.000000117 -0.000030376 18 1 -0.000020048 0.000000439 -0.000026195 19 1 -0.000026547 0.000000125 -0.000030389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731055 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302366 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23700 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868566 0.729156 0.527234 2 6 0 -1.935027 1.416455 -0.158126 3 6 0 -0.880030 0.744076 -0.936052 4 6 0 -0.880030 -0.744076 -0.936052 5 6 0 -1.935026 -1.416455 -0.158126 6 6 0 -2.868566 -0.729156 0.527234 7 1 0 -3.647782 1.229022 1.101099 8 1 0 -1.923156 2.506597 -0.167275 9 1 0 -1.923155 -2.506598 -0.167274 10 1 0 -3.647782 -1.229022 1.101099 11 6 0 0.031879 -1.470729 -1.603769 12 6 0 0.031879 1.470730 -1.603768 13 1 0 0.040381 2.550739 -1.612615 14 8 0 1.799786 0.000000 2.159567 15 16 0 2.058587 0.000000 0.779009 16 8 0 3.158421 0.000000 -0.097022 17 1 0 0.826583 1.042102 -2.198523 18 1 0 0.040381 -2.550739 -1.612615 19 1 0 0.826582 -1.042102 -2.198524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875046 2.527070 1.488152 0.000000 5 C 2.438208 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438208 2.875046 2.468948 1.346698 7 H 1.089204 2.134083 3.470678 3.962771 3.393778 8 H 2.129658 1.090245 2.187604 3.499430 3.923081 9 H 3.441837 3.923081 3.499430 2.187604 1.090245 10 H 2.184252 3.393778 3.962771 3.470678 2.134083 11 C 4.218205 3.780798 2.486521 1.343670 2.441628 12 C 3.674736 2.441628 1.343670 2.486521 3.780798 13 H 4.044638 2.702661 2.137505 3.487220 4.664376 14 O 4.998969 4.618103 4.161481 4.161481 4.618103 15 S 4.987174 4.339761 3.482895 3.482895 4.339760 16 O 6.102945 5.287087 4.191266 4.191266 5.287087 17 H 4.602370 3.453961 2.143637 2.774309 4.223057 18 H 4.878385 4.664376 3.487220 2.137505 2.702661 19 H 4.921507 4.223057 2.774309 2.143637 3.453961 6 7 8 9 10 6 C 0.000000 7 H 2.184252 0.000000 8 H 3.441837 2.493052 0.000000 9 H 2.129658 4.305573 5.013195 0.000000 10 H 1.089204 2.458044 4.305573 2.493052 0.000000 11 C 3.674736 5.305174 4.658842 2.637935 4.573253 12 C 4.218205 4.573253 2.637935 4.658842 5.305174 13 H 4.878385 4.765892 2.438531 5.614369 5.937456 14 O 4.998969 5.683912 5.055445 5.055444 5.683912 15 S 4.987173 5.846101 4.799246 4.799246 5.846100 16 O 6.102945 7.019287 5.666604 5.666603 7.019287 17 H 4.921507 5.562588 3.719110 4.927504 6.005452 18 H 4.044638 5.937456 5.614369 2.438531 4.765892 19 H 4.602370 6.005452 4.927504 3.719110 5.562588 11 12 13 14 15 11 C 0.000000 12 C 2.941459 0.000000 13 H 4.021488 1.080080 0.000000 14 O 4.410355 4.410355 4.881714 0.000000 15 S 3.456620 3.456620 4.037238 1.404606 0.000000 16 O 3.769429 3.769429 4.304122 2.634024 1.406082 17 H 2.701779 1.081207 1.799274 4.585417 3.386667 18 H 1.080080 4.021488 5.101479 4.881714 4.037238 19 H 1.081207 2.701779 3.724233 4.585418 3.386667 16 17 18 19 16 O 0.000000 17 H 3.307530 0.000000 18 H 4.304122 3.724233 0.000000 19 H 3.307531 2.084204 1.799274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702093 0.5872072 0.5677496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5875480894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325133201E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010516 0.000003972 0.000020115 2 6 -0.000074643 -0.000006363 -0.000079426 3 6 -0.000151891 0.000004337 -0.000191130 4 6 -0.000151903 -0.000004330 -0.000191159 5 6 -0.000074644 0.000006363 -0.000079443 6 6 0.000010523 -0.000003973 0.000020130 7 1 0.000008730 -0.000000926 0.000006792 8 1 -0.000006515 -0.000000673 -0.000007420 9 1 -0.000006518 0.000000673 -0.000007428 10 1 0.000008731 0.000000926 0.000006792 11 6 -0.000226821 0.000006072 -0.000283013 12 6 -0.000226831 -0.000006068 -0.000283032 13 1 -0.000019094 -0.000000421 -0.000024776 14 8 0.000600148 0.000000002 0.000382385 15 16 0.000408345 0.000000007 0.000702860 16 8 -0.000038292 -0.000000009 0.000089927 17 1 -0.000025371 -0.000000087 -0.000028704 18 1 -0.000019106 0.000000421 -0.000024780 19 1 -0.000025363 0.000000077 -0.000028692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702860 RMS 0.000166985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754226 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48130 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868411 0.729156 0.528043 2 6 0 -1.937594 1.416446 -0.161022 3 6 0 -0.885442 0.744063 -0.942798 4 6 0 -0.885442 -0.744063 -0.942798 5 6 0 -1.937594 -1.416446 -0.161022 6 6 0 -2.868411 -0.729156 0.528042 7 1 0 -3.645442 1.229016 1.104858 8 1 0 -1.925919 2.506585 -0.170445 9 1 0 -1.925920 -2.506585 -0.170446 10 1 0 -3.645442 -1.229016 1.104858 11 6 0 0.023982 -1.470673 -1.613915 12 6 0 0.023981 1.470673 -1.613915 13 1 0 0.032419 2.550663 -1.623050 14 8 0 1.815637 0.000000 2.170719 15 16 0 2.063885 0.000000 0.788171 16 8 0 3.157859 0.000000 -0.095198 17 1 0 0.816827 1.041834 -2.210985 18 1 0 0.032419 -2.550663 -1.623050 19 1 0 0.816828 -1.041834 -2.210983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473193 0.000000 4 C 2.875049 2.527052 1.488125 0.000000 5 C 2.438203 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 1.089199 2.134087 3.470688 3.962768 3.393768 8 H 2.129655 1.090243 2.187603 3.499405 3.923060 9 H 3.441830 3.923060 3.499405 2.187603 1.090243 10 H 2.184246 3.393768 3.962768 3.470688 2.134087 11 C 4.218194 3.780758 2.486464 1.343656 2.441643 12 C 3.674747 2.441643 1.343656 2.486464 3.780758 13 H 4.044738 2.702763 2.137526 3.487181 4.664379 14 O 5.017006 4.640051 4.188490 4.188490 4.640052 15 S 4.992682 4.349611 3.499773 3.499774 4.349612 16 O 6.102132 5.289072 4.197659 4.197658 5.289073 17 H 4.602283 3.453913 2.143521 2.774066 4.222833 18 H 4.878445 4.664379 3.487181 2.137526 2.702763 19 H 4.921346 4.222833 2.774066 2.143522 3.453913 6 7 8 9 10 6 C 0.000000 7 H 2.184246 0.000000 8 H 3.441830 2.493058 0.000000 9 H 2.129655 4.305563 5.013171 0.000000 10 H 1.089199 2.458032 4.305563 2.493058 0.000000 11 C 3.674747 5.305160 4.658788 2.637960 4.573270 12 C 4.218194 4.573270 2.637960 4.658788 5.305160 13 H 4.878445 4.766015 2.438667 5.614349 5.937518 14 O 5.017007 5.698238 5.075752 5.075754 5.698239 15 S 4.992682 5.848691 4.808373 4.808374 5.848691 16 O 6.102132 7.016802 5.668636 5.668636 7.016802 17 H 4.921346 5.562526 3.719133 4.927244 6.005282 18 H 4.044738 5.937518 5.614349 2.438666 4.766015 19 H 4.602283 6.005282 4.927245 3.719133 5.562526 11 12 13 14 15 11 C 0.000000 12 C 2.941346 0.000000 13 H 4.021355 1.080062 0.000000 14 O 4.438058 4.438059 4.906978 0.000000 15 S 3.477658 3.477658 4.055456 1.404659 0.000000 16 O 3.780286 3.780287 4.313767 2.633617 1.406101 17 H 2.701442 1.081202 1.799313 4.613282 3.411086 18 H 1.080062 4.021355 5.101326 4.906978 4.055456 19 H 1.081202 2.701442 3.723842 4.613280 3.411085 16 17 18 19 16 O 0.000000 17 H 3.323011 0.000000 18 H 4.313766 3.723842 0.000000 19 H 3.323009 2.083668 1.799313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629156 0.5853211 0.5648929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3212385922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049460021E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-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 0.000008779 0.000003855 0.000016515 2 6 -0.000071905 -0.000006165 -0.000076581 3 6 -0.000144844 0.000004207 -0.000181428 4 6 -0.000144834 -0.000004216 -0.000181400 5 6 -0.000071905 0.000006165 -0.000076566 6 6 0.000008773 -0.000003853 0.000016501 7 1 0.000008206 -0.000000895 0.000006094 8 1 -0.000006270 -0.000000652 -0.000007143 9 1 -0.000006268 0.000000652 -0.000007134 10 1 0.000008205 0.000000895 0.000006096 11 6 -0.000215640 0.000005826 -0.000267274 12 6 -0.000215629 -0.000005832 -0.000267255 13 1 -0.000018145 -0.000000404 -0.000023372 14 8 0.000581651 0.000000002 0.000361447 15 16 0.000391167 -0.000000011 0.000674561 16 8 -0.000044879 0.000000009 0.000084362 17 1 -0.000024160 -0.000000042 -0.000027020 18 1 -0.000018132 0.000000405 -0.000023370 19 1 -0.000024169 0.000000052 -0.000027033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674561 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271646 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72560 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868309 0.729156 0.528751 2 6 0 -1.940183 1.416436 -0.163945 3 6 0 -0.890841 0.744049 -0.949495 4 6 0 -0.890841 -0.744049 -0.949495 5 6 0 -1.940183 -1.416436 -0.163944 6 6 0 -2.868309 -0.729156 0.528751 7 1 0 -3.643184 1.229010 1.108456 8 1 0 -1.928704 2.506573 -0.173639 9 1 0 -1.928704 -2.506573 -0.173638 10 1 0 -3.643183 -1.229010 1.108456 11 6 0 0.016131 -1.470618 -1.623940 12 6 0 0.016132 1.470618 -1.623940 13 1 0 0.024511 2.550589 -1.633346 14 8 0 1.831705 0.000000 2.181851 15 16 0 2.069177 0.000000 0.797356 16 8 0 3.157107 0.000000 -0.093478 17 1 0 0.807136 1.041576 -2.223293 18 1 0 0.024511 -2.550589 -1.633346 19 1 0 0.807136 -1.041575 -2.223294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527034 1.488098 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438198 2.875052 2.468970 1.346699 7 H 1.089193 2.134091 3.470697 3.962765 3.393758 8 H 2.129653 1.090241 2.187602 3.499380 3.923038 9 H 3.441824 3.923038 3.499380 2.187602 1.090241 10 H 2.184239 3.393758 3.962765 3.470697 2.134091 11 C 4.218184 3.780718 2.486408 1.343643 2.441657 12 C 3.674757 2.441657 1.343643 2.486408 3.780718 13 H 4.044835 2.702862 2.137547 3.487142 4.664381 14 O 5.035329 4.662209 4.215590 4.215590 4.662208 15 S 4.998258 4.359514 3.516647 3.516647 4.359513 16 O 6.101186 5.290900 4.203839 4.203839 5.290900 17 H 4.602201 3.453867 2.143411 2.773832 4.222618 18 H 4.878503 4.664381 3.487142 2.137547 2.702862 19 H 4.921192 4.222618 2.773832 2.143411 3.453868 6 7 8 9 10 6 C 0.000000 7 H 2.184239 0.000000 8 H 3.441824 2.493065 0.000000 9 H 2.129653 4.305553 5.013147 0.000000 10 H 1.089193 2.458019 4.305553 2.493065 0.000000 11 C 3.674757 5.305145 4.658735 2.637985 4.573286 12 C 4.218184 4.573286 2.637985 4.658735 5.305145 13 H 4.878503 4.766134 2.438797 5.614328 5.937577 14 O 5.035329 5.712885 5.096266 5.096264 5.712884 15 S 4.998258 5.851351 4.817551 4.817550 5.851351 16 O 6.101186 7.014204 5.670522 5.670521 7.014204 17 H 4.921192 5.562466 3.719157 4.926994 6.005119 18 H 4.044835 5.937577 5.614328 2.438797 4.766134 19 H 4.602201 6.005119 4.926994 3.719157 5.562466 11 12 13 14 15 11 C 0.000000 12 C 2.941235 0.000000 13 H 4.021226 1.080045 0.000000 14 O 4.465767 4.465766 4.932260 0.000000 15 S 3.498627 3.498627 4.073632 1.404713 0.000000 16 O 3.790879 3.790878 4.323177 2.633213 1.406121 17 H 2.701116 1.081198 1.799350 4.641112 3.435397 18 H 1.080045 4.021226 5.101177 4.932260 4.073632 19 H 1.081198 2.701116 3.723464 4.641113 3.435398 16 17 18 19 16 O 0.000000 17 H 3.338167 0.000000 18 H 4.323177 3.723464 0.000000 19 H 3.338168 2.083151 1.799350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558113 0.5834146 0.5620524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576573683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -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) = -0.128740891558E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006996 0.000003726 0.000012997 2 6 -0.000069157 -0.000005951 -0.000073673 3 6 -0.000137702 0.000004085 -0.000171657 4 6 -0.000137711 -0.000004075 -0.000171684 5 6 -0.000069157 0.000005951 -0.000073687 6 6 0.000007002 -0.000003728 0.000013010 7 1 0.000007668 -0.000000864 0.000005416 8 1 -0.000006019 -0.000000631 -0.000006849 9 1 -0.000006022 0.000000630 -0.000006858 10 1 0.000007668 0.000000863 0.000005414 11 6 -0.000204341 0.000005579 -0.000251571 12 6 -0.000204352 -0.000005574 -0.000251590 13 1 -0.000017165 -0.000000388 -0.000021976 14 8 0.000562854 -0.000000001 0.000340356 15 16 0.000374007 0.000000013 0.000646169 16 8 -0.000051516 -0.000000012 0.000078889 17 1 -0.000022942 -0.000000021 -0.000025370 18 1 -0.000017179 0.000000387 -0.000021977 19 1 -0.000022933 0.000000009 -0.000025358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646169 RMS 0.000152821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865161 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96991 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868267 0.729155 0.529353 2 6 0 -1.942795 1.416426 -0.166895 3 6 0 -0.896224 0.744036 -0.956139 4 6 0 -0.896224 -0.744036 -0.956139 5 6 0 -1.942795 -1.416426 -0.166896 6 6 0 -2.868267 -0.729155 0.529353 7 1 0 -3.641016 1.229003 1.111883 8 1 0 -1.931509 2.506561 -0.176853 9 1 0 -1.931511 -2.506561 -0.176855 10 1 0 -3.641017 -1.229003 1.111882 11 6 0 0.008337 -1.470563 -1.633834 12 6 0 0.008337 1.470563 -1.633835 13 1 0 0.016662 2.550516 -1.643497 14 8 0 1.848005 0.000000 2.192960 15 16 0 2.074463 0.000000 0.806565 16 8 0 3.156150 -0.000001 -0.091874 17 1 0 0.797521 1.041326 -2.235438 18 1 0 0.016662 -2.550516 -1.643496 19 1 0 0.797523 -1.041326 -2.235437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875053 2.527017 1.488071 0.000000 5 C 2.438192 2.832853 2.527017 1.473203 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 1.089188 2.134094 3.470705 3.962762 3.393749 8 H 2.129651 1.090239 2.187601 3.499354 3.923017 9 H 3.441817 3.923017 3.499354 2.187601 1.090239 10 H 2.184232 3.393749 3.962762 3.470705 2.134094 11 C 4.218174 3.780679 2.486353 1.343631 2.441671 12 C 3.674768 2.441671 1.343631 2.486353 3.780679 13 H 4.044929 2.702958 2.137567 3.487104 4.664382 14 O 5.053957 4.684586 4.242783 4.242783 4.684586 15 S 5.003908 4.369468 3.533510 3.533510 4.369469 16 O 6.100098 5.292554 4.209783 4.209783 5.292554 17 H 4.602122 3.453825 2.143306 2.773607 4.222410 18 H 4.878559 4.664382 3.487104 2.137567 2.702958 19 H 4.921045 4.222410 2.773607 2.143306 3.453825 6 7 8 9 10 6 C 0.000000 7 H 2.184232 0.000000 8 H 3.441817 2.493072 0.000000 9 H 2.129651 4.305543 5.013123 0.000000 10 H 1.089188 2.458007 4.305543 2.493072 0.000000 11 C 3.674768 5.305130 4.658682 2.638009 4.573303 12 C 4.218174 4.573303 2.638009 4.658682 5.305130 13 H 4.878559 4.766249 2.438924 5.614307 5.937634 14 O 5.053957 5.727873 5.116991 5.116992 5.727874 15 S 5.003908 5.854090 4.826777 4.826779 5.854091 16 O 6.100098 7.011487 5.672244 5.672245 7.011487 17 H 4.921044 5.562410 3.719180 4.926752 6.004962 18 H 4.044928 5.937634 5.614307 2.438923 4.766249 19 H 4.602122 6.004962 4.926752 3.719179 5.562410 11 12 13 14 15 11 C 0.000000 12 C 2.941126 0.000000 13 H 4.021100 1.080028 0.000000 14 O 4.493472 4.493473 4.957555 0.000000 15 S 3.519515 3.519515 4.091757 1.404768 0.000000 16 O 3.801174 3.801175 4.332326 