Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11284. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropi cTS_optTS_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65604 -0.72992 -0.64527 C 0.65605 0.72992 -0.64527 C 1.80164 1.41358 -0.05879 C 2.85283 0.72399 0.44645 C 2.85283 -0.724 0.44644 C 1.80164 -1.41358 -0.05879 C -0.48518 -1.4132 -0.99082 C -0.48517 1.4132 -0.99083 H 1.78391 2.50333 -0.05894 H 3.71958 1.23182 0.86827 H 3.71958 -1.23183 0.86827 H 1.7839 -2.50333 -0.05895 H -0.60159 -2.46556 -0.75833 H -1.17755 1.09227 -1.76334 S -1.81077 -0.00001 0.37047 O -1.42181 0.00002 1.74024 O -3.12575 0. -0.18044 H -0.60158 2.46556 -0.75833 H -1.17755 -1.09226 -1.76334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656044 -0.729921 -0.645265 2 6 0 0.656047 0.729922 -0.645267 3 6 0 1.801644 1.413578 -0.058785 4 6 0 2.852831 0.723987 0.446445 5 6 0 2.852829 -0.723996 0.446444 6 6 0 1.801639 -1.413582 -0.058785 7 6 0 -0.485181 -1.413195 -0.990822 8 6 0 -0.485169 1.413203 -0.990832 9 1 0 1.783905 2.503325 -0.058943 10 1 0 3.719581 1.231821 0.868267 11 1 0 3.719577 -1.231834 0.868265 12 1 0 1.783896 -2.503329 -0.058945 13 1 0 -0.601590 -2.465555 -0.758327 14 1 0 -1.177552 1.092270 -1.763337 15 16 0 -1.810771 -0.000005 0.370465 16 8 0 -1.421807 0.000015 1.740243 17 8 0 -3.125750 -0.000003 -0.180437 18 1 0 -0.601577 2.465562 -0.758332 19 1 0 -1.177551 -1.092261 -1.763340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459843 0.000000 3 C 2.500189 1.457305 0.000000 4 C 2.851588 2.453106 1.354912 0.000000 5 C 2.453106 2.851589 2.435050 1.447983 0.000000 6 C 1.457305 2.500190 2.827160 2.435049 1.354912 7 C 1.374288 2.452501 3.753519 4.216113 3.699059 8 C 2.452502 1.374286 2.469459 3.699058 4.216113 9 H 3.474151 2.181925 1.089891 2.136367 3.437094 10 H 3.940110 3.453683 2.137976 1.089534 2.180462 11 H 3.453683 3.940112 3.396482 2.180462 1.089534 12 H 2.181925 3.474152 3.916947 3.437093 2.136366 13 H 2.146358 3.435914 4.616553 4.853625 4.051853 14 H 2.816476 2.177949 3.447368 4.611156 4.942259 15 S 2.765802 2.765808 3.902821 4.720076 4.720074 16 O 3.246678 3.246675 3.952885 4.524442 4.524447 17 O 3.879538 3.879542 5.127594 6.054798 6.054796 18 H 3.435914 2.146357 2.715052 4.051852 4.853626 19 H 2.177947 2.816473 4.249746 4.942255 4.611153 6 7 8 9 10 6 C 0.000000 7 C 2.469461 0.000000 8 C 3.753520 2.826398 0.000000 9 H 3.916947 4.621285 2.684302 0.000000 10 H 3.396481 5.303993 4.600986 2.494651 0.000000 11 H 2.137976 4.600988 5.303994 4.307894 2.463655 12 H 1.089891 2.684306 4.621287 5.006654 4.307893 13 H 2.715054 1.084005 3.887464 5.556032 5.915143 14 H 4.249749 2.711736 1.085890 3.696791 5.561180 15 S 3.902815 2.367994 2.368018 4.401448 5.687706 16 O 3.952893 3.214521 3.214524 4.447496 5.358317 17 O 5.127589 3.102650 3.102670 5.512361 7.033898 18 H 4.616554 3.887461 1.084005 2.486181 4.779158 19 H 3.447365 1.085891 2.711736 4.960184 6.025663 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779158 2.486183 0.000000 14 H 6.025667 4.960187 3.741643 0.000000 15 S 5.687702 4.401438 2.969045 2.479343 0.000000 16 O 5.358323 4.447509 3.604808 3.678010 1.423933 17 O 7.033895 5.512352 3.575512 2.737537 1.425715 18 H 5.915144 5.556033 4.931117 1.796584 2.969066 19 H 5.561177 3.696788 1.796585 2.184531 2.479338 16 17 18 19 16 O 0.000000 17 O 2.567573 0.000000 18 H 3.604799 3.575531 0.000000 19 H 3.678019 2.737533 3.741643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052944 0.7011240 0.6546397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7121238433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173765360E-02 A.U. after 21 cycles NFock= 20 Conv=0.99D-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=9.07D-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=6.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-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=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -0.55496 -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 -- -0.41522 -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 0.13407 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 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948797 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172169 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 C 4.412632 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412635 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 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659596 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643909 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672876 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C 0.051203 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172169 7 C -0.412632 8 C -0.412635 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165885 14 H 0.175703 15 S 1.340404 16 O -0.643909 17 O -0.672876 18 H 0.165885 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024714 6 C -0.016683 7 C -0.071045 8 C -0.071048 15 S 1.340404 16 O -0.643909 17 O -0.672876 APT charges: 1 1 C 0.051203 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172169 7 C -0.412632 8 C -0.412635 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165885 14 H 0.175703 15 S 1.340404 16 O -0.643909 17 O -0.672876 18 H 0.165885 19 H 0.175703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024714 6 C -0.016683 7 C -0.071045 8 C -0.071048 15 S 1.340404 16 O -0.643909 17 O -0.672876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= -0.0001 Z= -1.9529 Tot= 3.7679 N-N= 3.377121238433D+02 E-N=-6.035231498549D+02 KE=-3.434126015343D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.069 0.000 83.335 27.280 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003496 -0.000003483 -0.000001361 2 6 -0.000002891 0.000002929 -0.000001527 3 6 0.000001658 -0.000000052 0.000001287 4 6 -0.000000698 0.000002082 -0.000000377 5 6 -0.000000414 -0.000001626 -0.000000038 6 6 0.000000622 -0.000000295 0.000000769 7 6 0.000005457 -0.000000172 -0.000002541 8 6 0.000003617 0.000000254 -0.000001320 9 1 0.000000083 0.000000000 -0.000000074 10 1 -0.000000061 0.000000019 -0.000000020 11 1 0.000000051 0.000000051 -0.000000039 12 1 0.000000035 0.000000018 -0.000000045 13 1 -0.000000333 0.000000542 0.000000568 14 1 -0.000000114 -0.000000002 0.000000483 15 16 -0.000002512 0.000000841 0.000002442 16 8 -0.000000061 -0.000000343 0.000000798 17 8 -0.000000546 -0.000000172 -0.000000094 18 1 -0.000000006 -0.000000429 0.000000151 19 1 -0.000000391 -0.000000163 0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701728 -0.727122 -0.663486 2 6 0 0.701731 0.727123 -0.663488 3 6 0 1.843976 1.412899 -0.080264 4 6 0 2.896772 0.722801 0.426031 5 6 0 2.896770 -0.722810 0.426030 6 6 0 1.843971 -1.412903 -0.080264 7 6 0 -0.453954 -1.404505 -0.998315 8 6 0 -0.453942 1.404513 -0.998325 9 1 0 1.826514 2.502514 -0.080273 10 1 0 3.762675 1.232228 0.847597 11 1 0 3.762671 -1.232241 0.847595 12 1 0 1.826505 -2.502518 -0.080275 13 1 0 -0.572254 -2.455221 -0.758535 14 1 0 -1.125759 1.095238 -1.794439 15 16 0 -1.758981 -0.000005 0.341445 16 8 0 -1.379315 0.000015 1.716056 17 8 0 -3.080202 -0.000003 -0.198854 18 1 0 -0.572242 2.455228 -0.758540 19 1 0 -1.125758 -1.095229 -1.794441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454245 0.000000 3 C 2.494909 1.454360 0.000000 4 C 2.847374 2.450566 1.356816 0.000000 5 C 2.450566 2.847376 2.434330 1.445611 0.000000 6 C 1.454360 2.494910 2.825802 2.434329 1.356815 7 C 1.380781 2.447765 3.749808 4.216817 3.704161 8 C 2.447765 1.380779 2.474537 3.704160 4.216818 9 H 3.469270 2.181121 1.089755 2.137562 3.435768 10 H 3.935965 3.450781 2.138919 1.089505 2.179377 11 H 3.450780 3.935966 3.396922 2.179377 1.089505 12 H 2.181121 3.469270 3.915456 3.435767 2.137562 13 H 2.149044 3.429196 4.610919 4.851511 4.054451 14 H 2.817758 2.180430 3.443636 4.609766 4.941307 15 S 2.755662 2.755669 3.892999 4.712286 4.712284 16 O 3.243715 3.243712 3.951280 4.524544 4.524549 17 O 3.879121 3.879125 5.124245 6.052862 6.052860 18 H 3.429196 2.149044 2.717465 4.054450 4.851512 19 H 2.180428 2.817754 4.248345 4.941303 4.609763 6 7 8 9 10 6 C 0.000000 7 C 2.474539 0.000000 8 C 3.749809 2.809017 0.000000 9 H 3.915456 4.616073 2.692379 0.000000 10 H 3.396920 5.304687 4.606187 2.494651 0.000000 11 H 2.138918 4.606189 5.304687 4.307904 2.464469 12 H 1.089755 2.692382 4.616074 5.005032 4.307902 13 H 2.717467 1.084202 3.868985 5.549168 5.913421 14 H 4.248348 2.708108 1.086640 3.692521 5.558408 15 S 3.892992 2.338947 2.338970 4.392747 5.680077 16 O 3.951288 3.193239 3.193242 4.445969 5.358417 17 O 5.124240 3.083657 3.083677 5.509312 7.031246 18 H 4.610920 3.868982 1.084202 2.493253 4.781935 19 H 3.443633 1.086642 2.708108 4.959641 6.024466 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 4.781936 2.493255 0.000000 14 H 6.024470 4.959644 3.739682 0.000000 15 S 5.680073 4.392736 2.940470 2.482444 0.000000 16 O 5.358423 4.445982 3.578146 3.686106 1.426079 17 O 7.031243 5.509303 3.554032 2.750507 1.427427 18 H 5.913422 5.549169 4.910449 1.796953 2.940491 19 H 5.558405 3.692518 1.796955 2.190467 2.482438 16 17 18 19 16 O 0.000000 17 O 2.561230 0.000000 18 H 3.578137 3.554050 0.000000 19 H 3.686115 2.750504 3.739682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207506 0.7029776 0.6560927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0030319240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= 0.082135 0.000000 -0.037860 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369954453743E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.45D-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=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.89D-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 0.001044684 0.000969081 0.000637250 2 6 0.001045289 -0.000969634 0.000637082 3 6 -0.000521576 -0.000139548 -0.000491995 4 6 0.000230457 -0.000525396 -0.000003215 5 6 0.000230748 0.000525845 -0.000002878 6 6 -0.000522610 0.000139203 -0.000492507 7 6 -0.003549895 0.002004496 0.002772468 8 6 -0.003551707 -0.002004383 0.002773627 9 1 -0.000018154 -0.000016651 -0.000015616 10 1 -0.000015035 0.000004658 -0.000004502 11 1 -0.000014926 -0.000004588 -0.000004522 12 1 -0.000018201 0.000016666 -0.000015586 13 1 -0.000221715 0.000203300 0.000295082 14 1 0.000363431 0.000212266 -0.000127504 15 16 0.005026883 0.000000912 -0.005393823 16 8 -0.000315860 -0.000000406 -0.001238132 17 8 0.000666433 -0.000000194 0.000507144 18 1 -0.000221394 -0.000203195 0.000294664 19 1 0.000363151 -0.000212433 -0.000127037 ------------------------------------------------------------------- Cartesian Forces: Max 0.005393823 RMS 0.001405969 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 = 0.000004814 at pt 43 Maximum DWI gradient std dev = 0.055014000 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 0.704694 -0.723805 -0.661236 2 6 0 0.704697 0.723806 -0.661238 3 6 0 1.842510 1.412144 -0.081970 4 6 0 2.897386 0.721184 0.425862 5 6 0 2.897383 -0.721193 0.425861 6 6 0 1.842504 -1.412148 -0.081970 7 6 0 -0.467070 -1.395671 -0.986109 8 6 0 -0.467060 1.395677 -0.986116 9 1 0 1.825537 2.501593 -0.081224 10 1 0 3.762015 1.232676 0.847425 11 1 0 3.762012 -1.232688 0.847423 12 1 0 1.825527 -2.501597 -0.081225 13 1 0 -0.584141 -2.445653 -0.741867 14 1 0 -1.114941 1.100675 -1.807497 15 16 0 -1.751037 -0.000003 0.332919 16 8 0 -1.380344 0.000014 1.712302 17 8 0 -3.078200 -0.000004 -0.197250 18 1 0 -0.584127 2.445661 -0.741878 19 1 0 -1.114944 -1.100670 -1.807495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447612 0.000000 3 C 2.488464 1.450509 0.000000 4 C 2.842125 2.447382 1.359442 0.000000 5 C 2.447381 2.842126 2.433470 1.442377 0.000000 6 C 1.450509 2.488464 2.824291 2.433470 1.359442 7 C 1.389235 2.443514 3.746391 4.218329 3.710542 8 C 2.443514 1.389234 2.480295 3.710542 4.218329 9 H 3.463509 2.180189 1.089582 2.139124 3.433997 10 H 3.930787 3.447058 2.140207 1.089460 2.177822 11 H 3.447057 3.930788 3.397557 2.177822 1.089460 12 H 2.180189 3.463510 3.913777 3.433997 2.139124 13 H 2.152291 3.422437 4.605073 4.849070 4.056891 14 H 2.820233 2.183351 3.438163 4.607675 4.940226 15 S 2.746425 2.746430 3.883281 4.704953 4.704951 16 O 3.241139 3.241136 3.949723 4.524819 4.524823 17 O 3.879364 3.879368 5.120629 6.051116 6.051114 18 H 3.422437 2.152290 2.718861 4.056891 4.849071 19 H 2.183350 2.820232 4.247140 4.940225 4.607673 6 7 8 9 10 6 C 0.000000 7 C 2.480296 0.000000 8 C 3.746391 2.791348 0.000000 9 H 3.913777 4.611239 2.701459 0.000000 10 H 3.397556 5.306148 4.612323 2.494491 0.000000 11 H 2.140207 4.612323 5.306149 4.307803 2.465363 12 H 1.089582 2.701460 4.611240 5.003190 4.307803 13 H 2.718861 1.084354 3.850868 5.542404 5.911432 14 H 4.247140 2.706687 1.086941 3.686326 5.554344 15 S 3.883275 2.310042 2.310059 4.384219 5.672562 16 O 3.949729 3.172290 3.172291 4.444357 5.358295 17 O 5.120622 3.064015 3.064031 5.506186 7.028470 18 H 4.605073 3.850867 1.084353 2.499215 4.783949 19 H 3.438161 1.086942 2.706689 4.960115 6.023108 11 12 13 14 15 11 H 0.000000 12 H 2.494491 0.000000 13 H 4.783949 2.499216 0.000000 14 H 6.023109 4.960114 3.740823 0.000000 15 S 5.672560 4.384210 2.915136 2.489475 0.000000 16 O 5.358301 4.444368 3.555021 3.697415 1.428325 17 O 7.028467 5.506176 3.535271 2.767449 1.429140 18 H 5.911433 5.542405 4.891314 1.796189 2.915156 19 H 5.554342 3.686323 1.796189 2.201344 2.489468 16 17 18 19 16 O 0.000000 17 O 2.555211 0.000000 18 H 3.555017 3.535292 0.000000 19 H 3.697420 2.767441 3.740824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360211 0.7046845 0.6575042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2773856826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= -0.000057 0.000000 0.000047 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263474136449E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 0.002109349 0.001977097 0.001448623 2 6 0.002109364 -0.001977188 0.001448678 3 6 -0.001057626 -0.000385701 -0.001120565 4 6 0.000484793 -0.001130185 -0.000036323 5 6 0.000484778 0.001130215 -0.000036289 6 6 -0.001057641 0.000385676 -0.001120515 7 6 -0.008002408 0.004965115 0.006705077 8 6 -0.008002772 -0.004965408 0.006705179 9 1 -0.000045954 -0.000042718 -0.000039225 10 1 -0.000036015 0.000017594 -0.000004040 11 1 -0.000036014 -0.000017591 -0.000004036 12 1 -0.000045957 0.000042717 -0.000039211 13 1 -0.000536813 0.000453780 0.000726322 14 1 0.000714075 0.000392825 -0.000447918 15 16 0.011920694 0.000000934 -0.012772575 16 8 -0.000749656 -0.000000384 -0.002868943 17 8 0.001570660 -0.000000145 0.001177394 18 1 -0.000536854 -0.000453785 0.000726324 19 1 0.000713995 -0.000392849 -0.000447957 ------------------------------------------------------------------- Cartesian Forces: Max 0.012772575 RMS 0.003292656 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 = 0.000005566 at pt 69 Maximum DWI gradient std dev = 0.025448868 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 = 0.48849 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708098 -0.720445 -0.658743 2 6 0 0.708101 0.720446 -0.658745 3 6 0 1.840864 1.411411 -0.083874 4 6 0 2.898146 0.719306 0.425756 5 6 0 2.898144 -0.719314 0.425755 6 6 0 1.840859 -1.411416 -0.083874 7 6 0 -0.480612 -1.386907 -0.974143 8 6 0 -0.480603 1.386913 -0.974151 9 1 0 1.824591 2.500683 -0.082006 10 1 0 3.761259 1.233141 0.847432 11 1 0 3.761256 -1.233153 0.847429 12 1 0 1.824581 -2.500687 -0.082006 13 1 0 -0.595033 -2.436621 -0.726776 14 1 0 -1.102857 1.107457 -1.820769 15 16 0 -1.743272 -0.000002 0.324594 16 8 0 -1.381302 0.000013 1.708622 17 8 0 -3.076159 -0.000004 -0.195741 18 1 0 -0.595021 2.436628 -0.726787 19 1 0 -1.102861 -1.107453 -1.820767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440891 0.000000 3 C 2.481622 1.446051 0.000000 4 C 2.836429 2.443858 1.362563 0.000000 5 C 2.443857 2.836430 2.432602 1.438620 0.000000 6 C 1.446050 2.481622 2.822827 2.432602 1.362563 7 C 1.398813 2.439969 3.743316 4.220409 3.717712 8 C 2.439969 1.398812 2.486444 3.717712 4.220410 9 H 3.457579 2.179087 1.089395 2.140946 3.432014 10 H 3.925157 3.442847 2.141734 1.089404 2.175974 11 H 3.442847 3.925157 3.398374 2.175974 1.089404 12 H 2.179087 3.457579 3.912133 3.432014 2.140946 13 H 2.155931 3.416118 4.599378 4.846701 4.059527 14 H 2.823312 2.186241 3.431427 4.604950 4.938823 15 S 2.737737 2.737742 3.873625 4.697914 4.697913 16 O 3.238683 3.238680 3.948093 4.525130 4.525133 17 O 3.879950 3.879954 5.116809 6.049462 6.049460 18 H 3.416118 2.155931 2.719916 4.059528 4.846702 19 H 2.186240 2.823312 4.245821 4.938822 4.604948 6 7 8 9 10 6 C 0.000000 7 C 2.486444 0.000000 8 C 3.743317 2.773820 0.000000 9 H 3.912133 4.606867 2.711148 0.000000 10 H 3.398374 5.308131 4.619004 2.494234 0.000000 11 H 2.141734 4.619005 5.308132 4.307673 2.466294 12 H 1.089395 2.711149 4.606868 5.001370 4.307673 13 H 2.719916 1.084520 3.833237 5.535999 5.909532 14 H 4.245820 2.706624 1.087225 3.678903 5.549299 15 S 3.873619 2.281345 2.281361 4.375888 5.665145 16 O 3.948099 3.151510 3.151511 4.442684 5.358002 17 O 5.116802 3.044056 3.044072 5.503065 7.025606 18 H 4.599379 3.833236 1.084519 2.504868 4.785783 19 H 3.431425 1.087226 2.706626 4.961039 6.021406 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 4.785782 2.504869 0.000000 14 H 6.021406 4.961038 3.743687 0.000000 15 S 5.665143 4.375880 2.891530 2.497835 0.000000 16 O 5.358008 4.442695 3.533634 3.709523 1.430578 17 O 7.025603 5.503055 3.517824 2.785876 1.430852 18 H 5.909534 5.536000 4.873249 1.794823 2.891548 19 H 5.549297 3.678900 1.794824 2.214910 2.497829 16 17 18 19 16 O 0.000000 17 O 2.549341 0.000000 18 H 3.533630 3.517845 0.000000 19 H 3.709527 2.785868 3.743688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511422 0.7063181 0.6588693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5417396792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607593137886E-03 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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 0.003435444 0.003029548 0.002539660 2 6 0.003435420 -0.003029636 0.002539700 3 6 -0.001729139 -0.000671603 -0.001965120 4 6 0.000843251 -0.001955723 -0.000063553 5 6 0.000843247 0.001955737 -0.000063521 6 6 -0.001729126 0.000671587 -0.001965065 7 6 -0.013399285 0.008530464 0.011347702 8 6 -0.013399526 -0.008530700 0.011347781 9 1 -0.000077740 -0.000073221 -0.000057513 10 1 -0.000066554 0.000036130 0.000006939 11 1 -0.000066556 -0.000036127 0.000006947 12 1 -0.000077739 0.000073219 -0.000057498 13 1 -0.000859801 0.000735809 0.001165787 14 1 0.001154201 0.000664816 -0.000858868 15 16 0.019858412 0.000000965 -0.021302834 16 8 -0.001179897 -0.000000427 -0.004805974 17 8 0.002721065 -0.000000140 0.001878452 18 1 -0.000859857 -0.000735840 0.001165812 19 1 0.001154179 -0.000664858 -0.000858835 ------------------------------------------------------------------- Cartesian Forces: Max 0.021302834 RMS 0.005516566 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 = 0.000003318 at pt 70 Maximum DWI gradient std dev = 0.010984241 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711633 -0.717339 -0.656049 2 6 0 0.711636 0.717339 -0.656051 3 6 0 1.839119 1.410715 -0.085929 4 6 0 2.899013 0.717265 0.425677 5 6 0 2.899011 -0.717274 0.425676 6 6 0 1.839113 -1.410719 -0.085928 7 6 0 -0.494371 -1.378104 -0.962282 8 6 0 -0.494362 1.378110 -0.962289 9 1 0 1.823687 2.499808 -0.082653 10 1 0 3.760421 1.233638 0.847586 11 1 0 3.760417 -1.233650 0.847583 12 1 0 1.823678 -2.499812 -0.082653 13 1 0 -0.605365 -2.427876 -0.712669 14 1 0 -1.090047 1.115182 -1.833492 15 16 0 -1.735617 -0.000002 0.316373 16 8 0 -1.382174 0.000013 1.704896 17 8 0 -3.074022 -0.000004 -0.194332 18 1 0 -0.605353 2.427882 -0.712679 19 1 0 -1.090050 -1.115178 -1.833490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434678 0.000000 3 C 2.474848 1.441189 0.000000 4 C 2.830698 2.440236 1.366012 0.000000 5 C 2.440236 2.830699 2.431757 1.434539 0.000000 6 C 1.441188 2.474848 2.821433 2.431757 1.366012 7 C 1.408842 2.437029 3.740411 4.222802 3.725341 8 C 2.437029 1.408841 2.492831 3.725340 4.222802 9 H 3.451881 2.177760 1.089208 2.142938 3.429918 10 H 3.919482 3.438397 2.143410 1.089345 2.173958 11 H 3.438397 3.919482 3.399338 2.173958 1.089345 12 H 2.177760 3.451882 3.910559 3.429917 2.142938 13 H 2.159543 3.410290 4.593809 4.844420 4.062344 14 H 2.826757 2.188769 3.423642 4.601606 4.937035 15 S 2.729324 2.729328 3.864027 4.691078 4.691076 16 O 3.236153 3.236150 3.946373 4.525419 4.525422 17 O 3.880584 3.880589 5.112810 6.047812 6.047810 18 H 3.410289 2.159542 2.720825 4.062345 4.844422 19 H 2.188768 2.826757 4.244306 4.937034 4.601605 6 7 8 9 10 6 C 0.000000 7 C 2.492831 0.000000 8 C 3.740412 2.756213 0.000000 9 H 3.910559 4.602754 2.721272 0.000000 10 H 3.399337 5.310374 4.625981 2.493886 0.000000 11 H 2.143410 4.625981 5.310374 4.307548 2.467288 12 H 1.089208 2.721273 4.602755 4.999621 4.307548 13 H 2.720824 1.084734 3.815777 5.529854 5.907721 14 H 4.244305 2.707454 1.087642 3.670487 5.543397 15 S 3.864021 2.252734 2.252750 4.367713 5.657781 16 O 3.946379 3.130693 3.130693 4.440930 5.357527 17 O 5.112803 3.023823 3.023838 5.499917 7.022611 18 H 4.593809 3.815776 1.084733 2.510447 4.787549 19 H 3.423640 1.087643 2.707456 4.962200 6.019317 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 4.787548 2.510447 0.000000 14 H 6.019317 4.962198 3.747588 0.000000 15 S 5.657779 4.367705 2.868966 2.506455 0.000000 16 O 5.357532 4.440939 3.513218 3.721442 1.432801 17 O 7.022608 5.499907 3.501071 2.804753 1.432531 18 H 5.907723 5.529855 4.855758 1.792856 2.868984 19 H 5.543395 3.670484 1.792856 2.230360 2.506448 16 17 18 19 16 O 0.000000 17 O 2.543505 0.000000 18 H 3.513214 3.501091 0.000000 19 H 3.721446 2.804745 3.747589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662632 0.7079229 0.6602050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8034996287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246796486584E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-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 0.004655718 0.003723816 0.003773690 2 6 0.004655700 -0.003723912 0.003773727 3 6 -0.002409326 -0.000908611 -0.002887097 4 6 0.001250360 -0.002831915 -0.000104966 5 6 0.001250362 0.002831926 -0.000104932 6 6 -0.002409302 0.000908588 -0.002887042 7 6 -0.018860148 0.012197596 0.016059044 8 6 -0.018860397 -0.012197825 0.016059084 9 1 -0.000104459 -0.000098916 -0.000068624 10 1 -0.000101045 0.000058340 0.000024742 11 1 -0.000101046 -0.000058338 0.000024751 12 1 -0.000104458 0.000098915 -0.000068608 13 1 -0.001175632 0.001012273 0.001579087 14 1 0.001601589 0.000977054 -0.001203604 15 16 0.027745050 0.000001035 -0.029889161 16 8 -0.001502376 -0.000000478 -0.006938466 17 8 0.004043544 -0.000000141 0.002482801 18 1 -0.001175700 -0.001012308 0.001579127 19 1 0.001601564 -0.000977099 -0.001203553 ------------------------------------------------------------------- Cartesian Forces: Max 0.029889161 RMS 0.007756539 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 = 0.000002986 at pt 13 Maximum DWI gradient std dev = 0.007488053 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 = 0.97703 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715012 -0.714705 -0.653194 2 6 0 0.715016 0.714705 -0.653195 3 6 0 1.837361 1.410071 -0.088079 4 6 0 2.899943 0.715168 0.425585 5 6 0 2.899941 -0.715176 0.425584 6 6 0 1.837356 -1.410075 -0.088079 7 6 0 -0.508166 -1.369161 -0.950383 8 6 0 -0.508158 1.369167 -0.950391 9 1 0 1.822845 2.498995 -0.083202 10 1 0 3.759521 1.234179 0.847846 11 1 0 3.759518 -1.234191 0.847844 12 1 0 1.822835 -2.499000 -0.083202 13 1 0 -0.615553 -2.419195 -0.698992 14 1 0 -1.077008 1.123494 -1.845035 15 16 0 -1.728002 -0.000002 0.308149 16 8 0 -1.382950 0.000013 1.701011 17 8 0 -3.071735 -0.000004 -0.193013 18 1 0 -0.615541 2.419201 -0.699001 19 1 0 -1.077012 -1.123491 -1.845033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429410 0.000000 3 C 2.468541 1.436158 0.000000 4 C 2.825282 2.436734 1.369606 0.000000 5 C 2.436734 2.825283 2.430967 1.430344 0.000000 6 C 1.436158 2.468541 2.820146 2.430967 1.369606 7 C 1.418732 2.434542 3.737539 4.225272 3.733119 8 C 2.434542 1.418731 2.499343 3.733118 4.225272 9 H 3.446745 2.176206 1.089032 2.145005 3.427812 10 H 3.914116 3.433947 2.145133 1.089290 2.171905 11 H 3.433947 3.914117 3.400406 2.171905 1.089290 12 H 2.176205 3.446746 3.909101 3.427812 2.145005 13 H 2.162820 3.404973 4.588385 4.842273 4.065347 14 H 2.830335 2.190648 3.415050 4.597671 4.934829 15 S 2.720901 2.720905 3.854493 4.684350 4.684349 16 O 3.233350 3.233347 3.944555 4.525631 4.525634 17 O 3.880982 3.880987 5.108674 6.046079 6.046077 18 H 3.404973 2.162819 2.721819 4.065348 4.842275 19 H 2.190647 2.830336 4.242569 4.934829 4.597670 6 7 8 9 10 6 C 0.000000 7 C 2.499343 0.000000 8 C 3.737539 2.738328 0.000000 9 H 3.909101 4.598723 2.731685 0.000000 10 H 3.400406 5.312642 4.633030 2.493457 0.000000 11 H 2.145133 4.633030 5.312643 4.307462 2.468370 12 H 1.089032 2.731686 4.598723 4.997995 4.307462 13 H 2.721819 1.085035 3.798213 5.523910 5.906024 14 H 4.242568 2.708748 1.088271 3.661312 5.536775 15 S 3.854488 2.224073 2.224088 4.359663 5.650433 16 O 3.944561 3.109626 3.109627 4.439083 5.356872 17 O 5.108667 3.003346 3.003361 5.496724 7.019449 18 H 4.588386 3.798212 1.085035 2.516208 4.789382 19 H 3.415048 1.088272 2.708749 4.963428 6.016831 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 4.789381 2.516208 0.000000 14 H 6.016831 4.963427 3.751933 0.000000 15 S 5.650431 4.359655 2.846818 2.514407 0.000000 16 O 5.356877 4.439092 3.493061 3.732326 1.434965 17 O 7.019446 5.496713 3.484442 2.823183 1.434148 18 H 5.906026 5.523911 4.838397 1.790308 2.846834 19 H 5.536773 3.661309 1.790308 2.246985 2.514400 16 17 18 19 16 O 0.000000 17 O 2.537582 0.000000 18 H 3.493058 3.484461 0.000000 19 H 3.732330 2.823174 3.751934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815403 0.7095414 0.6615277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0694680039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651810386410E-02 A.U. after 17 cycles NFock= 16 Conv=0.75D-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=5.62D-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 0.005338434 0.003809914 0.004955097 2 6 0.005338429 -0.003810012 0.004955119 3 6 -0.002924776 -0.001034139 -0.003703849 4 6 0.001613960 -0.003530522 -0.000191247 5 6 0.001613969 0.003530526 -0.000191213 6 6 -0.002924746 0.001034116 -0.003703788 7 6 -0.023433210 0.015510453 0.020259085 8 6 -0.023433509 -0.015510704 0.020259127 9 1 -0.000119191 -0.000112756 -0.000074239 10 1 -0.000132648 0.000081153 0.000043232 11 1 -0.000132653 -0.000081149 0.000043242 12 1 -0.000119189 0.000112753 -0.000074222 13 1 -0.001470889 0.001259889 0.001947418 14 1 0.001951535 0.001255767 -0.001365023 15 16 0.034584615 0.000001093 -0.037532407 16 8 -0.001651296 -0.000000513 -0.009114959 17 8 0.005420631 -0.000000131 0.002906124 18 1 -0.001470963 -0.001259931 0.001947461 19 1 0.001951497 -0.001255808 -0.001364960 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532407 RMS 0.009706583 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 = 0.000005115 at pt 27 Maximum DWI gradient std dev = 0.005918404 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 = 1.22132 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718030 -0.712629 -0.650201 2 6 0 0.718033 0.712630 -0.650203 3 6 0 1.835665 1.409501 -0.090274 4 6 0 2.900899 0.713104 0.425447 5 6 0 2.900896 -0.713113 0.425446 6 6 0 1.835659 -1.409505 -0.090274 7 6 0 -0.521857 -1.360030 -0.938356 8 6 0 -0.521849 1.360035 -0.938364 9 1 0 1.822086 2.498269 -0.083689 10 1 0 3.758584 1.234769 0.848172 11 1 0 3.758580 -1.234781 0.848169 12 1 0 1.822077 -2.498273 -0.083689 13 1 0 -0.625895 -2.410433 -0.685334 14 1 0 -1.064193 1.132090 -1.854934 15 16 0 -1.720384 -0.000002 0.299848 16 8 0 -1.383623 0.000012 1.696879 17 8 0 -3.069264 -0.000004 -0.191779 18 1 0 -0.625884 2.410439 -0.685343 19 1 0 -1.064197 -1.132087 -1.854931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425259 0.000000 3 C 2.462937 1.431170 0.000000 4 C 2.820399 2.433500 1.373193 0.000000 5 C 2.433500 2.820400 2.430262 1.426217 0.000000 6 C 1.431170 2.462938 2.819005 2.430262 1.373193 7 C 1.428104 2.432340 3.734628 4.227659 3.740815 8 C 2.432340 1.428103 2.505907 3.740815 4.227659 9 H 3.442346 2.174484 1.088873 2.147061 3.425788 10 H 3.909277 3.429680 2.146819 1.089245 2.169923 11 H 3.429679 3.909278 3.401544 2.169923 1.089245 12 H 2.174483 3.442346 3.907803 3.425788 2.147061 13 H 2.165619 3.400132 4.583150 4.840309 4.068536 14 H 2.833848 2.191724 3.405900 4.593217 4.932225 15 S 2.712249 2.712253 3.845045 4.677664 4.677663 16 O 3.230107 3.230105 3.942637 4.525723 4.525726 17 O 3.880925 3.880930 5.104442 6.044198 6.044196 18 H 3.400132 2.165619 2.723088 4.068537 4.840311 19 H 2.191724 2.833848 4.240623 4.932225 4.593215 6 7 8 9 10 6 C 0.000000 7 C 2.505908 0.000000 8 C 3.734629 2.720065 0.000000 9 H 3.907803 4.594670 2.742276 0.000000 10 H 3.401544 5.314775 4.639989 2.492954 0.000000 11 H 2.146819 4.639990 5.314776 4.307439 2.469550 12 H 1.088873 2.742276 4.594671 4.996543 4.307439 13 H 2.723087 1.085445 3.780381 5.518147 5.904472 14 H 4.240622 2.710149 1.089127 3.651625 5.529602 15 S 3.845040 2.195288 2.195303 4.351729 5.643084 16 O 3.942643 3.088174 3.088175 4.437148 5.356045 17 O 5.104435 2.982671 2.982686 5.493483 7.016100 18 H 4.583151 3.780379 1.085445 2.522352 4.791391 19 H 3.405898 1.089128 2.710150 4.964617 6.013983 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 4.791390 2.522352 0.000000 14 H 6.013983 4.964615 3.756267 0.000000 15 S 5.643083 4.351722 2.824653 2.520973 0.000000 16 O 5.356051 4.437157 3.472655 3.741526 1.437047 17 O 7.016097 5.493473 3.467537 2.840428 1.435679 18 H 5.904474 5.518147 4.820871 1.787242 2.824668 19 H 5.529600 3.651621 1.787242 2.264177 2.520966 16 17 18 19 16 O 0.000000 17 O 2.531485 0.000000 18 H 3.472651 3.467556 0.000000 19 H 3.741529 2.840419 3.756267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970926 0.7112042 0.6628491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3445544954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113567832771E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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=4.31D-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=9.44D-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 0.005336846 0.003363448 0.005968077 2 6 0.005336853 -0.003363549 0.005968090 3 6 -0.003193861 -0.001030033 -0.004306770 4 6 0.001875600 -0.003932689 -0.000337144 5 6 0.001875609 0.003932694 -0.000337112 6 6 -0.003193826 0.001030002 -0.004306707 7 6 -0.026663204 0.018197490 0.023650938 8 6 -0.026663568 -0.018197780 0.023650998 9 1 -0.000120056 -0.000113033 -0.000077625 10 1 -0.000156622 0.000101722 0.000057238 11 1 -0.000156623 -0.000101719 0.000057248 12 1 -0.000120054 0.000113031 -0.000077607 13 1 -0.001733420 0.001465605 0.002262942 14 1 0.002147197 0.001457165 -0.001319457 15 16 0.039886537 0.000001168 -0.043716914 16 8 -0.001614272 -0.000000544 -0.011204066 17 8 0.006743216 -0.000000121 0.003124259 18 1 -0.001733503 -0.001465649 0.002262995 19 1 0.002147151 -0.001457205 -0.001319383 ------------------------------------------------------------------- Cartesian Forces: Max 0.043716914 RMS 0.011219243 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 = 0.004698383 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 = 1.46560 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720571 -0.711097 -0.647079 2 6 0 0.720574 0.711098 -0.647081 3 6 0 1.834073 1.409021 -0.092475 4 6 0 2.901854 0.711137 0.425239 5 6 0 2.901852 -0.711145 0.425239 6 6 0 1.834067 -1.409025 -0.092475 7 6 0 -0.535347 -1.350714 -0.926155 8 6 0 -0.535339 1.350720 -0.926163 9 1 0 1.821433 2.497650 -0.084147 10 1 0 3.757632 1.235403 0.848523 11 1 0 3.757628 -1.235414 0.848521 12 1 0 1.821423 -2.497654 -0.084147 13 1 0 -0.636557 -2.401520 -0.671440 14 1 0 -1.051974 1.140745 -1.862911 15 16 0 -1.712743 -0.000001 0.291431 16 8 0 -1.384181 0.000012 1.692446 17 8 0 -3.066588 -0.000004 -0.190631 18 1 0 -0.636546 2.401526 -0.671449 19 1 0 -1.051978 -1.140742 -1.862908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422195 0.000000 3 C 2.458124 1.426382 0.000000 4 C 2.816134 2.430608 1.376672 0.000000 5 C 2.430607 2.816135 2.429667 1.422282 0.000000 6 C 1.426381 2.458124 2.818046 2.429667 1.376672 7 C 1.436775 2.430286 3.731664 4.229876 3.748286 8 C 2.430285 1.436774 2.512478 3.748286 4.229876 9 H 3.438727 2.172684 1.088734 2.149049 3.423908 10 H 3.905052 3.425704 2.148418 1.089210 2.168081 11 H 3.425704 3.905052 3.402730 2.168081 1.089210 12 H 2.172683 3.438728 3.906704 3.423907 2.149049 13 H 2.167929 3.395701 4.578147 4.838563 4.071905 14 H 2.837161 2.191978 3.396422 4.588350 4.929287 15 S 2.703234 2.703238 3.835705 4.670988 4.670986 16 O 3.226303 3.226301 3.940609 4.525661 4.525664 17 O 3.880280 3.880285 5.100144 6.042129 6.042127 18 H 3.395700 2.167929 2.724745 4.071906 4.838564 19 H 2.191977 2.837161 4.238516 4.929286 4.588348 6 7 8 9 10 6 C 0.000000 7 C 2.512479 0.000000 8 C 3.731664 2.701434 0.000000 9 H 3.906704 4.590566 2.752964 0.000000 10 H 3.402730 5.316686 4.646763 2.492390 0.000000 11 H 2.148418 4.646763 5.316687 4.307492 2.470817 12 H 1.088734 2.752965 4.590566 4.995303 4.307492 13 H 2.724744 1.085963 3.762238 5.512576 5.903083 14 H 4.238515 2.711417 1.090183 3.641656 5.522060 15 S 3.835700 2.166380 2.166394 4.343929 5.635741 16 O 3.940615 3.066276 3.066277 4.435136 5.355057 17 O 5.100138 2.961857 2.961872 5.490206 7.012564 18 H 4.578148 3.762236 1.085963 2.528997 4.793637 19 H 3.396420 1.090184 2.711418 4.965720 6.010846 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 H 4.793636 2.528996 0.000000 14 H 6.010846 4.965718 3.760294 0.000000 15 S 5.635739 4.343922 2.802247 2.525690 0.000000 16 O 5.355062 4.435145 3.451703 3.748626 1.439025 17 O 7.012561 5.490196 3.450147 2.855959 1.437109 18 H 5.903085 5.512576 4.803046 1.783741 2.802262 19 H 5.522058 3.641653 1.783741 2.281487 2.525683 16 17 18 19 16 O 0.000000 17 O 2.525168 0.000000 18 H 3.451699 3.450165 0.000000 19 H 3.748628 2.855949 3.760295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129885 0.7129288 0.6641750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6315645244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167654050124E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=3.11D-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 0.004759358 0.002624883 0.006791126 2 6 0.004759371 -0.002624977 0.006791131 3 6 -0.003234433 -0.000913115 -0.004675947 4 6 0.002022463 -0.004040516 -0.000539772 5 6 0.002022481 0.004040513 -0.000539735 6 6 -0.003234393 0.000913088 -0.004675875 7 6 -0.028553616 0.020155600 0.026180313 8 6 -0.028554055 -0.020155945 0.026180418 9 1 -0.000109126 -0.000101935 -0.000081744 10 1 -0.000171445 0.000118025 0.000063798 11 1 -0.000171450 -0.000118020 0.000063806 12 1 -0.000109124 0.000101928 -0.000081726 13 1 -0.001953367 0.001622583 0.002524386 14 1 0.002184230 0.001573424 -0.001109690 15 16 0.043587585 0.000001207 -0.048336544 16 8 -0.001409285 -0.000000554 -0.013114996 17 8 0.007934086 -0.000000098 0.003146233 18 1 -0.001953455 -0.001622634 0.002524436 19 1 0.002184175 -0.001573455 -0.001109618 ------------------------------------------------------------------- Cartesian Forces: Max 0.048336544 RMS 0.012282437 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 = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791586 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70987 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722582 -0.710040 -0.643822 2 6 0 0.722585 0.710040 -0.643824 3 6 0 1.832607 1.408644 -0.094655 4 6 0 2.902791 0.709304 0.424941 5 6 0 2.902789 -0.709312 0.424941 6 6 0 1.832601 -1.408648 -0.094655 7 6 0 -0.548573 -1.341257 -0.913765 8 6 0 -0.548565 1.341262 -0.913773 9 1 0 1.820899 2.497150 -0.084606 10 1 0 3.756684 1.236070 0.848865 11 1 0 3.756681 -1.236082 0.848863 12 1 0 1.820890 -2.497154 -0.084606 13 1 0 -0.647605 -2.392447 -0.657155 14 1 0 -1.040641 1.149309 -1.868845 15 16 0 -1.705081 -0.000001 0.282886 16 8 0 -1.384608 0.000012 1.687677 17 8 0 -3.063704 -0.000004 -0.189579 18 1 0 -0.647595 2.392452 -0.657164 19 1 0 -1.040646 -1.149306 -1.868840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420081 0.000000 3 C 2.454091 1.421894 0.000000 4 C 2.812491 2.428077 1.379983 0.000000 5 C 2.428077 2.812491 2.429199 1.418615 0.000000 6 C 1.421893 2.454091 2.817292 2.429199 1.379983 7 C 1.444693 2.428277 3.728661 4.231885 3.755448 8 C 2.428277 1.444692 2.519022 3.755447 4.231885 9 H 3.435854 2.170893 1.088615 2.150935 3.422210 10 H 3.901441 3.422073 2.149904 1.089187 2.166417 11 H 3.422073 3.901441 3.403948 2.166417 1.089187 12 H 2.170893 3.435854 3.905828 3.422210 2.150935 13 H 2.169812 3.391611 4.573418 4.837055 4.075435 14 H 2.840214 2.191484 3.386821 4.583200 4.926111 15 S 2.693787 2.693792 3.826494 4.664310 4.664308 16 O 3.221849 3.221847 3.938454 4.525416 4.525419 17 O 3.878975 3.878980 5.095799 6.039853 6.039850 18 H 3.391610 2.169811 2.726847 4.075437 4.837057 19 H 2.191483 2.840215 4.236322 4.926110 4.583198 6 7 8 9 10 6 C 0.000000 7 C 2.519022 0.000000 8 C 3.728661 2.682519 0.000000 9 H 3.905828 4.586422 2.763685 0.000000 10 H 3.403948 5.318338 4.653292 2.491777 0.000000 11 H 2.149904 4.653292 5.318339 4.307625 2.472152 12 H 1.088615 2.763685 4.586422 4.994304 4.307625 13 H 2.726846 1.086580 3.743827 5.507221 5.901864 14 H 4.236321 2.712421 1.091397 3.631611 5.514328 15 S 3.826489 2.137394 2.137407 4.336283 5.628418 16 O 3.938460 3.043922 3.043922 4.433053 5.353908 17 O 5.095792 2.940968 2.940983 5.486907 7.008848 18 H 4.573418 3.743826 1.086580 2.536188 4.796146 19 H 3.386819 1.091398 2.712421 4.966747 6.007522 11 12 13 14 15 11 H 0.000000 12 H 2.491777 0.000000 13 H 4.796145 2.536187 0.000000 14 H 6.007522 4.966745 3.763868 0.000000 15 S 5.628416 4.336276 2.779519 2.528308 0.000000 16 O 5.353913 4.433062 3.430054 3.753404 1.440882 17 O 7.008845 5.486896 3.432192 2.869432 1.438429 18 H 5.901866 5.507221 4.784899 1.779904 2.779533 19 H 5.514326 3.631607 1.779904 2.298616 2.528300 16 17 18 19 16 O 0.000000 17 O 2.518621 0.000000 18 H 3.430049 3.432210 0.000000 19 H 3.753406 2.869422 3.763868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292597 0.7147245 0.6655072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9318335185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225413270873E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=6.43D-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=6.52D-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 0.003806358 0.001819617 0.007449562 2 6 0.003806369 -0.001819713 0.007449561 3 6 -0.003109227 -0.000715872 -0.004839406 4 6 0.002066133 -0.003914963 -0.000788143 5 6 0.002066149 0.003914961 -0.000788107 6 6 -0.003109186 0.000715840 -0.004839330 7 6 -0.029308283 0.021373321 0.027904566 8 6 -0.029308800 -0.021373729 0.027904723 9 1 -0.000090156 -0.000083026 -0.000088632 10 1 -0.000177267 0.000129059 0.000061806 11 1 -0.000177270 -0.000129055 0.000061816 12 1 -0.000090154 0.000083022 -0.000088613 13 1 -0.002123513 0.001728518 0.002733160 14 1 0.002087686 0.001617160 -0.000798422 15 16 0.045815245 0.000001256 -0.051470345 16 8 -0.001062704 -0.000000559 -0.014788691 17 8 0.008944594 -0.000000076 0.002989637 18 1 -0.002123603 -0.001728570 0.002733213 19 1 0.002087629 -0.001617190 -0.000798352 ------------------------------------------------------------------- Cartesian Forces: Max 0.051470345 RMS 0.012940835 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 = 0.003170512 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95415 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724051 -0.709372 -0.640412 2 6 0 0.724054 0.709373 -0.640414 3 6 0 1.831271 1.408378 -0.096798 4 6 0 2.903698 0.707626 0.424535 5 6 0 2.903695 -0.707634 0.424534 6 6 0 1.831265 -1.408382 -0.096798 7 6 0 -0.561493 -1.331720 -0.901183 8 6 0 -0.561485 1.331725 -0.901190 9 1 0 1.820492 2.496776 -0.085097 10 1 0 3.755758 1.236760 0.849163 11 1 0 3.755755 -1.236771 0.849161 12 1 0 1.820483 -2.496780 -0.085097 13 1 0 -0.659048 -2.383237 -0.642374 14 1 0 -1.030405 1.157703 -1.872728 15 16 0 -1.697410 -0.000001 0.274212 16 8 0 -1.384887 0.000012 1.682554 17 8 0 -3.060612 -0.000004 -0.188639 18 1 0 -0.659038 2.383242 -0.642382 19 1 0 -1.030410 -1.157700 -1.872724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418745 0.000000 3 C 2.450779 1.417765 0.000000 4 C 2.809423 2.425895 1.383091 0.000000 5 C 2.425895 2.809424 2.428866 1.415260 0.000000 6 C 1.417764 2.450780 2.816760 2.428866 1.383091 7 C 1.451874 2.426250 3.725653 4.233675 3.762251 8 C 2.426249 1.451873 2.525510 3.762251 4.233675 9 H 3.433649 2.169185 1.088514 2.152700 3.420716 10 H 3.898399 3.418802 2.151267 1.089173 2.164946 11 H 3.418802 3.898400 3.405186 2.164946 1.089173 12 H 2.169185 3.433649 3.905191 3.420716 2.152700 13 H 2.171356 3.387803 4.568992 4.835792 4.079103 14 H 2.843007 2.190371 3.377271 4.577899 4.922809 15 S 2.683881 2.683885 3.817429 4.657630 4.657629 16 O 3.216677 3.216675 3.936147 4.524962 4.524965 17 O 3.876980 3.876985 5.091414 6.037360 6.037358 18 H 3.387802 2.171356 2.729407 4.079104 4.835794 19 H 2.190370 2.843007 4.234134 4.922809 4.577897 6 7 8 9 10 6 C 0.000000 7 C 2.525510 0.000000 8 C 3.725653 2.663445 0.000000 9 H 3.905191 4.582273 2.774377 0.000000 10 H 3.405186 5.319723 4.659543 2.491132 0.000000 11 H 2.151267 4.659543 5.319724 4.307836 2.473531 12 H 1.088514 2.774377 4.582273 4.993556 4.307836 13 H 2.729406 1.087284 3.725245 5.502109 5.900811 14 H 4.234133 2.713117 1.092729 3.621652 5.506569 15 S 3.817425 2.108397 2.108410 4.328814 5.621137 16 O 3.936152 3.021122 3.021123 4.430900 5.352599 17 O 5.091407 2.920066 2.920081 5.483595 7.004965 18 H 4.568992 3.725243 1.087284 2.543920 4.798912 19 H 3.377268 1.092730 2.713118 4.967741 6.004125 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 4.798911 2.543919 0.000000 14 H 6.004125 4.967739 3.766953 0.000000 15 S 5.621136 4.328807 2.756472 2.528740 0.000000 16 O 5.352604 4.430909 3.407639 3.755787 1.442600 17 O 7.004961 5.483585 3.413676 2.880657 1.439637 18 H 5.900813 5.502109 4.766479 1.775841 2.756485 19 H 5.506567 3.621648 1.775841 2.315403 2.528733 16 17 18 19 16 O 0.000000 17 O 2.511856 0.000000 18 H 3.407634 3.413694 0.000000 19 H 3.755788 2.880646 3.766952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459135 0.7165963 0.6668454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2457728201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285117190339E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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=9.43D-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 0.002664765 0.001090284 0.007977886 2 6 0.002664766 -0.001090382 0.007977886 3 6 -0.002884344 -0.000472742 -0.004838743 4 6 0.002025574 -0.003628300 -0.001069879 5 6 0.002025591 0.003628298 -0.001069840 6 6 -0.002884300 0.000472707 -0.004838662 7 6 -0.029158549 0.021878885 0.028908095 8 6 -0.029159139 -0.021879359 0.028908312 9 1 -0.000066963 -0.000059761 -0.000099433 10 1 -0.000175226 0.000134482 0.000051053 11 1 -0.000175229 -0.000134478 0.000051064 12 1 -0.000066961 0.000059757 -0.000099414 13 1 -0.002239478 0.001783742 0.002891789 14 1 0.001892716 0.001608161 -0.000442257 15 16 0.046738606 0.000001296 -0.053243969 16 8 -0.000600261 -0.000000553 -0.016185214 17 8 0.009745340 -0.000000052 0.002671679 18 1 -0.002239570 -0.001783797 0.002891842 19 1 0.001892662 -0.001608189 -0.000442196 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243969 RMS 0.013247761 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670282 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19843 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724986 -0.709008 -0.636824 2 6 0 0.724989 0.709008 -0.636826 3 6 0 1.830058 1.408225 -0.098893 