2.632814 1.406143 17 H 2.700801 1.081195 1.799386 4.668896 3.459585 18 H 1.080028 4.021100 5.101032 4.957554 4.091758 19 H 1.081195 2.700801 3.723099 4.668894 3.459583 16 17 18 19 16 O 0.000000 17 H 3.352963 0.000000 18 H 4.332325 3.723099 0.000000 19 H 3.352961 2.082652 1.799386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488998 0.5814879 0.5592288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969059875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399421846E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005178 0.000003598 0.000009612 2 6 -0.000066396 -0.000005726 -0.000070760 3 6 -0.000130532 0.000003935 -0.000161948 4 6 -0.000130525 -0.000003946 -0.000161921 5 6 -0.000066398 0.000005726 -0.000070747 6 6 0.000005171 -0.000003595 0.000009599 7 1 0.000007119 -0.000000829 0.000004753 8 1 -0.000005774 -0.000000607 -0.000006569 9 1 -0.000005771 0.000000608 -0.000006560 10 1 0.000007118 0.000000829 0.000004755 11 6 -0.000192982 0.000005310 -0.000235998 12 6 -0.000192973 -0.000005315 -0.000235980 13 1 -0.000016211 -0.000000369 -0.000020598 14 8 0.000543806 -0.000000002 0.000319123 15 16 0.000356915 -0.000000004 0.000617710 16 8 -0.000058168 0.000000006 0.000073567 17 1 -0.000021687 0.000000021 -0.000023714 18 1 -0.000016196 0.000000370 -0.000020597 19 1 -0.000021695 -0.000000008 -0.000023726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617710 RMS 0.000145740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551705 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21421 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868293 0.729155 0.529841 2 6 0 -1.945432 1.416417 -0.169875 3 6 0 -0.901585 0.744022 -0.962723 4 6 0 -0.901585 -0.744022 -0.962723 5 6 0 -1.945432 -1.416417 -0.169875 6 6 0 -2.868293 -0.729155 0.529841 7 1 0 -3.638954 1.228997 1.115126 8 1 0 -1.934340 2.506549 -0.180094 9 1 0 -1.934339 -2.506549 -0.180093 10 1 0 -3.638954 -1.228997 1.115127 11 6 0 0.000607 -1.470510 -1.643589 12 6 0 0.000607 1.470510 -1.643588 13 1 0 0.008883 2.550446 -1.653491 14 8 0 1.864551 0.000000 2.204045 15 16 0 2.079742 0.000000 0.815799 16 8 0 3.154969 0.000000 -0.090396 17 1 0 0.788000 1.041085 -2.247397 18 1 0 0.008883 -2.550445 -1.653491 19 1 0 0.787999 -1.041084 -2.247398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875055 2.526998 1.488044 0.000000 5 C 2.438187 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438187 2.875055 2.468990 1.346701 7 H 1.089183 2.134098 3.470713 3.962758 3.393739 8 H 2.129649 1.090237 2.187600 3.499329 3.922995 9 H 3.441811 3.922995 3.499329 2.187600 1.090237 10 H 2.184225 3.393739 3.962758 3.470713 2.134098 11 C 4.218165 3.780641 2.486299 1.343620 2.441685 12 C 3.674778 2.441685 1.343620 2.486299 3.780641 13 H 4.045019 2.703051 2.137587 3.487066 4.664382 14 O 5.072913 4.707197 4.270070 4.270070 4.707196 15 S 5.009640 4.379476 3.550355 3.550355 4.379476 16 O 6.098857 5.294020 4.215466 4.215466 5.294019 17 H 4.602047 3.453784 2.143206 2.773390 4.222211 18 H 4.878613 4.664382 3.487066 2.137587 2.703051 19 H 4.920902 4.222210 2.773390 2.143206 3.453784 6 7 8 9 10 6 C 0.000000 7 H 2.184225 0.000000 8 H 3.441811 2.493079 0.000000 9 H 2.129649 4.305533 5.013098 0.000000 10 H 1.089183 2.457994 4.305533 2.493079 0.000000 11 C 3.674778 5.305116 4.658630 2.638032 4.573319 12 C 4.218165 4.573318 2.638032 4.658630 5.305116 13 H 4.878613 4.766359 2.439045 5.614286 5.937688 14 O 5.072912 5.743235 5.137945 5.137944 5.743234 15 S 5.009640 5.856920 4.836057 4.836056 5.856920 16 O 6.098857 7.008646 5.673791 5.673790 7.008645 17 H 4.920903 5.562355 3.719202 4.926518 6.004811 18 H 4.045019 5.937688 5.614286 2.439045 4.766360 19 H 4.602047 6.004811 4.926518 3.719202 5.562355 11 12 13 14 15 11 C 0.000000 12 C 2.941020 0.000000 13 H 4.020976 1.080012 0.000000 14 O 4.521169 4.521169 4.982857 0.000000 15 S 3.540309 3.540309 4.109821 1.404825 0.000000 16 O 3.811142 3.811142 4.341186 2.632421 1.406167 17 H 2.700496 1.081193 1.799422 4.696611 3.483623 18 H 1.080012 4.020976 5.100891 4.982857 4.109821 19 H 1.081193 2.700496 3.722746 4.696612 3.483624 16 17 18 19 16 O 0.000000 17 H 3.367351 0.000000 18 H 4.341186 3.722746 0.000000 19 H 3.367352 2.082169 1.799422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421850 0.5795410 0.5564228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390960629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025126871E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 0.000003296 0.000003441 0.000006324 2 6 -0.000063640 -0.000005484 -0.000067800 3 6 -0.000123321 0.000003797 -0.000152225 4 6 -0.000123330 -0.000003785 -0.000152253 5 6 -0.000063637 0.000005484 -0.000067813 6 6 0.000003301 -0.000003444 0.000006335 7 1 0.000006558 -0.000000793 0.000004115 8 1 -0.000005524 -0.000000583 -0.000006271 9 1 -0.000005526 0.000000583 -0.000006280 10 1 0.000006560 0.000000792 0.000004114 11 6 -0.000181563 0.000005040 -0.000220520 12 6 -0.000181575 -0.000005033 -0.000220538 13 1 -0.000015225 -0.000000351 -0.000019233 14 8 0.000524532 0.000000000 0.000297767 15 16 0.000339998 0.000000012 0.000589264 16 8 -0.000064813 -0.000000011 0.000068429 17 1 -0.000020429 0.000000035 -0.000022096 18 1 -0.000015241 0.000000350 -0.000019234 19 1 -0.000020421 -0.000000048 -0.000022086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589264 RMS 0.000138686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347908 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45851 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868396 0.729155 0.530208 2 6 0 -1.948096 1.416408 -0.172884 3 6 0 -0.906921 0.744008 -0.969242 4 6 0 -0.906921 -0.744008 -0.969242 5 6 0 -1.948097 -1.416408 -0.172885 6 6 0 -2.868397 -0.729155 0.530208 7 1 0 -3.637010 1.228991 1.118174 8 1 0 -1.937195 2.506537 -0.183357 9 1 0 -1.937196 -2.506537 -0.183359 10 1 0 -3.637010 -1.228991 1.118173 11 6 0 -0.007048 -1.470459 -1.653189 12 6 0 -0.007049 1.470459 -1.653190 13 1 0 0.001181 2.550377 -1.663320 14 8 0 1.881359 0.000000 2.215101 15 16 0 2.085012 0.000001 0.825058 16 8 0 3.153545 -0.000001 -0.089059 17 1 0 0.778583 1.040852 -2.259156 18 1 0 0.001181 -2.550377 -1.663320 19 1 0 0.778585 -1.040852 -2.259155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875056 2.526980 1.488017 0.000000 5 C 2.438181 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438181 2.875056 2.468999 1.346703 7 H 1.089177 2.134101 3.470720 3.962754 3.393729 8 H 2.129648 1.090234 2.187598 3.499304 3.922974 9 H 3.441804 3.922974 3.499304 2.187598 1.090234 10 H 2.184217 3.393729 3.962754 3.470720 2.134101 11 C 4.218155 3.780604 2.486246 1.343609 2.441698 12 C 3.674788 2.441698 1.343609 2.486246 3.780604 13 H 4.045107 2.703140 2.137606 3.487029 4.664382 14 O 5.092220 4.730054 4.297452 4.297452 4.730055 15 S 5.015461 4.389540 3.567173 3.567173 4.389541 16 O 6.097453 5.295279 4.220859 4.220859 5.295279 17 H 4.601975 3.453745 2.143110 2.773180 4.222018 18 H 4.878665 4.664382 3.487029 2.137606 2.703140 19 H 4.920766 4.222018 2.773181 2.143110 3.453745 6 7 8 9 10 6 C 0.000000 7 H 2.184217 0.000000 8 H 3.441804 2.493087 0.000000 9 H 2.129648 4.305523 5.013074 0.000000 10 H 1.089177 2.457981 4.305523 2.493087 0.000000 11 C 3.674788 5.305101 4.658580 2.638054 4.573334 12 C 