4 6 0 2.904563 0.706113 0.424004 5 6 0 2.904561 -0.706121 0.424003 6 6 0 1.830052 -1.408230 -0.098893 7 6 0 -0.574080 -1.322182 -0.888409 8 6 0 -0.574072 1.322187 -0.888417 9 1 0 1.820211 2.496530 -0.085652 10 1 0 3.754868 1.237458 0.849380 11 1 0 3.754864 -1.237469 0.849378 12 1 0 1.820202 -2.496534 -0.085652 13 1 0 -0.670857 -2.373937 -0.627014 14 1 0 -1.021405 1.165907 -1.874632 15 16 0 -1.689744 -0.000001 0.265420 16 8 0 -1.384996 0.000012 1.677063 17 8 0 -3.057319 -0.000004 -0.187835 18 1 0 -0.670848 2.373942 -0.627022 19 1 0 -1.021410 -1.165905 -1.874627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448107 1.414020 0.000000 4 C 2.806863 2.424028 1.385982 0.000000 5 C 2.424028 2.806864 2.428670 1.412234 0.000000 6 C 1.414020 2.448108 2.816455 2.428670 1.385982 7 C 1.458372 2.424172 3.722679 4.235253 3.768674 8 C 2.424171 1.458371 2.531915 3.768674 4.235253 9 H 3.432023 2.167611 1.088429 2.154335 3.419435 10 H 3.895859 3.415879 2.152505 1.089169 2.163670 11 H 3.415879 3.895859 3.406435 2.163670 1.089169 12 H 2.167611 3.432023 3.904794 3.419435 2.154335 13 H 2.172662 3.384233 4.564892 4.834767 4.082874 14 H 2.845585 2.188792 3.367908 4.572566 4.919494 15 S 2.673511 2.673515 3.808521 4.650958 4.650956 16 O 3.210733 3.210731 3.933657 4.524274 4.524277 17 O 3.874289 3.874293 5.086991 6.034649 6.034647 18 H 3.384232 2.172662 2.732408 4.082875 4.834769 19 H 2.188791 2.845586 4.232049 4.919494 4.572565 6 7 8 9 10 6 C 0.000000 7 C 2.531915 0.000000 8 C 3.722679 2.644369 0.000000 9 H 3.904794 4.578166 2.784979 0.000000 10 H 3.406435 5.320851 4.665494 2.490470 0.000000 11 H 2.152505 4.665494 5.320851 4.308122 2.474927 12 H 1.088429 2.784979 4.578166 4.993063 4.308121 13 H 2.732407 1.088063 3.706619 5.497266 5.899911 14 H 4.232048 2.713544 1.094143 3.611895 5.498921 15 S 3.808517 2.079469 2.079482 4.321540 5.613921 16 O 3.933662 2.997903 2.997904 4.428670 5.351124 17 O 5.086984 2.899213 2.899227 5.480276 7.000930 18 H 4.564892 3.706618 1.088063 2.552153 4.801907 19 H 3.367906 1.094144 2.713544 4.968769 6.000766 11 12 13 14 15 11 H 0.000000 12 H 2.490470 0.000000 13 H 4.801905 2.552151 0.000000 14 H 6.000766 4.968767 3.769606 0.000000 15 S 5.613920 4.321533 2.733156 2.527022 0.000000 16 O 5.351129 4.428678 3.384434 3.755801 1.444162 17 O 7.000927 5.480266 3.394648 2.889564 1.440730 18 H 5.899913 5.497266 4.747878 1.771657 2.733168 19 H 5.498919 3.611891 1.771656 2.331812 2.527015 16 17 18 19 16 O 0.000000 17 O 2.504897 0.000000 18 H 3.384429 3.394665 0.000000 19 H 3.755803 2.889553 3.769605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629413 0.7185465 0.6681880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5732308267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345311372314E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-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=2.03D-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=8.65D-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 0.001474113 0.000501945 0.008403828 2 6 0.001474099 -0.000502048 0.008403821 3 6 -0.002612342 -0.000213426 -0.004712812 4 6 0.001919343 -0.003243474 -0.001373819 5 6 0.001919352 0.003243478 -0.001373779 6 6 -0.002612288 0.000213381 -0.004712731 7 6 -0.028298460 0.021714336 0.029268326 8 6 -0.028299121 -0.021714876 0.029268611 9 1 -0.000042720 -0.000034979 -0.000114581 10 1 -0.000166667 0.000134458 0.000031735 11 1 -0.000166667 -0.000134454 0.000031748 12 1 -0.000042718 0.000034977 -0.000114562 13 1 -0.002299347 0.001790100 0.003003231 14 1 0.001634472 0.001566331 -0.000084071 15 16 0.046510387 0.000001338 -0.053776741 16 8 -0.000045212 -0.000000542 -0.017275380 17 8 0.010318793 -0.000000028 0.002207910 18 1 -0.002299439 -0.001790155 0.003003285 19 1 0.001634423 -0.001566361 -0.000084019 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776741 RMS 0.013248488 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 = 0.002284169 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44270 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725408 -0.708871 -0.633023 2 6 0 0.725411 0.708871 -0.633025 3 6 0 1.828955 1.408185 -0.100937 4 6 0 2.905381 0.704765 0.423328 5 6 0 2.905379 -0.704774 0.423327 6 6 0 1.828950 -1.408189 -0.100936 7 6 0 -0.586317 -1.312731 -0.875448 8 6 0 -0.586310 1.312735 -0.875455 9 1 0 1.820051 2.496409 -0.086306 10 1 0 3.754025 1.238151 0.849476 11 1 0 3.754021 -1.238163 0.849474 12 1 0 1.820041 -2.496413 -0.086306 13 1 0 -0.682983 -2.364604 -0.610992 14 1 0 -1.013714 1.173963 -1.874669 15 16 0 -1.682106 -0.000001 0.256523 16 8 0 -1.384909 0.000011 1.671193 17 8 0 -3.053833 -0.000004 -0.187198 18 1 0 -0.682974 2.364608 -0.611000 19 1 0 -1.013719 -1.173960 -1.874663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445989 1.410662 0.000000 4 C 2.804733 2.422430 1.388648 0.000000 5 C 2.422430 2.804734 2.428607 1.409539 0.000000 6 C 1.410662 2.445989 2.816374 2.428607 1.388648 7 C 1.464253 2.422039 3.719784 4.236633 3.774701 8 C 2.422038 1.464252 2.538207 3.774701 4.236634 9 H 3.430884 2.166201 1.088359 2.155842 3.418367 10 H 3.893741 3.413275 2.153622 1.089174 2.162582 11 H 3.413275 3.893742 3.407685 2.162582 1.089174 12 H 2.166201 3.430884 3.904636 3.418367 2.155842 13 H 2.173821 3.380874 4.561132 4.833963 4.086709 14 H 2.848033 2.186903 3.358832 4.567301 4.916271 15 S 2.662689 2.662693 3.799779 4.644304 4.644303 16 O 3.203960 3.203959 3.930944 4.523321 4.523324 17 O 3.870906 3.870910 5.082525 6.031722 6.031720 18 H 3.380872 2.173821 2.735818 4.086711 4.833965 19 H 2.186902 2.848033 4.230175 4.916271 4.567300 6 7 8 9 10 6 C 0.000000 7 C 2.538207 0.000000 8 C 3.719783 2.625466 0.000000 9 H 3.904636 4.574155 2.795426 0.000000 10 H 3.407685 5.321741 4.671130 2.489811 0.000000 11 H 2.153622 4.671129 5.321742 4.308475 2.476314 12 H 1.088359 2.795426 4.574155 4.992822 4.308475 13 H 2.735817 1.088907 3.688104 5.492715 5.899140 14 H 4.230174 2.713808 1.095610 3.602405 5.491486 15 S 3.799775 2.050700 2.050712 4.314475 5.606793 16 O 3.930949 2.974293 2.974293 4.426350 5.349472 17 O 5.082518 2.878467 2.878481 5.476951 6.996760 18 H 4.561132 3.688102 1.088906 2.560822 4.805086 19 H 3.358830 1.095610 2.713808 4.969918 5.997550 11 12 13 14 15 11 H 0.000000 12 H 2.489811 0.000000 13 H 4.805084 2.560820 0.000000 14 H 5.997549 4.969916 3.771964 0.000000 15 S 5.606792 4.314469 2.709645 2.523275 0.000000 16 O 5.349477 4.426358 3.360428 3.753543 1.445551 17 O 6.996756 5.476941 3.375183 2.896177 1.441708 18 H 5.899142 5.492715 4.729212 1.767451 2.709656 19 H 5.491484 3.602402 1.767451 2.347923 2.523268 16 17 18 19 16 O 0.000000 17 O 2.497783 0.000000 18 H 3.360422 3.375199 0.000000 19 H 3.753544 2.896166 3.771963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803229 0.7205771 0.6695323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9137149995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404751394278E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.000328028 0.000068138 0.008744767 2 6 0.000327989 -0.000068245 0.008744773 3 6 -0.002330202 0.000039110 -0.004492996 4 6 0.001763902 -0.002809598 -0.001690237 5 6 0.001763917 0.002809604 -0.001690192 6 6 -0.002330144 -0.000039157 -0.004492906 7 6 -0.026874371 0.020924508 0.029046875 8 6 -0.026875092 -0.020925107 0.029047225 9 1 -0.000019731 -0.000010776 -0.000133958 10 1 -0.000152777 0.000129475 0.000004172 11 1 -0.000152778 -0.000129471 0.000004183 12 1 -0.000019728 0.000010772 -0.000133940 13 1 -0.002303027 0.001750194 0.003070409 14 1 0.001344104 0.001508981 0.000246714 15 16 0.045253432 0.000001360 -0.053168984 16 8 0.000581177 -0.000000524 -0.018035936 17 8 0.010654354 -0.000000001 0.001612822 18 1 -0.002303117 -0.001750251 0.003070459 19 1 0.001344064 -0.001509013 0.000246750 ------------------------------------------------------------------- Cartesian Forces: Max 0.053168984 RMS 0.012977947 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= -0.0000941319 Current lowest Hessian eigenvalue = 0.0004007444 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 = 0.001994258 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68698 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725336 -0.708899 -0.628963 2 6 0 0.725339 0.708900 -0.628965 3 6 0 1.827946 1.408254 -0.102927 4 6 0 2.906145 0.703578 0.422484 5 6 0 2.906143 -0.703587 0.422483 6 6 0 1.827941 -1.408259 -0.102927 7 6 0 -0.598188 -1.303468 -0.862298 8 6 0 -0.598181 1.303472 -0.862305 9 1 0 1.820002 2.496410 -0.087097 10 1 0 3.753243 1.238828 0.849403 11 1 0 3.753239 -1.238840 0.849401 12 1 0 1.819992 -2.496414 -0.087096 13 1 0 -0.695367 -2.355305 -0.594209 14 1 0 -1.007355 1.181967 -1.872970 15 16 0 -1.674519 0.000000 0.247536 16 8 0 -1.384596 0.000011 1.664934 17 8 0 -3.050161 -0.000004 -0.186764 18 1 0 -0.695358 2.355310 -0.594217 19 1 0 -1.007361 -1.181965 -1.872964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444341 1.407677 0.000000 4 C 2.802956 2.421051 1.391093 0.000000 5 C 2.421051 2.802956 2.428670 1.407165 0.000000 6 C 1.407677 2.444341 2.816513 2.428670 1.391093 7 C 1.469582 2.419874 3.717016 4.237835 3.780325 8 C 2.419873 1.469581 2.544352 3.780325 4.237836 9 H 3.430149 2.164972 1.088300 2.157227 3.417507 10 H 3.891969 3.410952 2.154624 1.089186 2.161669 11 H 3.410952 3.891970 3.408928 2.161669 1.089186 12 H 2.164971 3.430149 3.904709 3.417507 2.157227 13 H 2.174915 3.377716 4.557724 4.833355 4.090564 14 H 2.850464 2.184851 3.350103 4.562176 4.913236 15 S 2.651433 2.651436 3.791210 4.637685 4.637684 16 O 3.196299 3.196298 3.927965 4.522073 4.522076 17 O 3.866840 3.866844 5.078006 6.028581 6.028579 18 H 3.377715 2.174915 2.739588 4.090566 4.833357 19 H 2.184850 2.850465 4.228620 4.913236 4.562175 6 7 8 9 10 6 C 0.000000 7 C 2.544351 0.000000 8 C 3.717015 2.606940 0.000000 9 H 3.904709 4.570301 2.805647 0.000000 10 H 3.408928 5.322418 4.676431 2.489170 0.000000 11 H 2.154624 4.676431 5.322419 4.308889 2.477668 12 H 1.088300 2.805647 4.570301 4.992825 4.308889 13 H 2.739587 1.089806 3.669874 5.488478 5.898469 14 H 4.228619 2.714085 1.097101 3.593195 5.484327 15 S 3.791206 2.022189 2.022200 4.307635 5.599780 16 O 3.927969 2.950321 2.950321 4.423920 5.347629 17 O 5.078000 2.857890 2.857903 5.473619 6.992471 18 H 4.557724 3.669872 1.089806 2.569848 4.808391 19 H 3.350101 1.097102 2.714085 4.971292 5.994570 11 12 13 14 15 11 H 0.000000 12 H 2.489170 0.000000 13 H 4.808389 2.569845 0.000000 14 H 5.994570 4.971290 3.774236 0.000000 15 S 5.599779 4.307630 2.686026 2.517677 0.000000 16 O 5.347634 4.423928 3.335608 3.749145 1.446745 17 O 6.992467 5.473608 3.355370 2.900586 1.442569 18 H 5.898471 5.488478 4.710615 1.763316 2.686036 19 H 5.484325 3.593192 1.763316 2.363931 2.517670 16 17 18 19 16 O 0.000000 17 O 2.490561 0.000000 18 H 3.335602 3.355386 0.000000 19 H 3.749146 2.900575 3.774235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980279 0.7226906 0.6708746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2664960443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462346233114E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.000714629 -0.000225058 0.009008559 2 6 -0.000714692 0.000224942 0.009008578 3 6 -0.002061694 0.000268453 -0.004202832 4 6 0.001573854 -0.002363004 -0.002010487 5 6 0.001573871 0.002363014 -0.002010440 6 6 -0.002061626 -0.000268504 -0.004202735 7 6 -0.024993215 0.019553981 0.028290903 8 6 -0.024993981 -0.019554631 0.028291314 9 1 0.000000561 0.000011442 -0.000156991 10 1 -0.000134506 0.000120172 -0.000031315 11 1 -0.000134505 -0.000120167 -0.000031303 12 1 0.000000566 -0.000011446 -0.000156974 13 1 -0.002251571 0.001667080 0.003095790 14 1 0.001047642 0.001450049 0.000531374 15 16 0.043064216 0.000001371 -0.051504755 16 8 0.001258601 -0.000000499 -0.018446549 17 8 0.010745152 0.000000026 0.000900627 18 1 -0.002251658 -0.001667137 0.003095837 19 1 0.001047613 -0.001450084 0.000531397 ------------------------------------------------------------------- Cartesian Forces: Max 0.051504755 RMS 0.012463158 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 = 0.001786232 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93126 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724789 -0.709044 -0.624586 2 6 0 0.724792 0.709044 -0.624588 3 6 0 1.827009 1.408430 -0.104867 4 6 0 2.906852 0.702543 0.421443 5 6 0 2.906850 -0.702552 0.421443 6 6 0 1.827004 -1.408434 -0.104866 7 6 0 -0.609672 -1.294514 -0.848957 8 6 0 -0.609665 1.294518 -0.848964 9 1 0 1.820057 2.496530 -0.088068 10 1 0 3.752536 1.239476 0.849102 11 1 0 3.752532 -1.239488 0.849100 12 1 0 1.820047 -2.496534 -0.088068 13 1 0 -0.707939 -2.346119 -0.576535 14 1 0 -1.002309 1.190077 -1.869666 15 16 0 -1.667014 0.000000 0.238475 16 8 0 -1.384015 0.000011 1.658270 17 8 0 -3.046312 -0.000004 -0.186584 18 1 0 -0.707931 2.346123 -0.576542 19 1 0 -1.002314 -1.190075 -1.869661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443091 1.405039 0.000000 4 C 2.801456 2.419837 1.393319 0.000000 5 C 2.419837 2.801457 2.428848 1.405095 0.000000 6 C 1.405039 2.443092 2.816864 2.428847 1.393319 7 C 1.474416 2.417722 3.714430 4.238879 3.785533 8 C 2.417721 1.474415 2.550302 3.785533 4.238879 9 H 3.429748 2.163923 1.088252 2.158498 3.416847 10 H 3.890468 3.408864 2.155517 1.089206 2.160914 11 H 3.408864 3.890469 3.410155 2.160914 1.089206 12 H 2.163923 3.429748 3.905006 3.416847 2.158498 13 H 2.176013 3.374767 4.554676 4.832910 4.094383 14 H 2.853024 2.182770 3.341741 4.557237 4.910472 15 S 2.639761 2.639765 3.782824 4.631123 4.631122 16 O 3.187671 3.187669 3.924662 4.520490 4.520493 17 O 3.862095 3.862100 5.073423 6.025232 6.025230 18 H 3.374766 2.176013 2.743660 4.094385 4.832912 19 H 2.182770 2.853025 4.227505 4.910473 4.557236 6 7 8 9 10 6 C 0.000000 7 C 2.550301 0.000000 8 C 3.714430 2.589031 0.000000 9 H 3.905006 4.566677 2.815554 0.000000 10 H 3.410155 5.322910 4.681374 2.488564 0.000000 11 H 2.155517 4.681373 5.322910 4.309359 2.478963 12 H 1.088252 2.815553 4.566677 4.993064 4.309358 13 H 2.743658 1.090755 3.652138 5.484580 5.897862 14 H 4.227503 2.714627 1.098594 3.584223 5.477471 15 S 3.782821 1.994053 1.994063 4.301041 5.592914 16 O 3.924667 2.926020 2.926019 4.421355 5.345576 17 O 5.073416 2.837553 2.837566 5.470277 6.988082 18 H 4.554676 3.652137 1.090754 2.579138 4.811746 19 H 3.341739 1.098595 2.714626 4.973017 5.991910 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 4.811743 2.579135 0.000000 14 H 5.991910 4.973015 3.776708 0.000000 15 S 5.592913 4.301036 2.662394 2.510453 0.000000 16 O 5.345581 4.421363 3.309949 3.742765 1.447724 17 O 6.988078 5.470266 3.335312 2.902930 1.443307 18 H 5.897864 5.484579 4.692243 1.759339 2.662403 19 H 5.477469 3.584220 1.759338 2.380152 