4.218155 4.573334 2.638054 4.658580 5.305101 13 H 4.878665 4.766467 2.439162 5.614265 5.937741 14 O 5.092221 5.758998 5.159136 5.159137 5.758999 15 S 5.015462 5.859852 4.845387 4.845388 5.859852 16 O 6.097453 7.005674 5.675144 5.675144 7.005674 17 H 4.920766 5.562304 3.719224 4.926293 6.004666 18 H 4.045107 5.937740 5.614265 2.439162 4.766466 19 H 4.601975 6.004666 4.926293 3.719224 5.562304 11 12 13 14 15 11 C 0.000000 12 C 2.940917 0.000000 13 H 4.020857 1.079997 0.000000 14 O 4.548845 4.548846 5.008158 0.000000 15 S 3.560993 3.560994 4.127808 1.404882 0.000000 16 O 3.820746 3.820747 4.349727 2.632035 1.406191 17 H 2.700202 1.081192 1.799456 4.724242 3.507493 18 H 1.079997 4.020857 5.100754 5.008157 4.127808 19 H 1.081192 2.700203 3.722405 4.724240 3.507491 16 17 18 19 16 O 0.000000 17 H 3.381293 0.000000 18 H 4.349726 3.722405 0.000000 19 H 3.381290 2.081704 1.799456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356719 0.5775739 0.5536353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843532392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618181120E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001374 0.000003291 0.000003178 2 6 -0.000060886 -0.000005227 -0.000064856 3 6 -0.000116135 0.000003619 -0.000142608 4 6 -0.000116126 -0.000003631 -0.000142579 5 6 -0.000060888 0.000005228 -0.000064843 6 6 0.000001369 -0.000003289 0.000003167 7 1 0.000005988 -0.000000753 0.000003500 8 1 -0.000005279 -0.000000555 -0.000005989 9 1 -0.000005277 0.000000556 -0.000005980 10 1 0.000005986 0.000000755 0.000003500 11 6 -0.000170159 0.000004739 -0.000205249 12 6 -0.000170147 -0.000004747 -0.000205232 13 1 -0.000014275 -0.000000331 -0.000017891 14 8 0.000505094 -0.000000003 0.000276312 15 16 0.000323339 -0.000000002 0.000560893 16 8 -0.000071422 0.000000005 0.000063545 17 1 -0.000019143 0.000000070 -0.000020484 18 1 -0.000014259 0.000000332 -0.000017891 19 1 -0.000019152 -0.000000056 -0.000020494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560893 RMS 0.000131682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280412 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70281 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868587 0.729154 0.530444 2 6 0 -1.950792 1.416398 -0.175927 3 6 0 -0.912226 0.743995 -0.975688 4 6 0 -0.912226 -0.743995 -0.975688 5 6 0 -1.950792 -1.416398 -0.175926 6 6 0 -2.868587 -0.729154 0.530445 7 1 0 -3.635201 1.228984 1.121009 8 1 0 -1.940080 2.506525 -0.186649 9 1 0 -1.940079 -2.506525 -0.186648 10 1 0 -3.635201 -1.228984 1.121009 11 6 0 -0.014619 -1.470409 -1.662624 12 6 0 -0.014619 1.470409 -1.662624 13 1 0 -0.006432 2.550311 -1.672970 14 8 0 1.898447 0.000000 2.226123 15 16 0 2.090273 0.000000 0.834342 16 8 0 3.151857 0.000000 -0.087874 17 1 0 0.769294 1.040628 -2.270689 18 1 0 -0.006432 -2.550311 -1.672970 19 1 0 0.769293 -1.040627 -2.270689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875057 2.526962 1.487990 0.000000 5 C 2.438176 2.832796 2.526962 1.473216 0.000000 6 C 1.458308 2.438176 2.875057 2.469008 1.346704 7 H 1.089171 2.134104 3.470727 3.962749 3.393718 8 H 2.129647 1.090232 2.187596 3.499278 3.922953 9 H 3.441797 3.922953 3.499278 2.187596 1.090232 10 H 2.184209 3.393718 3.962749 3.470727 2.134104 11 C 4.218146 3.780567 2.486194 1.343598 2.441711 12 C 3.674798 2.441711 1.343598 2.486195 3.780568 13 H 4.045192 2.703226 2.137625 3.486992 4.664382 14 O 5.111908 4.753174 4.324928 4.324928 4.753174 15 S 5.021385 4.399663 3.583955 3.583955 4.399662 16 O 6.095878 5.296316 4.225933 4.225933 5.296315 17 H 4.601906 3.453708 2.143018 2.772979 4.221833 18 H 4.878715 4.664382 3.486992 2.137625 2.703227 19 H 4.920635 4.221833 2.772979 2.143018 3.453708 6 7 8 9 10 6 C 0.000000 7 H 2.184209 0.000000 8 H 3.441797 2.493094 0.000000 9 H 2.129647 4.305512 5.013050 0.000000 10 H 1.089171 2.457969 4.305512 2.493094 0.000000 11 C 3.674798 5.305087 4.658530 2.638075 4.573348 12 C 4.218146 4.573348 2.638074 4.658530 5.305087 13 H 4.878714 4.766569 2.439274 5.614244 5.937790 14 O 5.111907 5.775200 5.180582 5.180580 5.775200 15 S 5.021385 5.862903 4.854774 4.854773 5.862903 16 O 6.095877 7.002568 5.676288 5.676287 7.002567 17 H 4.920635 5.562254 3.719245 4.926075 6.004526 18 H 4.045192 5.937790 5.614244 2.439275 4.766570 19 H 4.601906 6.004525 4.926075 3.719245 5.562254 11 12 13 14 15 11 C 0.000000 12 C 2.940818 0.000000 13 H 4.020741 1.079983 0.000000 14 O 4.576491 4.576491 5.033446 0.000000 15 S 3.581551 3.581551 4.145705 1.404939 0.000000 16 O 3.829949 3.829949 4.357913 2.631657 1.406216 17 H 2.699920 1.081191 1.799489 4.751758 3.531162 18 H 1.079983 4.020741 5.100622 5.033446 4.145705 19 H 1.081191 2.699920 3.722077 4.751759 3.531163 16 17 18 19 16 O 0.000000 17 H 3.394730 0.000000 18 H 4.357912 3.722077 0.000000 19 H 3.394731 2.081255 1.799489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293663 0.5755865 0.5508672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328172174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178870668E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000609 0.000003105 0.000000149 2 6 -0.000058153 -0.000004949 -0.000061884 3 6 -0.000108968 0.000003457 -0.000133030 4 6 -0.000108976 -0.000003445 -0.000133056 5 6 -0.000058150 0.000004949 -0.000061896 6 6 -0.000000605 -0.000003107 0.000000159 7 1 0.000005402 -0.000000712 0.000002909 8 1 -0.000005036 -0.000000529 -0.000005692 9 1 -0.000005036 0.000000529 -0.000005700 10 1 0.000005403 0.000000710 0.000002907 11 6 -0.000158773 0.000004441 -0.000190163 12 6 -0.000158784 -0.000004433 -0.000190179 13 1 -0.000013294 -0.000000311 -0.000016564 14 8 0.000485558 -0.000000002 0.000254777 15 16 0.000307012 0.000000010 0.000532684 16 8 -0.000077956 -0.000000007 0.000058982 17 1 -0.000017867 0.000000073 -0.000018925 18 1 -0.000013309 0.000000310 -0.000016563 19 1 -0.000017859 -0.000000086 -0.000018915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532684 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012375986 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94711 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868876 0.729153 0.530541 2 6 0 -1.953521 1.416389 -0.179000 3 6 0 -0.917495 0.743981 -0.982053 4 6 0 -0.917495 -0.743981 -0.982053 5 6 0 -1.953522 -1.416389 -0.179001 6 6 0 -2.868876 -0.729153 0.530540 7 1 0 -3.633545 1.228978 1.123615 8 1 0 -1.942995 2.506513 -0.189965 9 1 0 -1.942996 -2.506513 -0.189967 10 1 0 -3.633546 -1.228978 1.123614 11 6 0 -0.022091 -1.470361 -1.671875 12 6 0 -0.022092 1.470361 -1.671876 13 1 0 -0.013944 2.550247 -1.682426 14 8 0 1.915832 0.000000 2.237106 15 16 0 2.095524 0.000001 0.843649 16 8 0 3.149882 -0.000001 -0.086857 17 1 0 0.760147 1.040412 -2.281975 18 1 0 -0.013944 -2.550247 -1.682425 19 1 0 0.760148 -1.040412 -2.281973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473220 0.000000 4 C 2.875057 2.526943 1.487963 0.000000 5 C 2.438170 2.832778 2.526943 1.473220 0.000000 6 C 1.458307 2.438170 2.875057 2.469017 1.346705 7 H 1.089165 2.134107 3.470733 3.962744 3.393708 8 H 2.129646 1.090230 2.187594 3.499252 3.922931 9 H 3.441791 3.922931 3.499252 2.187594 1.090230 10 H 2.184201 3.393708 3.962744 3.470733 2.134107 11 C 4.218137 3.780532 2.486145 1.343589 2.441723 12 C 3.674807 