2.510446 16 17 18 19 16 O 0.000000 17 O 2.483287 0.000000 18 H 3.309942 3.335327 0.000000 19 H 3.742766 2.902919 3.776707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160139 0.7248904 0.6722101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6306088571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517121285808E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=5.93D-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 -0.001618444 -0.000403196 0.009195112 2 6 -0.001618533 0.000403071 0.009195143 3 6 -0.001820688 0.000463841 -0.003859258 4 6 0.001362673 -0.001929781 -0.002326550 5 6 0.001362691 0.001929796 -0.002326495 6 6 -0.001820605 -0.000463897 -0.003859163 7 6 -0.022734909 0.017649001 0.027038179 8 6 -0.022735707 -0.017649688 0.027038644 9 1 0.000017410 0.000030577 -0.000182719 10 1 -0.000112378 0.000107343 -0.000074322 11 1 -0.000112377 -0.000107338 -0.000074309 12 1 0.000017416 -0.000030581 -0.000182702 13 1 -0.002146652 0.001544159 0.003081078 14 1 0.000766097 0.001400023 0.000759072 15 16 0.040022062 0.000001360 -0.048859962 16 8 0.001966458 -0.000000469 -0.018487995 17 8 0.010586141 0.000000055 0.000086043 18 1 -0.002146735 -0.001544215 0.003081120 19 1 0.000766079 -0.001400062 0.000759083 ------------------------------------------------------------------- Cartesian Forces: Max 0.048859962 RMS 0.011726857 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652197 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 = 3.17553 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723772 -0.709270 -0.619820 2 6 0 0.723775 0.709270 -0.619821 3 6 0 1.826121 1.408709 -0.106758 4 6 0 2.907498 0.701650 0.420167 5 6 0 2.907496 -0.701659 0.420167 6 6 0 1.826116 -1.408713 -0.106757 7 6 0 -0.620740 -1.286017 -0.835420 8 6 0 -0.620734 1.286021 -0.835427 9 1 0 1.820207 2.496764 -0.089273 10 1 0 3.751925 1.240083 0.848492 11 1 0 3.751921 -1.240095 0.848490 12 1 0 1.820198 -2.496768 -0.089273 13 1 0 -0.720617 -2.337140 -0.557795 14 1 0 -0.998516 1.198521 -1.864876 15 16 0 -1.659632 0.000000 0.229359 16 8 0 -1.383117 0.000011 1.651183 17 8 0 -3.042295 -0.000004 -0.186724 18 1 0 -0.720609 2.337143 -0.557802 19 1 0 -0.998522 -1.198519 -1.864870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442180 1.402717 0.000000 4 C 2.800165 2.418735 1.395334 0.000000 5 C 2.418735 2.800166 2.429130 1.403309 0.000000 6 C 1.402717 2.442180 2.817423 2.429130 1.395334 7 C 1.478795 2.415652 3.712092 4.239786 3.790306 8 C 2.415651 1.478794 2.555995 3.790307 4.239786 9 H 3.429621 2.163049 1.088211 2.159668 3.416377 10 H 3.889167 3.406963 2.156306 1.089233 2.160297 11 H 3.406962 3.889168 3.411358 2.160297 1.089233 12 H 2.163048 3.429622 3.905521 3.416377 2.159668 13 H 2.177169 3.372051 4.551999 4.832584 4.098098 14 H 2.855890 2.180783 3.333727 4.552499 4.908057 15 S 2.627695 2.627698 3.774640 4.624651 4.624650 16 O 3.177973 3.177971 3.920968 4.518525 4.518528 17 O 3.856668 3.856673 5.068761 6.021683 6.021681 18 H 3.372050 2.177169 2.747957 4.098100 4.832586 19 H 2.180783 2.855891 4.226962 4.908058 4.552498 6 7 8 9 10 6 C 0.000000 7 C 2.555995 0.000000 8 C 3.712092 2.572038 0.000000 9 H 3.905521 4.563375 2.825038 0.000000 10 H 3.411358 5.323245 4.685919 2.488008 0.000000 11 H 2.156306 4.685918 5.323246 4.309876 2.480178 12 H 1.088211 2.825036 4.563375 4.993532 4.309876 13 H 2.747955 1.091746 3.635155 5.481051 5.897270 14 H 4.226961 2.715773 1.100064 3.575388 5.470903 15 S 3.774637 1.966441 1.966450 4.294721 5.586239 16 O 3.920973 2.901427 2.901426 4.418625 5.343289 17 O 5.068755 2.817546 2.817558 5.466925 6.983617 18 H 4.551999 3.635153 1.091746 2.588580 4.815056 19 H 3.333725 1.100065 2.715772 4.975248 5.989646 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 4.815053 2.588577 0.000000 14 H 5.989645 4.975246 3.779760 0.000000 15 S 5.586238 4.294716 2.638860 2.501868 0.000000 16 O 5.343294 4.418632 3.283407 3.734570 1.448463 17 O 6.983614 5.466915 3.315130 2.903392 1.443912 18 H 5.897272 5.481051 4.674283 1.755601 2.638868 19 H 5.470901 3.575385 1.755600 2.397040 2.501861 16 17 18 19 16 O 0.000000 17 O 2.476040 0.000000 18 H 3.283400 3.315144 0.000000 19 H 3.734570 2.903381 3.779758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342204 0.7271813 0.6735314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0047442116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568204354516E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=2.28D-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 -0.002362615 -0.000494193 0.009297562 2 6 -0.002362731 0.000494057 0.009297609 3 6 -0.001613546 0.000618489 -0.003474010 4 6 0.001143592 -0.001528023 -0.002630376 5 6 0.001143617 0.001528043 -0.002630313 6 6 -0.001613448 -0.000618546 -0.003473915 7 6 -0.020164899 0.015263185 0.025323850 8 6 -0.020165705 -0.015263889 0.025324354 9 1 0.000030585 0.000046044 -0.000209785 10 1 -0.000086670 0.000091783 -0.000124484 11 1 -0.000086669 -0.000091776 -0.000124470 12 1 0.000030593 -0.000046049 -0.000209767 13 1 -0.001990358 0.001385395 0.003026963 14 1 0.000516006 0.001365989 0.000924608 15 16 0.036201239 0.000001325 -0.045313301 16 8 0.002682196 -0.000000435 -0.018141463 17 8 0.010173245 0.000000083 -0.000814669 18 1 -0.001990434 -0.001385447 0.003026999 19 1 0.000516002 -0.001366032 0.000924607 ------------------------------------------------------------------- Cartesian Forces: Max 0.045313301 RMS 0.010791593 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 = 0.001592507 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 = 3.41979 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722284 -0.709552 -0.614567 2 6 0 0.722287 0.709552 -0.614569 3 6 0 1.825257 1.409090 -0.108601 4 6 0 2.908083 0.700887 0.418603 5 6 0 2.908081 -0.700896 0.418602 6 6 0 1.825252 -1.409095 -0.108600 7 6 0 -0.631342 -1.278173 -0.821679 8 6 0 -0.631336 1.278176 -0.821685 9 1 0 1.820448 2.497112 -0.090775 10 1 0 3.751439 1.240637 0.847463 11 1 0 3.751436 -1.240648 0.847461 12 1 0 1.820439 -2.497116 -0.090774 13 1 0 -0.733287 -2.328485 -0.537763 14 1 0 -0.995884 1.207616 -1.858697 15 16 0 -1.652428 0.000000 0.220209 16 8 0 -1.381831 0.000011 1.643650 17 8 0 -3.038123 -0.000004 -0.187274 18 1 0 -0.733280 2.328488 -0.537770 19 1 0 -0.995889 -1.207614 -1.858692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419103 0.000000 3 C 2.441556 1.400679 0.000000 4 C 2.799017 2.417690 1.397143 0.000000 5 C 2.417689 2.799018 2.429504 1.401783 0.000000 6 C 1.400679 2.441556 2.818185 2.429504 1.397143 7 C 1.482743 2.413763 3.710086 4.240579 3.794609 8 C 2.413762 1.482743 2.561343 3.794610 4.240579 9 H 3.429725 2.162334 1.088178 2.160749 3.416088 10 H 3.888001 3.405195 2.156992 1.089266 2.159797 11 H 3.405195 3.888001 3.412526 2.159797 1.089266 12 H 2.162334 3.429725 3.906250 3.416088 2.160749 13 H 2.178424 3.369608 4.549703 4.832319 4.101615 14 H 2.859281 2.178998 3.325998 4.547947 4.906062 15 S 2.615257 2.615260 3.766688 4.618318 4.618317 16 O 3.167069 3.167067 3.916798 4.516120 4.516122 17 O 3.850545 3.850550 5.064011 6.017949 6.017946 18 H 3.369607 2.178424 2.752379 4.101617 4.832321 19 H 2.178998 2.859283 4.227154 4.906063 4.547946 6 7 8 9 10 6 C 0.000000 7 C 2.561342 0.000000 8 C 3.710086 2.556349 0.000000 9 H 3.906250 4.560512 2.833951 0.000000 10 H 3.412526 5.323458 4.690009 2.487518 0.000000 11 H 2.156992 4.690008 5.323459 4.310435 2.481285 12 H 1.088178 2.833950 4.560511 4.994227 4.310435 13 H 2.752377 1.092775 3.619256 5.477933 5.896631 14 H 4.227152 2.717985 1.101484 3.566521 5.464565 15 S 3.766685 1.939556 1.939563 4.288723 5.579821 16 O 3.916802 2.876602 2.876600 4.415692 5.340743 17 O 5.064005 2.797996 2.798008 5.463572 6.979114 18 H 4.549703 3.619254 1.092775 2.598032 4.818195 19 H 3.325996 1.101485 2.717984 4.978181 5.987849 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 4.818192 2.598028 0.000000 14 H 5.987849 4.978178 3.783891 0.000000 15 S 5.579820 4.288718 2.615566 2.492235 0.000000 16 O 5.340747 4.415700 3.255928 3.724742 1.448933 17 O 6.979111 5.463562 3.294987 2.902197 1.444367 18 H 5.896633 5.477932 4.656973 1.752189 2.615573 19 H 5.464563 3.566518 1.752188 2.415230 2.492229 16 17 18 19 16 O 0.000000 17 O 2.468924 0.000000 18 H 3.255921 3.295000 0.000000 19 H 3.724743 2.902186 3.783890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525565 0.7295688 0.6748276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3869566200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614833708249E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.002934561 -0.000523718 0.009302899 2 6 -0.002934701 0.000523569 0.009302962 3 6 -0.001440865 0.000728350 -0.003055013 4 6 0.000930537 -0.001169686 -0.002913420 5 6 0.000930568 0.001169712 -0.002913348 6 6 -0.001440750 -0.000728412 -0.003054921 7 6 -0.017346924 0.012467789 0.023189156 8 6 -0.017347713 -0.012468484 0.023189680 9 1 0.000040187 0.000057430 -0.000236382 10 1 -0.000057380 0.000074314 -0.000181276 11 1 -0.000057377 -0.000074306 -0.000181261 12 1 0.000040196 -0.000057436 -0.000236365 13 1 -0.001785309 0.001195818 0.002932951 14 1 0.000310000 0.001351539 0.001026888 15 16 0.031686590 0.000001258 -0.040960676 16 8 0.003378850 -0.000000398 -0.017389812 17 8 0.009504021 0.000000111 -0.001781921 18 1 -0.001785378 -0.001195865 0.002932980 19 1 0.000310007 -0.001351586 0.001026878 ------------------------------------------------------------------- Cartesian Forces: Max 0.040960676 RMS 0.009684669 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 = 0.001616118 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 = 3.66404 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720305 -0.709874 -0.608706 2 6 0 0.720307 0.709874 -0.608707 3 6 0 1.824388 1.409573 -0.110394 4 6 0 2.908611 0.700243 0.416677 5 6 0 2.908609 -0.700251 0.416676 6 6 0 1.824383 -1.409578 -0.110393 7 6 0 -0.641392 -1.271243 -0.807733 8 6 0 -0.641387 1.271246 -0.807739 9 1 0 1.820779 2.497572 -0.092651 10 1 0 3.751130 1.241122 0.845856 11 1 0 3.751126 -1.241133 0.845854 12 1 0 1.820769 -2.497576 -0.092651 13 1 0 -0.745783 -2.320318 -0.516148 14 1 0 -0.994275 1.217793 -1.851207 15 16 0 -1.645490 0.000001 0.211062 16 8 0 -1.380069 0.000011 1.635654 17 8 0 -3.033822 -0.000004 -0.188362 18 1 0 -0.745776 2.320321 -0.516155 19 1 0 -0.994281 -1.217792 -1.851201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419747 0.000000 3 C 2.441182 1.398889 0.000000 4 C 2.797950 2.416646 1.398747 0.000000 5 C 2.416645 2.797950 2.429958 1.400494 0.000000 6 C 1.398889 2.441183 2.819151 2.429958 1.398747 7 C 1.486259 2.412190 3.708521 4.241280 3.798383 8 C 2.412189 1.486259 2.566217 3.798384 4.241281 9 H 3.430024 2.161762 1.088149 2.161755 3.415971 10 H 3.886906 3.403508 2.157574 1.089304 2.159390 11 H 3.403507 3.886906 3.413646 2.159390 1.089304 12 H 2.161762 3.430024 3.907192 3.415971 2.161755 13 H 2.179796 3.367499 4.547802 4.832033 4.104796 14 H 2.863475 2.177517 3.318444 4.543531 4.904558 15 S 2.602484 2.602487 3.759027 4.612207 4.612206 16 O 3.154783 3.154781 3.912045 4.513203 4.513206 17 O 3.843705 3.843710 5.059169 6.014061 6.014059 18 H 3.367497 2.179795 2.756782 4.104799 4.832035 19 H 2.177517 2.863477 4.228280 4.904558 4.543530 6 7 8 9 10 6 C 0.000000 7 C 2.566216 0.000000 8 C 3.708521 2.542489 0.000000 9 H 3.907192 4.558245 2.842092 0.000000 10 H 3.413646 5.323588 4.693558 2.487110 0.000000 11 H 2.157574 4.693557 5.323589 4.311027 2.482255 12 H 1.088149 2.842090 4.558244 4.995148 4.311026 13 H 2.756780 1.093836 3.604893 5.475276 5.895857 14 H 4.228279 2.721886 1.102820 3.557370 5.458348 15 S 3.759024 1.913691 1.913698 4.283121 5.573765 16 O 3.912049 2.851643 2.851642 4.412514 5.337915 17 O 5.059163 2.779099 2.779109 5.460238 6.974638 18 H 4.547802 3.604892 1.093836 2.607293 4.820986 19 H 3.318442 1.102821 2.721885 4.982067 5.986593 11 12 13 14 15 11 H 0.000000 12 H 2.487110 0.000000 13 H 4.820983 2.607290 0.000000 14 H 5.986592 4.982064 3.789770 0.000000 15 S 5.573764 4.283116 2.592718 2.481945 0.000000 16 O 5.337920 4.412521 3.227459 3.713493 1.449107 17 O 6.974635 5.460228 3.275122 2.899627 1.444647 18 H 5.895859 5.475276 4.640638 1.749195 2.592723 19 H 5.458346 3.557367 1.749195 2.435585 2.481939 16 17 18 19 16 O 0.000000 17 O 2.462100 0.000000 18 H 3.227452 3.275135 0.000000 19 H 3.713494 2.899616 3.789768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708768 0.7320575 0.6760810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7740863902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656394418733E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -0.003325304 -0.000512811 0.009192294 2 6 -0.003325462 0.000512650 0.009192373 3 6 -0.001298263 0.000790978 -0.002607959 4 6 0.000738990 -0.000862077 -0.003166051 5 6 0.000739029 0.000862109 -0.003165974 6 6 -0.001298129 -0.000791043 -0.002607865 7 6 -0.014357755 0.009367532 0.020693294 8 6 -0.014358497 -0.009368190 0.020693810 9 1 0.000046484 0.000064387 -0.000260066 10 1 -0.000024266 0.000055836 -0.000243822 11 1 -0.000024263 -0.000055826 -0.000243805 12 1 0.000046496 -0.000064393 -0.000260050 13 1 -0.001535461 0.000982701 0.002797485 14 1 0.000157111 0.001356144 0.001068196 15 16 0.026595756 0.000001157 -0.035935754 16 8 0.004021331 -0.000000357 -0.016222086 17 8 0.008580597 0.000000138 -0.002789705 18 1 -0.001535521 -0.000982742 0.002797506 19 1 0.000157127 -0.001356193 0.001068180 ------------------------------------------------------------------- Cartesian Forces: Max 0.035935754 RMS 0.008444653 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 = 0.001738597 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90825 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717805 -0.710227 -0.602086 2 6 0 0.717808 0.710227 -0.602088 3 6 0 1.823484 1.410159 -0.112123 4 6 0 2.909093 0.699705 0.414288 5 6 0 2.909091 -0.699714 0.414288 6 6 0 1.823479 -1.410163 -0.112122 7 6 0 -0.650753 -1.265586 -0.793598 8 6 0 -0.650748 1.265589 -0.793604 9 1 0 1.821202 2.498145 -0.094994 10 1 0 3.751080 1.241519 0.843440 11 1 0 3.751076 -1.241530 0.843438 12 1 0 1.821193 -2.498149 -0.094993 13 1 0 -0.757830 -2.312866 -0.492612 14 1 0 -0.993491 1.229626 -1.842466 15 16 0 -1.638954 0.000001 0.201974 16 8 0 -1.377712 0.000010 1.627198 17 8 0 -3.029442 -0.000004 -0.190172 18 1 0 -0.757824 2.312869 -0.492619 19 1 0 -0.993496 -1.229625 -1.842460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441030 1.397316 0.000000 4 C 2.796904 2.415546 1.400142 0.000000 5 C 2.415546 2.796904 2.430475 1.399419 0.000000 6 C 1.397315 2.441030 2.820321 2.430475 1.400142 7 C 1.489313 2.411114 3.707542 4.241918 3.801538 8 C 2.411113 1.489312 2.570437 3.801539 4.241918 9 H 3.430492 2.161313 1.088124 2.162697 3.416017 