2.441723 1.343589 2.486145 3.780532 13 H 4.045274 2.703310 2.137644 3.486957 4.664381 14 O 5.132003 4.776570 4.352498 4.352498 4.776571 15 S 5.027421 4.409845 3.600692 3.600692 4.409846 16 O 6.094120 5.297110 4.230656 4.230655 5.297110 17 H 4.601840 3.453673 2.142930 2.772785 4.221654 18 H 4.878762 4.664381 3.486957 2.137644 2.703309 19 H 4.920509 4.221655 2.772785 2.142930 3.453673 6 7 8 9 10 6 C 0.000000 7 H 2.184201 0.000000 8 H 3.441791 2.493101 0.000000 9 H 2.129646 4.305502 5.013026 0.000000 10 H 1.089165 2.457956 4.305502 2.493101 0.000000 11 C 3.674807 5.305073 4.658482 2.638093 4.573361 12 C 4.218137 4.573362 2.638094 4.658482 5.305073 13 H 4.878762 4.766669 2.439382 5.614223 5.937838 14 O 5.132004 5.791877 5.202291 5.202292 5.791877 15 S 5.027422 5.866089 4.864216 4.864218 5.866090 16 O 6.094120 6.999323 5.677203 5.677204 6.999323 17 H 4.920509 5.562206 3.719265 4.925865 6.004391 18 H 4.045273 5.937838 5.614223 2.439382 4.766669 19 H 4.601840 6.004391 4.925866 3.719265 5.562206 11 12 13 14 15 11 C 0.000000 12 C 2.940722 0.000000 13 H 4.020630 1.079968 0.000000 14 O 4.604090 4.604091 5.058708 0.000000 15 S 3.601961 3.601961 4.163492 1.404995 0.000000 16 O 3.838705 3.838707 4.365708 2.631289 1.406241 17 H 2.699648 1.081191 1.799522 4.779138 3.554604 18 H 1.079968 4.020630 5.100494 5.058707 4.163493 19 H 1.081191 2.699648 3.721761 4.779136 3.554603 16 17 18 19 16 O 0.000000 17 H 3.407614 0.000000 18 H 4.365706 3.721761 0.000000 19 H 3.407612 2.080823 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232752 0.5735786 0.5481194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846478418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707600123E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002620 0.000002928 -0.000002726 2 6 -0.000055470 -0.000004650 -0.000058937 3 6 -0.000101868 0.000003247 -0.000123627 4 6 -0.000101863 -0.000003258 -0.000123604 5 6 -0.000055471 0.000004650 -0.000058925 6 6 -0.000002625 -0.000002926 -0.000002737 7 1 0.000004808 -0.000000666 0.000002343 8 1 -0.000004795 -0.000000497 -0.000005409 9 1 -0.000004794 0.000000497 -0.000005401 10 1 0.000004809 0.000000667 0.000002347 11 6 -0.000147489 0.000004121 -0.000175378 12 6 -0.000147480 -0.000004128 -0.000175366 13 1 -0.000012362 -0.000000288 -0.000015270 14 8 0.000465981 -0.000000003 0.000233240 15 16 0.000291097 -0.000000002 0.000504676 16 8 -0.000084365 0.000000005 0.000054802 17 1 -0.000016570 0.000000104 -0.000017374 18 1 -0.000012347 0.000000289 -0.000015271 19 1 -0.000016577 -0.000000090 -0.000017383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504676 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656864 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19141 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869279 0.729152 0.530484 2 6 0 -1.956290 1.416379 -0.182109 3 6 0 -0.922723 0.743968 -0.988328 4 6 0 -0.922722 -0.743968 -0.988328 5 6 0 -1.956289 -1.416379 -0.182108 6 6 0 -2.869278 -0.729153 0.530485 7 1 0 -3.632066 1.228971 1.125971 8 1 0 -1.945947 2.506501 -0.193312 9 1 0 -1.945946 -2.506501 -0.193311 10 1 0 -3.632065 -1.228971 1.125972 11 6 0 -0.029452 -1.470315 -1.680927 12 6 0 -0.029452 1.470316 -1.680927 13 1 0 -0.021342 2.550186 -1.691669 14 8 0 1.933534 0.000000 2.248043 15 16 0 2.100764 0.000000 0.852979 16 8 0 3.147599 0.000000 -0.086021 17 1 0 0.751169 1.040205 -2.292983 18 1 0 -0.021342 -2.550186 -1.691669 19 1 0 0.751168 -1.040204 -2.292983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875057 2.526925 1.487936 0.000000 5 C 2.438164 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438164 2.875057 2.469026 1.346707 7 H 1.089159 2.134109 3.470739 3.962738 3.393697 8 H 2.129645 1.090228 2.187592 3.499226 3.922910 9 H 3.441784 3.922910 3.499226 2.187592 1.090228 10 H 2.184193 3.393697 3.962738 3.470739 2.134109 11 C 4.218129 3.780498 2.486097 1.343579 2.441734 12 C 3.674816 2.441734 1.343579 2.486097 3.780498 13 H 4.045352 2.703389 2.137662 3.486922 4.664380 14 O 5.152541 4.800260 4.380158 4.380158 4.800259 15 S 5.033586 4.420093 3.617371 3.617371 4.420093 16 O 6.092172 5.297645 4.234993 4.234992 5.297644 17 H 4.601777 3.453639 2.142846 2.772599 4.221483 18 H 4.878809 4.664380 3.486922 2.137662 2.703389 19 H 4.920389 4.221483 2.772599 2.142846 3.453639 6 7 8 9 10 6 C 0.000000 7 H 2.184193 0.000000 8 H 3.441784 2.493108 0.000000 9 H 2.129645 4.305492 5.013002 0.000000 10 H 1.089159 2.457943 4.305492 2.493108 0.000000 11 C 3.674816 5.305059 4.658435 2.638111 4.573374 12 C 4.218129 4.573374 2.638111 4.658435 5.305059 13 H 4.878808 4.766763 2.439485 5.614202 5.937883 14 O 5.152540 5.809072 5.224283 5.224281 5.809071 15 S 5.033586 5.869432 4.873719 4.873718 5.869432 16 O 6.092171 6.995938 5.677875 5.677874 6.995938 17 H 4.920389 5.562160 3.719284 4.925664 6.004261 18 H 4.045352 5.937883 5.614202 2.439485 4.766764 19 H 4.601777 6.004261 4.925664 3.719284 5.562160 11 12 13 14 15 11 C 0.000000 12 C 2.940631 0.000000 13 H 4.020524 1.079955 0.000000 14 O 4.631625 4.631625 5.083928 0.000000 15 S 3.622200 3.622199 4.181150 1.405052 0.000000 16 O 3.846974 3.846974 4.373071 2.630933 1.406266 17 H 2.699387 1.081192 1.799554 4.806342 3.577779 18 H 1.079955 4.020524 5.100372 5.083928 4.181151 19 H 1.081192 2.699387 3.721459 4.806343 3.577781 16 17 18 19 16 O 0.000000 17 H 3.419881 0.000000 18 H 4.373070 3.721459 0.000000 19 H 3.419881 2.080409 1.799554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174071 0.5715501 0.5453930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400227696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204896304E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004684 0.000002732 -0.000005475 2 6 -0.000052833 -0.000004333 -0.000055985 3 6 -0.000094853 0.000003051 -0.000114337 4 6 -0.000094858 -0.000003039 -0.000114360 5 6 -0.000052829 0.000004333 -0.000055994 6 6 -0.000004679 -0.000002734 -0.000005464 7 1 0.000004205 -0.000000620 0.000001813 8 1 -0.000004560 -0.000000464 -0.000005114 9 1 -0.000004560 0.000000463 -0.000005121 10 1 0.000004205 0.000000619 0.000001810 11 6 -0.000136318 0.000003802 -0.000160876 12 6 -0.000136327 -0.000003795 -0.000160889 13 1 -0.000011408 -0.000000267 -0.000014004 14 8 0.000446433 -0.000000002 0.000211704 15 16 0.000275690 0.000000010 0.000476979 16 8 -0.000090626 -0.000000008 0.000051075 17 1 -0.000015291 0.000000100 -0.000015885 18 1 -0.000011421 0.000000266 -0.000014002 19 1 -0.000015285 -0.000000114 -0.000015877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476979 RMS 0.000111241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170337 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43571 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869809 0.729152 0.530264 2 6 0 -1.959100 1.416370 -0.185252 3 6 0 -0.927901 0.743955 -0.994501 4 6 0 -0.927901 -0.743955 -0.994501 5 6 0 -1.959100 -1.416370 -0.185253 6 6 0 -2.869809 -0.729152 0.530263 7 1 0 -3.630785 1.228965 1.128057 8 1 0 -1.948936 2.506489 -0.196685 9 1 0 -1.948937 -2.506489 -0.196686 10 1 0 -3.630785 -1.228965 1.128057 11 6 0 -0.036685 -1.470272 -1.689757 12 6 0 -0.036686 1.470272 -1.689757 13 1 0 -0.028609 2.550128 -1.700682 14 8 0 1.951573 -0.000001 2.258924 15 16 0 2.105993 0.000001 0.862328 16 8 