10 H 3.885822 3.401847 2.158046 1.089346 2.159051 11 H 3.401846 3.885823 3.414698 2.159051 1.089346 12 H 2.161313 3.430493 3.908346 3.416016 2.162697 13 H 2.181269 3.365796 4.546303 4.831602 4.107437 14 H 2.868815 2.176431 3.310895 4.539153 4.903614 15 S 2.589450 2.589452 3.751757 4.606451 4.606451 16 O 3.140913 3.140912 3.906586 4.509703 4.509705 17 O 3.836137 3.836141 5.054260 6.010088 6.010086 18 H 3.365794 2.181269 2.760945 4.107439 4.831604 19 H 2.176431 2.868817 4.230592 4.903614 4.539152 6 7 8 9 10 6 C 0.000000 7 C 2.570435 0.000000 8 C 3.707542 2.531175 0.000000 9 H 3.908346 4.556784 2.849173 0.000000 10 H 3.414698 5.323683 4.696444 2.486804 0.000000 11 H 2.158046 4.696442 5.323684 4.311640 2.483049 12 H 1.088124 2.849171 4.556783 4.996294 4.311640 13 H 2.760942 1.094921 3.592687 5.473146 5.894825 14 H 4.230590 2.728310 1.104028 3.547576 5.452080 15 S 3.751754 1.889290 1.889296 4.278036 5.568241 16 O 3.906590 2.826740 2.826738 4.409044 5.334803 17 O 5.054254 2.761156 2.761166 5.456973 6.970309 18 H 4.546303 3.592686 1.094921 2.616068 4.823179 19 H 3.310893 1.104028 2.728309 4.987227 5.985951 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 4.823176 2.616064 0.000000 14 H 5.985951 4.987225 3.798274 0.000000 15 S 5.568240 4.278032 2.570639 2.471504 0.000000 16 O 5.334807 4.409051 3.198007 3.701101 1.448969 17 O 6.970306 5.456963 3.255921 2.896060 1.444727 18 H 5.894827 5.473146 4.625735 1.746723 2.570643 19 H 5.452079 3.547572 1.746723 2.459251 2.471499 16 17 18 19 16 O 0.000000 17 O 2.455819 0.000000 18 H 3.197999 3.255933 0.000000 19 H 3.701102 2.896049 3.798273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889411 0.7346454 0.6772625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1606988777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692488183875E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=7.18D-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 -0.003527000 -0.000477097 0.008941968 2 6 -0.003527168 0.000476927 0.008942056 3 6 -0.001176846 0.000804883 -0.002138527 4 6 0.000587471 -0.000608966 -0.003376799 5 6 0.000587519 0.000609006 -0.003376711 6 6 -0.001176692 -0.000804950 -0.002138442 7 6 -0.011305043 0.006124312 0.017930438 8 6 -0.011305704 -0.006124897 0.017930911 9 1 0.000049766 0.000066615 -0.000277493 10 1 0.000012903 0.000037367 -0.000310489 11 1 0.000012908 -0.000037356 -0.000310471 12 1 0.000049780 -0.000066621 -0.000277478 13 1 -0.001248188 0.000757044 0.002618563 14 1 0.000062324 0.001374051 0.001054282 15 16 0.021111276 0.000001011 -0.030438780 16 8 0.004560889 -0.000000314 -0.014645702 17 8 0.007417697 0.000000162 -0.003800167 18 1 -0.001248239 -0.000757076 0.002618577 19 1 0.000062347 -0.001374099 0.001054264 ------------------------------------------------------------------- Cartesian Forces: Max 0.030438780 RMS 0.007129971 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 = 0.001979342 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 = 4.15239 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714756 -0.710607 -0.594550 2 6 0 0.714759 0.710606 -0.594552 3 6 0 1.822518 1.410842 -0.113753 4 6 0 2.909558 0.699264 0.411306 5 6 0 2.909556 -0.699272 0.411306 6 6 0 1.822513 -1.410846 -0.113753 7 6 0 -0.659206 -1.261672 -0.779341 8 6 0 -0.659202 1.261674 -0.779347 9 1 0 1.821723 2.498825 -0.097888 10 1 0 3.751424 1.241805 0.839889 11 1 0 3.751421 -1.241816 0.839888 12 1 0 1.821713 -2.498830 -0.097887 13 1 0 -0.768983 -2.306444 -0.466843 14 1 0 -0.993236 1.243819 -1.832546 15 16 0 -1.633033 0.000001 0.193053 16 8 0 -1.374628 0.000010 1.618346 17 8 0 -3.025086 -0.000004 -0.192951 18 1 0 -0.768978 2.306447 -0.466850 19 1 0 -0.993241 -1.243819 -1.832541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441075 1.395933 0.000000 4 C 2.795825 2.414337 1.401316 0.000000 5 C 2.414337 2.795826 2.431033 1.398536 0.000000 6 C 1.395933 2.441075 2.821688 2.431033 1.401316 7 C 1.491842 2.410769 3.707330 4.242522 3.803945 8 C 2.410768 1.491842 2.573752 3.803946 4.242523 9 H 3.431108 2.160965 1.088099 2.163582 3.416210 10 H 3.884698 3.400166 2.158399 1.089390 2.158751 11 H 3.400166 3.884699 3.415654 2.158751 1.089390 12 H 2.160965 3.431108 3.909704 3.416210 2.163582 13 H 2.182771 3.364580 4.545192 4.830849 4.109234 14 H 2.875700 2.175819 3.303122 4.534668 4.903290 15 S 2.576315 2.576317 3.745055 4.601276 4.601276 16 O 3.125286 3.125284 3.900302 4.505569 4.505572 17 O 3.827879 3.827883 5.049359 6.006173 6.006171 18 H 3.364578 2.182771 2.764532 4.109236 4.830851 19 H 2.175819 2.875701 4.234377 4.903291 4.534667 6 7 8 9 10 6 C 0.000000 7 C 2.573751 0.000000 8 C 3.707329 2.523346 0.000000 9 H 3.909704 4.556394 2.854806 0.000000 10 H 3.415653 5.323811 4.698504 2.486619 0.000000 11 H 2.158399 4.698502 5.323812 4.312256 2.483620 12 H 1.088099 2.854803 4.556393 4.997655 4.312256 13 H 2.764530 1.096018 3.583459 5.471609 5.893361 14 H 4.234376 2.738302 1.105046 3.536675 5.445522 15 S 3.745053 1.867006 1.867010 4.273652 5.563529 16 O 3.900307 2.802244 2.802242 4.405246 5.331460 17 O 5.049353 2.744640 2.744649 5.453874 6.966343 18 H 4.545192 3.583458 1.096018 2.623904 4.824424 19 H 3.303120 1.105046 2.738301 4.994039 5.985988 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 4.824420 2.623900 0.000000 14 H 5.985987 4.994036 3.810486 0.000000 15 S 5.563528 4.273649 2.549851 2.461600 0.000000 16 O 5.331464 4.405253 3.167736 3.687977 1.448528 17 O 6.966340 5.453864 3.238006 2.892020 1.444580 18 H 5.893364 5.471608 4.612891 1.744877 2.549854 19 H 5.445520 3.536671 1.744877 2.487637 2.461595 16 17 18 19 16 O 0.000000 17 O 2.450471 0.000000 18 H 3.167728 3.238018 0.000000 19 H 3.687978 2.892010 3.810484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063559 0.7373114 0.6783242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5374088100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723036983144E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=4.31D-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 -0.003533747 -0.000426562 0.008527222 2 6 -0.003533917 0.000426385 0.008527314 3 6 -0.001063153 0.000769823 -0.001655898 4 6 0.000498122 -0.000410992 -0.003532239 5 6 0.000498178 0.000411041 -0.003532147 6 6 -0.001062985 -0.000769890 -0.001655821 7 6 -0.008346994 0.002983716 0.015051127 8 6 -0.008347540 -0.002984197 0.015051523 9 1 0.000050193 0.000063910 -0.000284169 10 1 0.000053930 0.000020144 -0.000378185 11 1 0.000053935 -0.000020131 -0.000378167 12 1 0.000050209 -0.000063916 -0.000284155 13 1 -0.000937956 0.000535649 0.002395745 14 1 0.000024867 0.001392576 0.000995257 15 16 0.015522456 0.000000826 -0.024771545 16 8 0.004928971 -0.000000273 -0.012711044 17 8 0.006058534 0.000000184 -0.004755811 18 1 -0.000937995 -0.000535672 0.002395752 19 1 0.000024892 -0.001392620 0.000995241 ------------------------------------------------------------------- Cartesian Forces: Max 0.024771545 RMS 0.005827396 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350818 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39641 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711170 -0.711005 -0.585992 2 6 0 0.711173 0.711004 -0.585994 3 6 0 1.821478 1.411607 -0.115216 4 6 0 2.910071 0.698909 0.407585 5 6 0 2.910069 -0.698917 0.407584 6 6 0 1.821473 -1.411611 -0.115215 7 6 0 -0.666454 -1.260015 -0.765120 8 6 0 -0.666450 1.260017 -0.765125 9 1 0 1.822341 2.499593 -0.101363 10 1 0 3.752369 1.241953 0.834791 11 1 0 3.752366 -1.241964 0.834790 12 1 0 1.822332 -2.499597 -0.101361 13 1 0 -0.778582 -2.301430 -0.438750 14 1 0 -0.993090 1.261062 -1.821585 15 16 0 -1.628034 0.000002 0.184482 16 8 0 -1.370721 0.000010 1.609285 17 8 0 -3.020946 -0.000004 -0.197000 18 1 0 -0.778577 2.301432 -0.438756 19 1 0 -0.993095 -1.261062 -1.821580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422009 0.000000 3 C 2.441289 1.394724 0.000000 4 C 2.794677 2.412986 1.402246 0.000000 5 C 2.412985 2.794678 2.431597 1.397826 0.000000 6 C 1.394723 2.441290 2.823218 2.431597 1.402246 7 C 1.493769 2.411402 3.708065 4.243130 3.805468 8 C 2.411401 1.493770 2.575878 3.805469 4.243131 9 H 3.431836 2.160697 1.088074 2.164405 3.416525 10 H 3.883499 3.398443 2.158619 1.089435 2.158461 11 H 3.398442 3.883499 3.416472 2.158461 1.089435 12 H 2.160696 3.431837 3.911229 3.416525 2.164405 13 H 2.184147 3.363898 4.544407 4.829543 4.109803 14 H 2.884482 2.175721 3.294868 4.529888 4.903607 15 S 2.563403 2.563405 3.739195 4.597026 4.597025 16 O 3.107902 3.107900 3.893154 4.500859 4.500861 17 O 3.819101 3.819104 5.044641 6.002580 6.002578 18 H 3.363897 2.184146 2.767084 4.109806 4.829545 19 H 2.175721 2.884484 4.239889 4.903608 4.529887 6 7 8 9 10 6 C 0.000000 7 C 2.575876 0.000000 8 C 3.708064 2.520032 0.000000 9 H 3.911229 4.557337 2.858533 0.000000 10 H 3.416471 5.324055 4.699577 2.486574 0.000000 11 H 2.158619 4.699575 5.324056 4.312844 2.483918 12 H 1.088074 2.858530 4.557336 4.999190 4.312844 13 H 2.767082 1.097103 3.578128 5.470690 5.891264 14 H 4.239887 2.752932 1.105804 3.524170 5.438390 15 S 3.739194 1.847707 1.847711 4.270216 5.560043 16 O 3.893158 2.778751 2.778748 4.401122 5.328069 17 O 5.044636 2.730206 2.730214 5.451106 6.963106 18 H 4.544407 3.578127 1.097103 2.630186 4.824302 19 H 3.294866 1.105804 2.752932 5.002834 5.986721 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.824299 2.630182 0.000000 14 H 5.986720 5.002831 3.827479 0.000000 15 S 5.560043 4.270213 2.531121 2.453106 0.000000 16 O 5.328073 4.401129 3.137149 3.674742 1.447852 17 O 6.963103 5.451097 3.222298 2.888210 1.444207 18 H 5.891267 5.470690 4.602862 1.743732 2.531123 19 H 5.438388 3.524166 1.743732 2.522124 2.453102 16 17 18 19 16 O 0.000000 17 O 2.446612 0.000000 18 H 3.137141 3.222308 0.000000 19 H 3.674744 2.888201 3.827478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225404 0.7399941 0.6791935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8893323134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= -0.000160 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748386423651E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=1.70D-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 -0.003348566 -0.000366588 0.007934564 2 6 -0.003348724 0.000366413 0.007934639 3 6 -0.000940289 0.000688918 -0.001177742 4 6 0.000494107 -0.000265573 -0.003619061 5 6 0.000494170 0.000265629 -0.003618971 6 6 -0.000940114 -0.000688982 -0.001177678 7 6 -0.005697819 0.000277653 0.012274008 8 6 -0.005698221 -0.000278001 0.012274293 9 1 0.000047743 0.000056428 -0.000274823 10 1 0.000097373 0.000005622 -0.000441562 11 1 0.000097378 -0.000005609 -0.000441545 12 1 0.000047762 -0.000056434 -0.000274813 13 1 -0.000630749 0.000341466 0.002134432 14 1 0.000035084 0.001391521 0.000906477 15 16 0.010251058 0.000000596 -0.019351190 16 8 0.005037379 -0.000000227 -0.010547994 17 8 0.004598095 0.000000205 -0.005573933 18 1 -0.000630778 -0.000341480 0.002134435 19 1 0.000035108 -0.001391556 0.000906464 ------------------------------------------------------------------- Cartesian Forces: Max 0.019351190 RMS 0.004649004 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002843348 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 = 4.64028 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707161 -0.711405 -0.576474 2 6 0 0.707163 0.711404 -0.576476 3 6 0 1.820390 1.412411 -0.116404 4 6 0 2.910754 0.698630 0.403013 5 6 0 2.910752 -0.698638 0.403013 6 6 0 1.820385 -1.412415 -0.116403 7 6 0 -0.672207 -1.260944 -0.751187 8 6 0 -0.672204 1.260945 -0.751192 9 1 0 1.823036 2.500398 -0.105280 10 1 0 3.754175 1.241952 0.827748 11 1 0 3.754172 -1.241963 0.827747 12 1 0 1.823027 -2.500403 -0.105279 13 1 0 -0.785889 -2.298110 -0.408736 14 1 0 -0.992553 1.281650 -1.809836 15 16 0 -1.624297 0.000002 0.176509 16 8 0 -1.366045 0.000010 1.600368 17 8 0 -3.017297 -0.000003 -0.202576 18 1 0 -0.785885 2.298112 -0.408742 19 1 0 -0.992558 -1.281651 -1.809831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422809 0.000000 3 C 2.441626 1.393682 0.000000 4 C 2.793459 2.411508 1.402915 0.000000 5 C 2.411508 2.793460 2.432121 1.397268 0.000000 6 C 1.393682 2.441626 2.824826 2.432120 1.402915 7 C 1.495050 2.413160 3.709827 4.243786 3.806043 8 C 2.413159 1.495050 2.576610 3.806044 4.243787 9 H 3.432620 2.160486 1.088048 2.165147 3.416917 10 H 3.882234 3.396705 2.158704 1.089476 2.158160 11 H 3.396705 3.882235 3.417109 2.158160 1.089476 12 H 2.160485 3.432621 3.912830 3.416917 2.165147 13 H 2.185170 3.363706 4.543799 4.827479 4.108820 14 H 2.895251 2.176096 3.285948 4.524646 4.904491 15 S 2.551231 2.551232 3.734510 4.594134 4.594134 16 O 3.089164 3.089162 3.885299 4.495858 4.495860 17 O 3.810181 3.810184 5.040392 5.999717 5.999716 18 H 3.363705 2.185170 2.768139 4.108823 4.827481 19 H 2.176096 2.895252 4.247157 4.904491 4.524645 6 7 8 9 10 6 C 0.000000 7 C 2.576608 0.000000 8 C 3.709827 2.521889 0.000000 9 H 3.912830 4.559729 2.860012 0.000000 10 H 3.417109 5.324508 4.699600 2.486670 0.000000 11 H 2.158704 4.699598 5.324509 4.313362 2.483915 12 H 1.088048 2.860009 4.559728 5.000801 4.313362 13 H 2.768137 1.098139 3.577300 5.470307 5.888388 14 H 4.247155 2.772750 1.106246 3.509758 5.430456 15 S 3.734508 1.832234 1.832236 4.267961 5.558283 16 O 3.885304 2.757033 2.757029 4.396751 5.325036 17 O 5.040387 2.718527 2.718535 5.448880 6.961095 18 H 4.543800 3.577299 1.098139 2.634289 4.822502 19 H 3.285947 1.106246 2.772750 5.013677 5.988060 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 4.822498 2.634284 0.000000 14 H 5.988060 5.013675 3.849737 0.000000 15 S 5.558283 4.267959 2.515304 2.446894 0.000000 16 O 5.325040 4.396757 3.107158 3.662184 1.447090 17 O 6.961093 5.448871 3.209824 2.885395 1.443660 18 H 5.888391 5.470307 4.596221 1.743264 2.515306 19 H 5.430454 3.509754 1.743264 2.563302 2.446891 16 17 18 19 16 O 0.000000 17 O 2.444840 0.000000 18 H 3.107150 3.209834 0.000000 19 H 3.662186 2.885387 3.849736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368511 0.7425734 0.6797819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1978353280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769298572794E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997852 -0.000300827 0.007183247 2 6 -0.002997988 0.000300666 0.007183312 3 6 -0.000792383 0.000572421 -0.000732781 4 6 0.000589441 -0.000166282 -0.003630629 5 6 0.000589506 0.000166344 -0.003630546 6 6 -0.000792213 -0.000572481 -0.000732727 7 6 -0.003577834 -0.001660572 0.009846053 8 6 -0.003578105 0.001660341 0.009846230 9 1 0.000042488 0.000045305 -0.000245560 10 1 0.000139786 -0.000004868 -0.000493232 11 1 0.000139793 0.000004882 -0.000493215 12 1 0.000042509 -0.000045310 -0.000245551 13 1 -0.000363103 0.000197218 