0 3.144982 -0.000001 -0.085383 17 1 0 0.742380 1.040005 -2.303685 18 1 0 -0.028609 -2.550128 -1.700681 19 1 0 0.742381 -1.040006 -2.303684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875057 2.526907 1.487909 0.000000 5 C 2.438158 2.832740 2.526907 1.473227 0.000000 6 C 1.458303 2.438158 2.875058 2.469035 1.346708 7 H 1.089153 2.134111 3.470745 3.962732 3.393686 8 H 2.129645 1.090226 2.187590 3.499201 3.922888 9 H 3.441777 3.922888 3.499201 2.187590 1.090226 10 H 2.184184 3.393686 3.962732 3.470745 2.134111 11 C 4.218121 3.780465 2.486050 1.343571 2.441745 12 C 3.674825 2.441745 1.343571 2.486050 3.780465 13 H 4.045428 2.703466 2.137681 3.486889 4.664378 14 O 5.173553 4.824258 4.407903 4.407903 4.824258 15 S 5.039894 4.430407 3.633977 3.633978 4.430408 16 O 6.090024 5.297899 4.238908 4.238908 5.297899 17 H 4.601717 3.453607 2.142766 2.772420 4.221319 18 H 4.878853 4.664378 3.486889 2.137680 2.703466 19 H 4.920273 4.221319 2.772420 2.142766 3.453607 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.441777 2.493115 0.000000 9 H 2.129645 4.305481 5.012977 0.000000 10 H 1.089153 2.457930 4.305481 2.493115 0.000000 11 C 3.674825 5.305045 4.658389 2.638126 4.573385 12 C 4.218121 4.573385 2.638126 4.658389 5.305045 13 H 4.878853 4.766855 2.439583 5.614181 5.937927 14 O 5.173553 5.826829 5.246568 5.246568 5.826829 15 S 5.039895 5.872954 4.883282 4.883283 5.872955 16 O 6.090024 6.992411 5.678282 5.678281 6.992411 17 H 4.920273 5.562116 3.719302 4.925470 6.004136 18 H 4.045428 5.937926 5.614181 2.439583 4.766854 19 H 4.601717 6.004136 4.925470 3.719301 5.562116 11 12 13 14 15 11 C 0.000000 12 C 2.940544 0.000000 13 H 4.020423 1.079941 0.000000 14 O 4.659072 4.659073 5.109086 0.000000 15 S 3.642239 3.642240 4.198654 1.405107 0.000000 16 O 3.854701 3.854703 4.379958 2.630589 1.406291 17 H 2.699138 1.081194 1.799585 4.833339 3.600651 18 H 1.079941 4.020423 5.100256 5.109084 4.198654 19 H 1.081194 2.699138 3.721169 4.833337 3.600650 16 17 18 19 16 O 0.000000 17 H 3.431469 0.000000 18 H 4.379956 3.721169 0.000000 19 H 3.431467 2.080011 1.799585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117716 0.5695006 0.5426890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991463305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671408148E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 -0.000006776 0.000002513 -0.000008041 2 6 -0.000050246 -0.000003991 -0.000053102 3 6 -0.000087999 0.000002809 -0.000105281 4 6 -0.000087992 -0.000002821 -0.000105256 5 6 -0.000050247 0.000003991 -0.000053091 6 6 -0.000006780 -0.000002510 -0.000008049 7 1 0.000003595 -0.000000567 0.000001311 8 1 -0.000004329 -0.000000429 -0.000004835 9 1 -0.000004328 0.000000429 -0.000004828 10 1 0.000003595 0.000000569 0.000001313 11 6 -0.000125322 0.000003457 -0.000146753 12 6 -0.000125313 -0.000003464 -0.000146742 13 1 -0.000010500 -0.000000242 -0.000012768 14 8 0.000426973 -0.000000003 0.000190203 15 16 0.000260879 -0.000000001 0.000449683 16 8 -0.000096707 0.000000003 0.000047862 17 1 -0.000014004 0.000000119 -0.000014423 18 1 -0.000010487 0.000000244 -0.000012770 19 1 -0.000014011 -0.000000106 -0.000014431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449683 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016958504 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68000 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870485 0.729151 0.529864 2 6 0 -1.961960 1.416360 -0.188433 3 6 0 -0.933023 0.743941 -1.000560 4 6 0 -0.933023 -0.743941 -1.000559 5 6 0 -1.961959 -1.416360 -0.188432 6 6 0 -2.870485 -0.729151 0.529864 7 1 0 -3.629731 1.228958 1.129846 8 1 0 -1.951972 2.506476 -0.200090 9 1 0 -1.951971 -2.506476 -0.200088 10 1 0 -3.629730 -1.228958 1.129847 11 6 0 -0.043773 -1.470231 -1.698341 12 6 0 -0.043773 1.470231 -1.698341 13 1 0 -0.035729 2.550073 -1.709437 14 8 0 1.969972 -0.000001 2.269737 15 16 0 2.111210 0.000001 0.871691 16 8 0 3.142007 -0.000001 -0.084959 17 1 0 0.733812 1.039815 -2.314043 18 1 0 -0.035728 -2.550072 -1.709437 19 1 0 0.733811 -1.039815 -2.314044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875058 2.526888 1.487883 0.000000 5 C 2.438152 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438152 2.875058 2.469043 1.346709 7 H 1.089147 2.134114 3.470750 3.962726 3.393675 8 H 2.129645 1.090224 2.187587 3.499175 3.922867 9 H 3.441770 3.922867 3.499175 2.187587 1.090224 10 H 2.184176 3.393675 3.962726 3.470750 2.134114 11 C 4.218113 3.780433 2.486006 1.343563 2.441754 12 C 3.674833 2.441754 1.343563 2.486006 3.780433 13 H 4.045500 2.703539 2.137698 3.486857 4.664377 14 O 5.195079 4.848584 4.435726 4.435726 4.848583 15 S 5.046364 4.440794 3.650497 3.650497 4.440794 16 O 6.087671 5.297855 4.242363 4.242363 5.297854 17 H 4.601660 3.453576 2.142689 2.772249 4.221161 18 H 4.878895 4.664377 3.486857 2.137698 2.703539 19 H 4.920163 4.221161 2.772249 2.142689 3.453576 6 7 8 9 10 6 C 0.000000 7 H 2.184176 0.000000 8 H 3.441770 2.493122 0.000000 9 H 2.129645 4.305471 5.012953 0.000000 10 H 1.089147 2.457916 4.305471 2.493122 0.000000 11 C 3.674833 5.305031 4.658345 2.638140 4.573396 12 C 4.218113 4.573395 2.638139 4.658345 5.305031 13 H 4.878895 4.766941 2.439676 5.614161 5.937967 14 O 5.195078 5.845200 5.269166 5.269164 5.845199 15 S 5.046364 5.876682 4.892912 4.892911 5.876681 16 O 6.087670 6.988743 5.678407 5.678405 6.988743 17 H 4.920163 5.562073 3.719318 4.925283 6.004016 18 H 4.045500 5.937968 5.614161 2.439676 4.766941 19 H 4.601660 6.004016 4.925283 3.719318 5.562073 11 12 13 14 15 11 C 0.000000 12 C 2.940463 0.000000 13 H 4.020327 1.079928 0.000000 14 O 4.686405 4.686405 5.134154 0.000000 15 S 3.662049 3.662048 4.215974 1.405162 0.000000 16 O 3.861836 3.861837 4.386321 2.630259 1.406315 17 H 2.698900 1.081197 1.799616 4.860077 3.623168 18 H 1.079928 4.020327 5.100145 5.134153 4.215975 19 H 1.081197 2.698900 3.720891 4.860077 3.623169 16 17 18 19 16 O 0.000000 17 H 3.442301 0.000000 18 H 4.386320 3.720892 0.000000 19 H 3.442302 2.079630 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063804 0.5674297 0.5400088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622519945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107904876E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-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 -0.000008907 0.000002283 -0.000010476 2 6 -0.000047738 -0.000003630 -0.000050223 3 6 -0.000081280 0.000002572 -0.000096397 4 6 -0.000081283 -0.000002567 -0.000096411 5 6 -0.000047732 0.000003630 -0.000050225 6 6 -0.000008902 -0.000002285 -0.000010466 7 1 0.000002976 -0.000000514 0.000000843 8 1 -0.000004113 -0.000000391 -0.000004559 9 1 -0.000004112 0.000000390 -0.000004562 10 1 0.000002977 0.000000514 0.000000841 11 6 -0.000114529 0.000003117 -0.000133015 12 6 -0.000114532 -0.000003111 -0.000133021 13 1 -0.000009588 -0.000000219 -0.000011573 14 8 0.000407669 -0.000000002 0.000168772 15 16 0.000246741 0.000000004 0.000422861 16 8 -0.000102577 -0.000000002 0.000045226 17 1 -0.000012740 0.000000108 -0.000013024 18 1 -0.000009596 0.000000219 -0.000011573 19 1 -0.000012737 -0.000000115 -0.000013019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422861 RMS 0.000098375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079945 