0.001850827 14 1 0.000072522 0.001348229 0.000806774 15 16 0.005780805 0.000000400 -0.014630615 16 8 0.004801235 -0.000000199 -0.008379977 17 8 0.003191974 0.000000214 -0.006159204 18 1 -0.000363119 -0.000197224 0.001850825 19 1 0.000072539 -0.001348256 0.000806768 ------------------------------------------------------------------- Cartesian Forces: Max 0.014630615 RMS 0.003694782 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450205 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 = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88406 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702965 -0.711782 -0.566270 2 6 0 0.702967 0.711781 -0.566272 3 6 0 1.819333 1.413187 -0.117204 4 6 0 2.911790 0.698414 0.397564 5 6 0 2.911788 -0.698422 0.397564 6 6 0 1.819329 -1.413192 -0.117203 7 6 0 -0.676381 -1.264271 -0.737762 8 6 0 -0.676378 1.264272 -0.737767 9 1 0 1.823759 2.501169 -0.109272 10 1 0 3.757086 1.241819 0.818543 11 1 0 3.757083 -1.241829 0.818542 12 1 0 1.823751 -2.501174 -0.109270 13 1 0 -0.790505 -2.296421 -0.377717 14 1 0 -0.991225 1.305091 -1.797610 15 16 0 -1.622035 0.000002 0.169347 16 8 0 -1.360921 0.000010 1.592006 17 8 0 -3.014396 -0.000003 -0.209761 18 1 0 -0.790500 2.296423 -0.377724 19 1 0 -0.991230 -1.305092 -1.797605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423563 0.000000 3 C 2.442014 1.392805 0.000000 4 C 2.792228 2.409991 1.403335 0.000000 5 C 2.409990 2.792229 2.432558 1.396836 0.000000 6 C 1.392805 2.442015 2.826380 2.432558 1.403335 7 C 1.495744 2.415945 3.712474 4.244534 3.805799 8 C 2.415944 1.495744 2.576014 3.805801 4.244535 9 H 3.433378 2.160309 1.088020 2.165784 3.417320 10 H 3.880968 3.395039 2.158674 1.089512 2.157843 11 H 3.395039 3.880969 3.417544 2.157843 1.089512 12 H 2.160309 3.433378 3.914372 3.417320 2.165784 13 H 2.185655 3.363821 4.543161 4.824633 4.106292 14 H 2.907620 2.176809 3.276383 4.518890 4.905748 15 S 2.540353 2.540354 3.731249 4.592976 4.592976 16 O 3.069924 3.069921 3.877175 4.491161 4.491163 17 O 3.801645 3.801648 5.036925 5.998026 5.998025 18 H 3.363820 2.185655 2.767527 4.106295 4.824635 19 H 2.176809 2.907621 4.255826 4.905748 4.518889 6 7 8 9 10 6 C 0.000000 7 C 2.576012 0.000000 8 C 3.712474 2.528543 0.000000 9 H 3.914372 4.563359 2.859302 0.000000 10 H 3.417544 5.325242 4.698745 2.486877 0.000000 11 H 2.158674 4.698743 5.325243 4.313771 2.483648 12 H 1.088020 2.859299 4.563358 5.002343 4.313771 13 H 2.767525 1.099086 3.580670 5.470220 5.884790 14 H 4.255825 2.797146 1.106373 3.493598 5.421689 15 S 3.731248 1.820850 1.820852 4.266962 5.558642 16 O 3.877180 2.737667 2.737663 4.392304 5.323000 17 O 5.036921 2.709885 2.709892 5.447358 6.960783 18 H 4.543162 3.580669 1.099086 2.635971 4.819106 19 H 3.276382 1.106374 2.797145 5.026157 5.989782 11 12 13 14 15 11 H 0.000000 12 H 2.486877 0.000000 13 H 4.819103 2.635967 0.000000 14 H 5.989781 5.026155 3.876502 0.000000 15 S 5.558642 4.266960 2.502854 2.443378 0.000000 16 O 5.323004 4.392311 3.078762 3.650946 1.446423 17 O 6.960781 5.447350 3.201162 2.884052 1.443050 18 H 5.884793 5.470220 4.592843 1.743303 2.502855 19 H 5.421688 3.493594 1.743303 2.610183 2.443376 16 17 18 19 16 O 0.000000 17 O 2.445474 0.000000 18 H 3.078754 3.201171 0.000000 19 H 3.650948 2.884044 3.876501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489623 0.7448928 0.6800168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4487568376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= 0.000016 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786717073009E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 -0.002539056 -0.000234903 0.006337811 2 6 -0.002539161 0.000234759 0.006337854 3 6 -0.000612841 0.000438606 -0.000353037 4 6 0.000774087 -0.000102988 -0.003574950 5 6 0.000774151 0.000103054 -0.003574878 6 6 -0.000612686 -0.000438655 -0.000352993 7 6 -0.002095672 -0.002683149 0.007925914 8 6 -0.002095833 0.002683004 0.007926002 9 1 0.000035232 0.000032896 -0.000197505 10 1 0.000176465 -0.000010818 -0.000526673 11 1 0.000176473 0.000010833 -0.000526657 12 1 0.000035252 -0.000032900 -0.000197497 13 1 -0.000166775 0.000111907 0.001569892 14 1 0.000111995 0.001250587 0.000711972 15 16 0.002437768 0.000000245 -0.010892914 16 8 0.004188578 -0.000000179 -0.006446538 17 8 0.002006800 0.000000214 -0.006447661 18 1 -0.000166784 -0.000111908 0.001569887 19 1 0.000112006 -0.001250606 0.000711972 ------------------------------------------------------------------- Cartesian Forces: Max 0.010892914 RMS 0.002989765 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 = 0.004197583 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 = 5.12790 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698863 -0.712114 -0.555727 2 6 0 0.698865 0.712112 -0.555728 3 6 0 1.818427 1.413871 -0.117550 4 6 0 2.913402 0.698246 0.391261 5 6 0 2.913400 -0.698254 0.391261 6 6 0 1.818423 -1.413876 -0.117549 7 6 0 -0.679194 -1.269279 -0.724857 8 6 0 -0.679192 1.269280 -0.724862 9 1 0 1.824456 2.501837 -0.112830 10 1 0 3.761264 1.241603 0.807188 11 1 0 3.761261 -1.241613 0.807187 12 1 0 1.824448 -2.501842 -0.112828 13 1 0 -0.792689 -2.295881 -0.346649 14 1 0 -0.988993 1.330228 -1.785108 15 16 0 -1.621214 0.000002 0.163047 16 8 0 -1.355916 0.000009 1.584464 17 8 0 -3.012345 -0.000003 -0.218445 18 1 0 -0.792685 2.295883 -0.346655 19 1 0 -0.988997 -1.330230 -1.785103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442383 1.392080 0.000000 4 C 2.791072 2.408559 1.403559 0.000000 5 C 2.408559 2.791073 2.432884 1.396500 0.000000 6 C 1.392080 2.442384 2.827747 2.432884 1.403559 7 C 1.496021 2.419414 3.715674 4.245424 3.805066 8 C 2.419413 1.496022 2.574458 3.805067 4.245425 9 H 3.434035 2.160146 1.087993 2.166299 3.417673 10 H 3.879800 3.393551 2.158571 1.089542 2.157524 11 H 3.393551 3.879801 3.417797 2.157525 1.089542 12 H 2.160146 3.434035 3.915720 3.417673 2.166299 13 H 2.185580 3.363996 4.542321 4.821247 4.102685 14 H 2.920855 2.177683 3.266398 4.512723 4.907137 15 S 2.531107 2.531107 3.729463 4.593731 4.593731 16 O 3.051172 3.051170 3.869407 4.487577 4.487579 17 O 3.793933 3.793935 5.034439 5.997814 5.997812 18 H 3.363996 2.185580 2.765563 4.102687 4.821249 19 H 2.177683 2.920856 4.265262 4.907137 4.512722 6 7 8 9 10 6 C 0.000000 7 C 2.574456 0.000000 8 C 3.715674 2.538559 0.000000 9 H 3.915720 4.567730 2.856927 0.000000 10 H 3.417797 5.326289 4.697402 2.487136 0.000000 11 H 2.158571 4.697400 5.326291 4.314054 2.483216 12 H 1.087993 2.856924 4.567730 5.003679 4.314054 13 H 2.765561 1.099925 3.586962 5.470121 5.880784 14 H 4.265260 2.824455 1.106261 3.476302 5.412281 15 S 3.729462 1.812967 1.812968 4.267075 5.561255 16 O 3.869412 2.720663 2.720659 4.388019 5.322710 17 O 5.034435 2.703906 2.703912 5.446559 6.962419 18 H 4.542322 3.586962 1.099925 2.635625 4.814697 19 H 3.266396 1.106262 2.824454 5.039519 5.991600 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 4.814694 2.635621 0.000000 14 H 5.991600 5.039517 3.905940 0.000000 15 S 5.561255 4.267074 2.493456 2.442235 0.000000 16 O 5.322714 4.388026 3.052464 3.641172 1.445963 17 O 6.962417 5.446551 3.195992 2.884078 1.442491 18 H 5.880786 5.470121 4.591764 1.743609 2.493457 19 H 5.412280 3.476299 1.743609 2.660458 2.442233 16 17 18 19 16 O 0.000000 17 O 2.448313 0.000000 18 H 3.052456 3.196001 0.000000 19 H 3.641174 2.884070 3.905940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591509 0.7468195 0.6798701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6401715189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801438014917E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.002042452 -0.000176396 0.005484938 2 6 -0.002042529 0.000176273 0.005484961 3 6 -0.000408870 0.000307326 -0.000058490 4 6 0.001011686 -0.000064527 -0.003473026 5 6 0.001011739 0.000064595 -0.003472969 6 6 -0.000408736 -0.000307360 -0.000058455 7 6 -0.001179986 -0.002928367 0.006498434 8 6 -0.001180066 0.002928277 0.006498454 9 1 0.000027839 0.000021682 -0.000138237 10 1 0.000203928 -0.000012952 -0.000540093 11 1 0.000203935 0.000012965 -0.000540082 12 1 0.000027857 -0.000021685 -0.000138230 13 1 -0.000048751 0.000075122 0.001312556 14 1 0.000136864 0.001106430 0.000628852 15 16 0.000216935 0.000000132 -0.008115005 16 8 0.003249952 -0.000000165 -0.004868729 17 8 0.001132540 0.000000211 -0.006446285 18 1 -0.000048754 -0.000075121 0.001312549 19 1 0.000136869 -0.001106442 0.000628855 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115005 RMS 0.002478429 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 = 0.005018993 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 = 5.37188 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695079 -0.712392 -0.545091 2 6 0 0.695081 0.712391 -0.545092 3 6 0 1.817801 1.414419 -0.117435 4 6 0 2.915806 0.698110 0.384111 5 6 0 2.915804 -0.698118 0.384111 6 6 0 1.817797 -1.414423 -0.117434 7 6 0 -0.681018 -1.275093 -0.712309 8 6 0 -0.681016 1.275094 -0.712313 9 1 0 1.825108 2.502363 -0.115495 10 1 0 3.766796 1.241364 0.793796 11 1 0 3.766793 -1.241374 0.793796 12 1 0 1.825100 -2.502367 -0.115493 13 1 0 -0.793152 -2.295851 -0.316152 14 1 0 -0.985988 1.355775 -1.772382 15 16 0 -1.621629 0.000002 0.157531 16 8 0 -1.351715 0.000009 1.577824 17 8 0 -3.011068 -0.000003 -0.228436 18 1 0 -0.793148 2.295853 -0.316159 19 1 0 -0.985993 -1.355777 -1.772377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442686 1.391486 0.000000 4 C 2.790083 2.407331 1.403660 0.000000 5 C 2.407331 2.790083 2.433099 1.396228 0.000000 6 C 1.391486 2.442687 2.828842 2.433099 1.403660 7 C 1.496074 2.423159 3.719065 4.246506 3.804230 8 C 2.423159 1.496074 2.572426 3.804232 4.246507 9 H 3.434555 2.159980 1.087970 2.166693 3.417938 10 H 3.878817 3.392324 2.158442 1.089564 2.157224 11 H 3.392324 3.878818 3.417915 2.157224 1.089564 12 H 2.159980 3.434555 3.916793 3.417938 2.166693 13 H 2.185083 3.364041 4.541219 4.817732 4.098717 14 H 2.934203 2.178572 3.256305 4.506327 4.908454 15 S 2.523553 2.523553 3.729056 4.596413 4.596413 16 O 3.033752 3.033749 3.862679 4.485982 4.485984 17 O 3.787254 3.787256 5.032979 5.999200 5.999199 18 H 3.364041 2.185083 2.762874 4.098719 4.817735 19 H 2.178572 2.934204 4.274818 4.908454 4.506326 6 7 8 9 10 6 C 0.000000 7 C 2.572424 0.000000 8 C 3.719065 2.550187 0.000000 9 H 3.916793 4.572311 2.853600 0.000000 10 H 3.417915 5.327659 4.696012 2.487384 0.000000 11 H 2.158442 4.696010 5.327661 4.314222 2.482737 12 H 1.087970 2.853598 4.572310 5.004730 4.314222 13 H 2.762872 1.100664 3.594602 5.469772 5.876819 14 H 4.274817 2.852758 1.106012 3.458641 5.402528 15 S 3.729056 1.807550 1.807551 4.268061 5.566052 16 O 3.862684 2.705629 2.705625 4.384211 5.324924 17 O 5.032975 2.699837 2.699842 5.446391 6.966016 18 H 4.541220 3.594602 1.100664 2.634042 4.810097 19 H 3.256303 1.106012 2.852758 5.052997 5.993278 11 12 13 14 15 11 H 0.000000 12 H 2.487384 0.000000 13 H 4.810094 2.634038 0.000000 14 H 5.993277 5.052995 3.936009 0.000000 15 S 5.566052 4.268060 2.486301 2.442688 0.000000 16 O 5.324928 4.384218 3.028220 3.632594 1.445713 17 O 6.966014 5.446384 3.193394 2.884934 1.442051 18 H 5.876822 5.469772 4.591704 1.743995 2.486301 19 H 5.402527 3.458638 1.743995 2.711552 2.442686 16 17 18 19 16 O 0.000000 17 O 2.452759 0.000000 18 H 3.028212 3.193402 0.000000 19 H 3.632596 2.884928 3.936009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680708 0.7482698 0.6793456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7792692676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813992887773E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.001564294 -0.000130382 0.004695806 2 6 -0.001564344 0.000130280 0.004695808 3 6 -0.000196289 0.000192577 0.000148261 4 6 0.001255682 -0.000041529 -0.003347140 5 6 0.001255727 0.000041599 -0.003347100 6 6 -0.000196181 -0.000192597 0.000148294 7 6 -0.000655455 -0.002691716 0.005435729 8 6 -0.000655488 0.002691652 0.005435714 9 1 0.000022538 0.000012915 -0.000078512 10 1 0.000221273 -0.000012720 -0.000536869 11 1 0.000221280 0.000012732 -0.000536861 12 1 0.000022554 -0.000012917 -0.000078507 13 1 0.000008406 0.000066991 0.001087079 14 1 0.000144669 0.000937355 0.000556141 15 16 -0.001123755 0.000000067 -0.006078992 16 8 0.002092926 -0.000000156 -0.003621465 17 8 0.000557676 0.000000202 -0.006220603 18 1 0.000008405 -0.000066990 0.001087073 19 1 0.000144670 -0.000937362 0.000556147 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220603 RMS 0.002091879 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 = 0.005772708 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61594 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691771 -0.712621 -0.534483 2 6 0 0.691773 0.712619 -0.534485 3 6 0 1.817576 1.414812 -0.116902 4 6 0 2.919175 0.697993 0.376089 5 6 0 2.919173 -0.698001 0.376089 6 6 0 1.817572 -1.414817 -0.116901 7 6 0 -0.682169 -1.280997 -0.699961 8 6 0 -0.682166 1.280997 -0.699965 9 1 0 1.825756 2.502737 -0.116984 10 1 0 3.773716 1.241149 0.778486 11 1 0 3.773713 -1.241159 0.778486 12 1 0 1.825749 -2.502742 -0.116982 13 1 0 -0.792625 -2.295816 -0.286630 14 1 0 -0.982420 1.380621 -1.759457 15 16 0 -1.623045 0.000002 0.152711 16 8 0 -1.349046 0.000009 1.572122 17 8 0 -3.010404 -0.000002 -0.239538 18 1 0 -0.792620 2.295818 -0.286637 19 1 0 -0.982424 -1.380623 -1.759452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442904 1.391000 0.000000 4 C 2.789319 2.406382 1.403706 0.000000 5 C 2.406382 2.789320 2.433215 1.395994 0.000000 6 C 1.391000 2.442905 2.829629 2.433215 1.403706 7 C 1.496043 2.426851 3.722374 4.247818 3.803608 8 C 2.426850 1.496044 2.570327 3.803609 4.247820 9 H 3.434931 2.159802 1.087956 2.166976 3.418099 10 H 3.878078 3.391402 2.158324 1.089579 2.156958 11 H 3.391402 3.878079 3.417949 2.156958 1.089579 12 H 2.159802 3.434932 3.917562 3.418099 2.166976 13 H 2.184346 3.363860 4.539903 4.814514 4.095077 14 H 2.947056 2.179382 3.246403 4.499886 4.909547 15 S 2.517627 2.517627 3.729913 4.600962 4.600962 16 O 3.018371 3.018368 3.857715 4.487247 4.487249 17 O 3.781656 3.781658 5.032507 6.002174 6.002173 18 H 3.363860 2.184347 2.760092 4.095079 4.814516 19 H 2.179382 2.947057 4.283973 4.909547 4.499886 6 7 8 9 10 6 C 0.000000 7 C 2.570325 0.000000 8 C 3.722374 2.561994 0.000000 9 H 3.917562 4.576701 2.849946 0.000000 10 H 3.417949 5.329347 4.694922 2.487573 0.000000 11 H 2.158324 4.694921 5.329348 4.314297 2.482308 12 H 1.087956 2.849943 4.576701 5.005479 4.314297 13 H 2.760090 1.101318 3.602311 5.469078 5.873335 14 H 4.283972 2.880433 1.105713 3.441324 5.392721 15 S 3.729913 1.803679 1.803679 4.269736 5.572887 16 O 3.857720 2.692222 2.692218 4.381334 5.330383 17 O 5.032504 2.696964 2.696969 5.446757 6.971450 18 H 4.539904 