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92430 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871327 0.729149 0.529269 2 6 0 -1.964875 1.416351 -0.191652 3 6 0 -0.938080 0.743928 -1.006489 4 6 0 -0.938080 -0.743928 -1.006489 5 6 0 -1.964874 -1.416351 -0.191652 6 6 0 -2.871327 -0.729150 0.529270 7 1 0 -3.628935 1.228951 1.131311 8 1 0 -1.955057 2.506464 -0.203524 9 1 0 -1.955056 -2.506464 -0.203524 10 1 0 -3.628935 -1.228951 1.131312 11 6 0 -0.050694 -1.470193 -1.706650 12 6 0 -0.050695 1.470193 -1.706650 13 1 0 -0.042679 2.550020 -1.717910 14 8 0 1.988751 -0.000001 2.280469 15 16 0 2.116415 0.000001 0.881065 16 8 0 3.138648 -0.000001 -0.084766 17 1 0 0.725495 1.039633 -2.324017 18 1 0 -0.042678 -2.550020 -1.717909 19 1 0 0.725495 -1.039633 -2.324017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875058 2.526870 1.487857 0.000000 5 C 2.438146 2.832702 2.526870 1.473234 0.000000 6 C 1.458299 2.438146 2.875058 2.469052 1.346711 7 H 1.089140 2.134115 3.470755 3.962720 3.393664 8 H 2.129644 1.090222 2.187584 3.499149 3.922845 9 H 3.441763 3.922845 3.499149 2.187584 1.090222 10 H 2.184167 3.393664 3.962720 3.470755 2.134115 11 C 4.218105 3.780402 2.485963 1.343555 2.441762 12 C 3.674840 2.441762 1.343555 2.485963 3.780402 13 H 4.045570 2.703610 2.137716 3.486827 4.664375 14 O 5.217157 4.873253 4.463616 4.463615 4.873252 15 S 5.053018 4.451257 3.666910 3.666910 4.451257 16 O 6.085105 5.297492 4.245317 4.245317 5.297491 17 H 4.601605 3.453547 2.142616 2.772085 4.221010 18 H 4.878936 4.664375 3.486827 2.137716 2.703610 19 H 4.920057 4.221010 2.772085 2.142616 3.453547 6 7 8 9 10 6 C 0.000000 7 H 2.184167 0.000000 8 H 3.441763 2.493129 0.000000 9 H 2.129644 4.305460 5.012928 0.000000 10 H 1.089140 2.457903 4.305460 2.493129 0.000000 11 C 3.674840 5.305018 4.658303 2.638151 4.573405 12 C 4.218105 4.573405 2.638151 4.658303 5.305018 13 H 4.878936 4.767024 2.439764 5.614141 5.938006 14 O 5.217156 5.864238 5.292089 5.292088 5.864237 15 S 5.053018 5.880645 4.902609 4.902609 5.880645 16 O 6.085105 6.984938 5.678230 5.678229 6.984937 17 H 4.920057 5.562032 3.719333 4.925104 6.003901 18 H 4.045570 5.938006 5.614141 2.439764 4.767024 19 H 4.601605 6.003901 4.925104 3.719333 5.562032 11 12 13 14 15 11 C 0.000000 12 C 2.940386 0.000000 13 H 4.020237 1.079915 0.000000 14 O 4.713589 4.713590 5.159103 0.000000 15 S 3.681589 3.681589 4.233078 1.405215 0.000000 16 O 3.868317 3.868318 4.392107 2.629943 1.406339 17 H 2.698674 1.081200 1.799646 4.886507 3.645277 18 H 1.079915 4.020237 5.100040 5.159102 4.233079 19 H 1.081200 2.698674 3.720627 4.886506 3.645277 16 17 18 19 16 O 0.000000 17 H 3.452303 0.000000 18 H 4.392106 3.720627 0.000000 19 H 3.452302 2.079266 1.799646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012472 0.5653370 0.5373538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296073304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515271564E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011050 0.000002043 -0.000012720 2 6 -0.000045323 -0.000003248 -0.000047446 3 6 -0.000074758 0.000002307 -0.000087783 4 6 -0.000074757 -0.000002307 -0.000087778 5 6 -0.000045323 0.000003248 -0.000047443 6 6 -0.000011051 -0.000002043 -0.000012723 7 1 0.000002358 -0.000000456 0.000000412 8 1 -0.000003897 -0.000000352 -0.000004284 9 1 -0.000003897 0.000000352 -0.000004283 10 1 0.000002358 0.000000456 0.000000412 11 6 -0.000103998 0.000002756 -0.000119731 12 6 -0.000103998 -0.000002758 -0.000119729 13 1 -0.000008710 -0.000000194 -0.000010410 14 8 0.000388577 -0.000000002 0.000147425 15 16 0.000233357 0.000000002 0.000396598 16 8 -0.000108206 0.000000000 0.000043233 17 1 -0.000011486 0.000000110 -0.000011670 18 1 -0.000008709 0.000000194 -0.000010409 19 1 -0.000011487 -0.000000108 -0.000011671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396598 RMS 0.000092258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021601815 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16859 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872358 0.729148 0.528462 2 6 0 -1.967852 1.416341 -0.194910 3 6 0 -0.943064 0.743916 -1.012273 4 6 0 -0.943064 -0.743916 -1.012273 5 6 0 -1.967852 -1.416341 -0.194910 6 6 0 -2.872358 -0.729148 0.528463 7 1 0 -3.628432 1.228945 1.132422 8 1 0 -1.958200 2.506451 -0.206992 9 1 0 -1.958199 -2.506451 -0.206991 10 1 0 -3.628432 -1.228945 1.132422 11 6 0 -0.057426 -1.470158 -1.714653 12 6 0 -0.057427 1.470158 -1.714653 13 1 0 -0.049437 2.549970 -1.726066 14 8 0 2.007934 -0.000001 2.291101 15 16 0 2.121606 0.000001 0.890439 16 8 0 3.134878 -0.000001 -0.084823 17 1 0 0.717466 1.039459 -2.333559 18 1 0 -0.049436 -2.549970 -1.726066 19 1 0 0.717466 -1.039459 -2.333559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 C 3.674847 2.441770 1.343547 2.485923 3.780373 13 H 4.045637 2.703677 2.137734 3.486797 4.664374 14 O 5.239829 4.898281 4.491557 4.491557 4.898280 15 S 5.059878 4.461802 3.683195 3.683195 4.461802 16 O 6.082324 5.296792 4.247728 4.247727 5.296791 17 H 4.601553 3.453519 2.142546 2.771927 4.220865 18 H 4.878975 4.664374 3.486797 2.137734 2.703677 19 H 4.919957 4.220865 2.771927 2.142546 3.453519 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 C 4.218098 4.573412 2.638160 4.658262 5.305004 13 H 4.878975 4.767103 2.439848 5.614122 5.938043 14 O 5.239828 5.884002 5.315354 5.315353 5.884001 15 S 5.059878 5.884879 4.912379 4.912379 5.884879 16 O 6.082323 6.981000 5.677735 5.677733 6.980999 17 H 4.919957 5.561992 3.719347 4.924932 6.003791 18 H 4.045637 5.938043 5.614122 2.439848 4.767103 19 H 4.601553 6.003791 4.924932 3.719347 5.561992 11 12 13 14 15 11 C 0.000000 12 C 2.940315 0.000000 13 H 4.020152 1.079903 0.000000 14 O 4.740585 4.740585 5.183895 0.000000 15 S 3.700818 3.700817 4.249926 1.405267 0.000000 16 O 3.874082 3.874083 4.397260 2.629642 1.406363 17 H 2.698458 1.081205 1.799676 4.912562 3.666913 18 H 1.079903 4.020152 5.099941 5.183893 4.249927 19 H 1.081205 2.698458 3.720375 4.912562 3.666913 16 17 18 19 16 O 0.000000 17 H 3.461383 0.000000 18 H 4.397258 3.720375 0.000000 19 H 3.461383 2.078918 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963876 0.5632220 0.5347259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015181266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\cheletropic\product IRC.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894503807E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-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 -0.000013215 0.000001787 -0.000014813 2 6 -0.000043005 -0.000002847 -0.000044717 3 6 -0.000068451 0.000002024 -0.000079433 4 6 -0.000068451 -0.000002022 -0.000079436 5 6 -0.000043005 0.000002847 -0.000044718 6 6 -0.000013214 -0.000001788 -0.000014811 7 1 0.000001739 -0.000000396 0.000000014 8 1 -0.000003693 -0.000000311 -0.000004017 9 1 -0.000003693 0.000000311 -0.000004018 10 1 0.000001739 0.000000396 0.000000014 11 6 -0.000093752 0.000002393 -0.000106913 12 6 -0.000093754 -0.000002392 -0.000106915 13 1 -0.000007855 -0.000000168 -0.000009292 14 8 0.000369750 0.000000000 0.000126195 15 16 0.000220803 0.000000001 0.000370968 16 8 -0.000113573 -0.000000001 0.000041929 17 1 -0.000010256 0.000000100 -0.000010374 18 1 -0.000007857 0.000000168 -0.000009292 19 1 -0.000010255 -0.000000101 -0.000010373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370968 RMS 0.000086391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024599682 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41288 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41288 2 -0.01735 -14.16859 3 -0.01731 -13.92430 4 -0.01727 -13.68000 5 -0.01722 -13.43571 6 -0.01717 -13.19141 7 -0.01712 -12.94711 8 -0.01706 -12.70281 9 -0.01700 -12.45851 10 -0.01694 -12.21421 11 -0.01688 -11.96991 12 -0.01681 -11.72560 13 -0.01673 -11.48130 14 -0.01666 -11.23700 15 -0.01658 -10.99269 16 -0.01650 -10.74839 17 -0.01641 -10.50408 18 -0.01632 -10.25978 19 -0.01623 -10.01547 20 -0.01614 -9.77117 21 -0.01604 -9.52686 22 -0.01593 -9.28256 23 -0.01583 -9.03825 24 -0.01572 -8.79395 25 -0.01560 -8.54964 26 -0.01549 -8.30534 27 -0.01536 -8.06104 28 -0.01523 -7.81673 29 -0.01510 -7.57243 30 -0.01495 -7.32813 31 -0.01480 -7.08383 32 -0.01464 -6.83952 33 -0.01447 -6.59522 34 -0.01429 -6.35092 35 -0.01409 -6.10662 36 -0.01388 -5.86231 37 -0.01366 -5.61801 38 -0.01341 -5.37371 39 -0.01315 -5.12941 40 -0.01286 -4.88512 41 -0.01255 -4.64084 42 -0.01221 -4.39657 43 -0.01184 -4.15230 44 -0.01143 -3.90804 45 -0.01098 -3.66379 46 -0.01049 -3.41955 47 -0.00995 -3.17531 48 -0.00935 -2.93107 49 -0.00869 -2.68683 50 -0.00797 -2.44258 51 -0.00718 -2.19833 52 -0.00634 -1.95408 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97700 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97702 65 -0.01052 1.22129 66 -0.01535 1.46557 67 -0.02076 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19838 70 -0.03853 2.44266 71 -0.04447 2.68693 72 -0.05023 2.93120 73 -0.05571 3.17547 74 -0.06082 3.41973 75 -0.06548 3.66397 76 -0.06964 3.90817 77 -0.07325 4.15231 78 -0.07630 4.39633 79 -0.07884 4.64020 80 -0.08093 4.88397 81 -0.08267 5.12781 82 -0.08414 5.37178 83 -0.08540 5.61583 84 -0.08648 5.85987 85 -0.08740 6.10385 86 -0.08822 6.34780 87 -0.08895 6.59177 88 -0.08963 6.83582 89 -0.09026 7.07996 90 -0.09087 7.32417 91 -0.09145 7.56842 92 -0.09202 7.81269 93 -0.09257 8.05698 94 -0.09310 8.30128 95 -0.09362 8.54558 96 -0.09413 8.78988 97 -0.09462 9.03418 98 -0.09510 9.27848 99 -0.09556 9.52279 100 -0.09601 9.76709 101 -0.09645 10.01139 102 -0.09687 10.25570 103 -0.09728 10.50000 104 -0.09768 10.74431 105 -0.09807 10.98861 106 -0.09845 11.23291 107 -0.09881 11.47722 108 -0.09916 11.72152 109 -0.09950 11.96582 110 -0.09983 12.21013 111 -0.10014 12.45443 112 -0.10045 12.69874 113 -0.10075 12.94304 114 -0.10103 13.18734 115 -0.10130 13.43165 116 -0.10157 13.67595 117 -0.10182 13.92026 118 -0.10207 14.16456 119 -0.10230 14.40887 120 -0.10252 14.65317 121 -0.10274 14.89747 122 -0.10295 15.14178 123 -0.10314 15.38608 124 -0.10333 15.63038 125 -0.10351 15.87469 126 -0.10369 16.11899 127 -0.10385 16.36329 128 -0.10400 16.60760 129 -0.10415 16.85190 130 -0.10429 17.09621 131 -0.10442 17.34051 132 -0.10455 17.58481 133 -0.10467 17.82912 134 -0.10478 18.07342 135 -0.10488 18.31772 136 -0.10498 18.56203 137 -0.10507 18.80633 138 -0.10515 19.05064 139 -0.10523 19.29494 140 -0.10529 19.53925 141 -0.10536 19.78355 142 -0.10541 20.02786 143 -0.10547 20.27217 144 -0.10551 20.51647 145 -0.10555 20.76078 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872358 0.729148 0.528462 2 6 0 -1.967852 1.416341 -0.194910 3 6 0 -0.943064 0.743916 -1.012273 4 6 0 -0.943064 -0.743916 -1.012273 5 6 0 -1.967852 -1.416341 -0.194910 6 6 0 -2.872358 -0.729148 0.528463 7 1 0 -3.628432 1.228945 1.132422 8 1 0 -1.958200 2.506451 -0.206992 9 1 0 -1.958199 -2.506451 -0.206991 10 1 0 -3.628432 -1.228945 1.132422 11 6 0 -0.057426 -1.470158 -1.714653 12 6 0 -0.057427 1.470158 -1.714653 13 1 0 -0.049437 2.549970 -1.726066 14 8 0 2.007934 -0.000001 2.291101 15 16 0 2.121606 0.000001 0.890439 16 8 0 3.134878 -0.000001 -0.084823 17 1 0 0.717466 1.039459 -2.333559 18 1 0 -0.049436 -2.549970 -1.726066 19 1 0 0.717466 -1.039459 -2.333559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 C 3.674847 2.441770 1.343547 2.485923 3.780373 13 H 4.045637 2.703677 2.137734 3.486797 4.664374 14 O 5.239829 4.898281 4.491557 4.491557 4.898280 15 S 5.059878 4.461802 3.683195 3.683195 4.461802 16 O 6.082324 5.296792 4.247728 4.247727 5.296791 17 H 4.601553 3.453519 2.142546 2.771927 4.220865 18 H 4.878975 4.664374 3.486797 2.137734 2.703677 19 H 4.919957 4.220865 2.771927 2.142546 3.453519 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 C 4.218098 4.573412 2.638160 4.658262 5.305004 13 H 4.878975 4.767103 2.439848 5.614122 5.938043 14 O 5.239828 5.884002 5.315354 5.315353 5.884001 15 S 5.059878 5.884879 4.912379 4.912379 5.884879 16 O 6.082323 6.981000 5.677735 5.677733 6.980999 17 H 4.919957 5.561992 3.719347 4.924932 6.003791 18 H 4.045637 5.938043 5.614122 2.439848 4.767103 19 H 4.601553 6.003791 4.924932 3.719347 5.561992 11 12 13 14 15 11 C 0.000000 12 C 2.940315 0.000000 13 H 4.020152 1.079903 0.000000 14 O 4.740585 4.740585 5.183895 0.000000 15 S 3.700818 3.700817 4.249926 1.405267 0.000000 16 O 3.874082 3.874083 4.397260 2.629642 1.406363 17 H 2.698458 1.081205 1.799676 4.912562 3.666913 18 H 1.079903 4.020152 5.099941 5.183893 4.249927 19 H 1.081205 2.698458 3.720375 4.912562 3.666913 16 17 18 19 16 O 0.000000 17 H 3.461383 0.000000 18 H 4.397258 3.720375 0.000000 19 H 3.461383 2.078918 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963876 0.5632220 0.5347259 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946355 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133031 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.851642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369079 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.369079 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.567730 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576386 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841572 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 C 0.000000 12 C 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.836006 Mulliken charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369079 12 C -0.369079 13 H 0.158428 14 O -0.567730 15 S 1.143274 16 O -0.576386 17 H 0.163994 18 H 0.158428 19 H 0.163994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021895 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 C -0.046656 12 C -0.046656 14 O -0.567730 15 S 1.143274 16 O -0.576386 APT charges: 1 1 C -0.133031 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369079 12 C -0.369079 13 H 0.158428 14 O -0.567730 15 S 1.143274 16 O -0.576386 17 H 0.163994 18 H 0.158428 19 H 0.163994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021895 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 C -0.046656 12 C -0.046656 14 O -0.567730 15 S 1.143274 16 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= 0.0000 Z= -0.6505 Tot= 2.5798 N-N= 3.206015181266D+02 E-N=-5.697957556723D+02 KE=-3.403485696161D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 -51.868 0.000 77.915 This type of calculation cannot be archived. THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 13 minutes 42.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:02:32 2018.