3.602310 1.101318 2.632013 4.806063 19 H 3.246401 1.105713 2.880432 5.065971 5.994638 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 4.806060 2.632010 0.000000 14 H 5.994638 5.065969 3.965026 0.000000 15 S 5.572888 4.269736 2.480605 2.443951 0.000000 16 O 5.330386 4.381342 3.005890 3.624903 1.445614 17 O 6.971448 5.446752 3.192417 2.885999 1.441743 18 H 5.873338 5.469078 4.591634 1.744365 2.480605 19 H 5.392719 3.441322 1.744364 2.761245 2.443950 16 17 18 19 16 O 0.000000 17 O 2.458093 0.000000 18 H 3.005883 3.192424 0.000000 19 H 3.624905 2.885993 3.965026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763257 0.7491893 0.6784547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8740198177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824752350283E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.001138147 -0.000096916 0.004011144 2 6 -0.001138180 0.000096833 0.004011133 3 6 0.000008502 0.000101273 0.000275423 4 6 0.001466613 -0.000027421 -0.003212458 5 6 0.001466649 0.000027486 -0.003212427 6 6 0.000008588 -0.000101283 0.000275453 7 6 -0.000354108 -0.002246272 0.004609287 8 6 -0.000354114 0.002246222 0.004609258 9 1 0.000020884 0.000006586 -0.000027785 10 1 0.000229431 -0.000011548 -0.000522720 11 1 0.000229437 0.000011560 -0.000522714 12 1 0.000020897 -0.000006586 -0.000027780 13 1 0.000029511 0.000069500 0.000893407 14 1 0.000140996 0.000766084 0.000489759 15 16 -0.001866591 0.000000024 -0.004554910 16 8 0.000842065 -0.000000147 -0.002621250 17 8 0.000217059 0.000000196 -0.005855987 18 1 0.000029512 -0.000069500 0.000893400 19 1 0.000140997 -0.000766092 0.000489765 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855987 RMS 0.001791025 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 = 0.006348129 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 = 5.85998 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689050 -0.712806 -0.523974 2 6 0 0.689051 0.712805 -0.523975 3 6 0 1.817858 1.415054 -0.116031 4 6 0 2.923596 0.697887 0.367189 5 6 0 2.923594 -0.697895 0.367189 6 6 0 1.817855 -1.415059 -0.116029 7 6 0 -0.682831 -1.286508 -0.687781 8 6 0 -0.682828 1.286509 -0.687786 9 1 0 1.826505 2.502970 -0.117241 10 1 0 3.781989 1.240986 0.761407 11 1 0 3.781986 -1.240996 0.761408 12 1 0 1.826498 -2.502975 -0.117239 13 1 0 -0.791620 -2.295494 -0.258501 14 1 0 -0.978454 1.403863 -1.746458 15 16 0 -1.625252 0.000002 0.148553 16 8 0 -1.348606 0.000009 1.567441 17 8 0 -3.010177 -0.000002 -0.251540 18 1 0 -0.791615 2.295496 -0.258508 19 1 0 -0.978458 -1.403865 -1.746453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788803 2.405740 1.403739 0.000000 5 C 2.405739 2.788804 2.433250 1.395782 0.000000 6 C 1.390604 2.443035 2.830114 2.433250 1.403739 7 C 1.496002 2.430256 3.725424 4.249364 3.803384 8 C 2.430256 1.496002 2.568435 3.803385 4.249366 9 H 3.435179 2.159612 1.087951 2.167165 3.418160 10 H 3.877600 3.390788 2.158241 1.089589 2.156736 11 H 3.390788 3.877601 3.417938 2.156736 1.089589 12 H 2.159612 3.435179 3.918039 3.418159 2.167165 13 H 2.183520 3.363440 4.538485 4.811927 4.092264 14 H 2.958940 2.180046 3.236940 4.493539 4.910282 15 S 2.513241 2.513241 3.731942 4.607262 4.607262 16 O 3.005688 3.005686 3.855247 4.492143 4.492145 17 O 3.777114 3.777116 5.032958 6.006624 6.006623 18 H 3.363440 2.183520 2.757686 4.092266 4.811930 19 H 2.180046 2.958941 4.292315 4.910282 4.493539 6 7 8 9 10 6 C 0.000000 7 C 2.568434 0.000000 8 C 3.725425 2.573017 0.000000 9 H 3.918039 4.580658 2.846410 0.000000 10 H 3.417937 5.331321 4.694339 2.487679 0.000000 11 H 2.158241 4.694338 5.331323 4.314303 2.481982 12 H 1.087951 2.846408 4.580658 5.005945 4.314303 13 H 2.757684 1.101894 3.609275 5.468070 5.870673 14 H 4.292315 2.906250 1.105420 3.424935 5.383097 15 S 3.731942 1.800756 1.800756 4.272016 5.581567 16 O 3.855252 2.680375 2.680371 4.379989 5.339731 17 O 5.032955 2.694800 2.694804 5.447604 6.978512 18 H 4.538486 3.609275 1.101894 2.630124 4.803132 19 H 3.236939 1.105420 2.906249 5.077943 5.995537 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 H 4.803129 2.630122 0.000000 14 H 5.995537 5.077942 3.991763 0.000000 15 S 5.581567 4.272016 2.475872 2.445453 0.000000 16 O 5.339734 4.379996 2.985571 3.617975 1.445606 17 O 6.978510 5.447599 3.192386 2.886783 1.441558 18 H 5.870676 5.468071 4.590991 1.744681 2.475872 19 H 5.383096 3.424932 1.744681 2.807728 2.445452 16 17 18 19 16 O 0.000000 17 O 2.463637 0.000000 18 H 2.985564 3.192393 0.000000 19 H 3.617978 2.886777 3.991762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842483 0.7495401 0.6772122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9291454745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834044112335E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 -0.000779469 -0.000072893 0.003445577 2 6 -0.000779487 0.000072826 0.003445557 3 6 0.000192898 0.000035058 0.000335422 4 6 0.001620599 -0.000017949 -0.003076711 5 6 0.001620625 0.000018011 -0.003076687 6 6 0.000192962 -0.000035061 0.000335451 7 6 -0.000164762 -0.001768209 0.003941589 8 6 -0.000164757 0.001768163 0.003941552 9 1 0.000023132 0.000002143 0.000008531 10 1 0.000230070 -0.000010389 -0.000502814 11 1 0.000230074 0.000010398 -0.000502809 12 1 0.000023143 -0.000002143 0.000008535 13 1 0.000033875 0.000071384 0.000730187 14 1 0.000132096 0.000609343 0.000427133 15 16 -0.002233801 0.000000006 -0.003382540 16 8 -0.000383449 -0.000000138 -0.001803182 17 8 0.000040278 0.000000184 -0.005432109 18 1 0.000033877 -0.000071383 0.000730180 19 1 0.000132097 -0.000609350 0.000427139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432109 RMS 0.001561656 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 = 0.006618836 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10397 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686982 -0.712953 -0.513632 2 6 0 0.686983 0.712950 -0.513634 3 6 0 1.818718 1.415166 -0.114941 4 6 0 2.929029 0.697790 0.357485 5 6 0 2.929027 -0.697797 0.357486 6 6 0 1.818714 -1.415171 -0.114939 7 6 0 -0.683080 -1.291349 -0.675866 8 6 0 -0.683078 1.291349 -0.675870 9 1 0 1.827488 2.503084 -0.116450 10 1 0 3.791454 1.240883 0.742823 11 1 0 3.791452 -1.240892 0.742824 12 1 0 1.827481 -2.503089 -0.116448 13 1 0 -0.790421 -2.294814 -0.232243 14 1 0 -0.974204 1.424806 -1.733621 15 16 0 -1.628056 0.000002 0.145067 16 8 0 -1.350932 0.000008 1.563898 17 8 0 -3.010213 -0.000001 -0.264185 18 1 0 -0.790417 2.294816 -0.232251 19 1 0 -0.974208 -1.424809 -1.733616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443086 1.390282 0.000000 4 C 2.788515 2.405379 1.403782 0.000000 5 C 2.405378 2.788516 2.433226 1.395587 0.000000 6 C 1.390282 2.443086 2.830336 2.433225 1.403782 7 C 1.495972 2.433230 3.728116 4.251096 3.803609 8 C 2.433230 1.495972 2.566896 3.803610 4.251097 9 H 3.435317 2.159418 1.087955 2.167278 3.418135 10 H 3.877358 3.390448 2.158199 1.089593 2.156559 11 H 3.390448 3.877359 3.417906 2.156559 1.089593 12 H 2.159418 3.435317 3.918265 3.418135 2.167278 13 H 2.182701 3.362819 4.537104 4.810173 4.090543 14 H 2.969499 2.180516 3.228100 4.487372 4.910538 15 S 2.510297 2.510297 3.735042 4.615090 4.615090 16 O 2.996253 2.996251 3.855884 4.501154 4.501156 17 O 3.773562 3.773564 5.034237 6.012319 6.012318 18 H 3.362819 2.182701 2.755926 4.090545 4.810175 19 H 2.180516 2.969500 4.299535 4.910538 4.487371 6 7 8 9 10 6 C 0.000000 7 C 2.566894 0.000000 8 C 3.728117 2.582697 0.000000 9 H 3.918265 4.584061 2.843271 0.000000 10 H 3.417906 5.333511 4.694324 2.487704 0.000000 11 H 2.158199 4.694323 5.333512 4.314263 2.481775 12 H 1.087955 2.843270 4.584061 5.006173 4.314263 13 H 2.755925 1.102391 3.615092 5.466871 5.869028 14 H 4.299534 2.929351 1.105170 3.409897 5.373835 15 S 3.735043 1.798471 1.798471 4.274880 5.591797 16 O 3.855889 2.670238 2.670234 4.380789 5.353323 17 O 5.034234 2.693066 2.693070 5.448909 6.986883 18 H 4.537105 3.615092 1.102391 2.628728 4.801572 19 H 3.228099 1.105171 2.929351 5.088523 5.995849 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 4.801570 2.628726 0.000000 14 H 5.995849 5.088522 4.015406 0.000000 15 S 5.591798 4.274880 2.471877 2.446847 0.000000 16 O 5.353326 4.380795 2.967575 3.611870 1.445641 17 O 6.986882 5.448904 3.192908 2.886979 1.441473 18 H 5.869031 5.466872 4.589629 1.744937 2.471877 19 H 5.373834 3.409895 1.744937 2.849616 2.446846 16 17 18 19 16 O 0.000000 17 O 2.468826 0.000000 18 H 2.967569 3.192914 0.000000 19 H 3.611872 2.886974 4.015406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919030 0.7493135 0.6756484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9471177083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842194320379E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.000491795 -0.000054971 0.002995604 2 6 -0.000491807 0.000054917 0.002995586 3 6 0.000348832 -0.000008188 0.000342702 4 6 0.001710976 -0.000010816 -0.002943403 5 6 0.001710997 0.000010870 -0.002943387 6 6 0.000348879 0.000008190 0.000342733 7 6 -0.000031338 -0.001344318 0.003400829 8 6 -0.000031330 0.001344276 0.003400792 9 1 0.000028320 -0.000000923 0.000029636 10 1 0.000225155 -0.000009581 -0.000480503 11 1 0.000225158 0.000009589 -0.000480500 12 1 0.000028329 0.000000923 0.000029642 13 1 0.000032374 0.000068458 0.000597022 14 1 0.000121853 0.000476658 0.000368723 15 16 -0.002376542 -0.000000005 -0.002469845 16 8 -0.001483272 -0.000000128 -0.001139090 17 8 -0.000029018 0.000000170 -0.005012286 18 1 0.000032375 -0.000068457 0.000597015 19 1 0.000121853 -0.000476665 0.000368729 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012286 RMS 0.001397125 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 = 0.006471138 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 = 6.34792 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685578 -0.713061 -0.503547 2 6 0 0.685579 0.713059 -0.503549 3 6 0 1.820163 1.415178 -0.113778 4 6 0 2.935299 0.697701 0.347157 5 6 0 2.935298 -0.697708 0.347157 6 6 0 1.820160 -1.415183 -0.113777 7 6 0 -0.682953 -1.295401 -0.664355 8 6 0 -0.682950 1.295402 -0.664360 9 1 0 1.828820 2.503109 -0.114962 10 1 0 3.801817 1.240831 0.723151 11 1 0 3.801814 -1.240840 0.723151 12 1 0 1.828814 -2.503113 -0.114959 13 1 0 -0.789156 -2.293833 -0.208234 14 1 0 -0.969764 1.443052 -1.721206 15 16 0 -1.631270 0.000002 0.142267 16 8 0 -1.356224 0.000008 1.561552 17 8 0 -3.010354 -0.000001 -0.277192 18 1 0 -0.789152 2.293835 -0.208242 19 1 0 -0.969768 -1.443055 -1.721200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403839 0.000000 5 C 2.405239 2.788404 2.433162 1.395409 0.000000 6 C 1.390026 2.443074 2.830361 2.433161 1.403838 7 C 1.495946 2.435704 3.730411 4.252924 3.804225 8 C 2.435704 1.495946 2.565748 3.804226 4.252925 9 H 3.435368 2.159231 1.087966 2.167336 3.418051 10 H 3.877297 3.390320 2.158193 1.089594 2.156423 11 H 3.390320 3.877297 3.417868 2.156424 1.089594 12 H 2.159230 3.435368 3.918301 3.418051 2.167336 13 H 2.181946 3.362061 4.535882 4.809293 4.089943 14 H 2.978535 2.180766 3.219984 4.481427 4.910243 15 S 2.508649 2.508649 3.739073 4.624101 4.624102 16 O 2.990328 2.990325 3.859906 4.514278 4.514280 17 O 3.770889 3.770890 5.036201 6.018919 6.018918 18 H 3.362061 2.181946 2.754902 4.089944 4.809295 19 H 2.180766 2.978536 4.305464 4.910243 4.481427 6 7 8 9 10 6 C 0.000000 7 C 2.565747 0.000000 8 C 3.730411 2.590803 0.000000 9 H 3.918301 4.586885 2.840666 0.000000 10 H 3.417868 5.335804 4.694816 2.487668 0.000000 11 H 2.158193 4.694815 5.335805 4.314196 2.481672 12 H 1.087966 2.840665 4.586885 5.006222 4.314196 13 H 2.754901 1.102810 3.619659 5.465633 5.868421 14 H 4.305463 2.949292 1.104983 3.396442 5.365049 15 S 3.739074 1.796668 1.796668 4.278309 5.603169 16 O 3.859910 2.661962 2.661959 4.384144 5.371028 17 O 5.036199 2.691608 2.691612 5.450640 6.996143 18 H 4.535884 3.619659 1.102810 2.627979 4.801385 19 H 3.219982 1.104983 2.949291 5.097480 5.995508 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 4.801383 2.627978 0.000000 14 H 5.995508 5.097479 4.035593 0.000000 15 S 5.603170 4.278310 2.468539 2.447961 0.000000 16 O 5.371032 4.384151 2.952188 3.606692 1.445689 17 O 6.996142 5.450636 3.193766 2.886448 1.441464 18 H 5.868423 5.465634 4.587668 1.745139 2.468539 19 H 5.365049 3.396439 1.745139 2.886106 2.447960 16 17 18 19 16 O 0.000000 17 O 2.473282 0.000000 18 H 2.952183 3.193771 0.000000 19 H 3.606694 2.886443 4.035593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992036 0.7485495 0.6738192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309279968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849511460719E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 -0.000271105 -0.000040980 0.002646288 2 6 -0.000271111 0.000040938 0.002646268 3 6 0.000472473 -0.000033209 0.000313219 4 6 0.001744903 -0.000005149 -0.002814676 5 6 0.001744917 0.000005197 -0.002814662 6 6 0.000472509 0.000033213 0.000313252 7 6 0.000068185 -0.001004369 0.002975283 8 6 0.000068195 0.001004330 0.002975247 9 1 0.000034864 -0.000002912 0.000038197 10 1 0.000216783 -0.000009049 -0.000457531 11 1 0.000216785 0.000009055 -0.000457528 12 1 0.000034871 0.000002913 0.000038202 13 1 0.000029790 0.000061566 0.000493007 14 1 0.000112001 0.000371392 0.000317151 15 16 -0.002392925 -0.000000010 -0.001764318 16 8 -0.002390906 -0.000000116 -0.000619607 17 8 -0.000032020 0.000000154 -0.004637949 18 1 0.000029790 -0.000061565 0.000493001 19 1 0.000112002 -0.000371399 0.000317156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637949 RMS 0.001287135 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 = 0.005932989 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59189 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684787 -0.713135 -0.493797 2 6 0 0.684788 0.713133 -0.493799 3 6 0 1.822140 1.415125 -0.112681 4 6 0 2.942153 0.697623 0.336437 5 6 0 2.942151 -0.697630 0.336437 6 6 0 1.822137 -1.415130 -0.112679 7 6 0 -0.682487 -1.298683 -0.653336 8 6 0 -0.682484 1.298683 -0.653341 9 1 0 1.830558 2.503072 -0.113169 10 1 0 3.812707 1.240818 0.702880 11 1 0 3.812705 -1.240827 0.702881 12 1 0 1.830552 -2.503077 -0.113166 13 1 0 -0.787865 -2.292653 -0.186564 14 1 0 -0.965229 1.458582 -1.709377 15 16 0 -1.634722 0.000002 0.140125 16 8 0 -1.364299 0.000008 1.560338 17 8 0 -3.010467 0.000000 -0.290314 18 1 0 -0.787860 2.292655 -0.186572 19 1 0 -0.965233 -1.458586 -1.709371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405250 1.403903 0.000000 5 C 2.405249 2.788410 2.433077 1.395252 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 C 1.495914 2.437683 3.732321 4.254751 3.805118 8 C 2.437683 1.495914 2.564960 3.805119 4.254752 9 H 3.435355 2.159062 1.087980 2.167357 3.417935 10 H 3.877352 3.390335 2.158212 1.089590 2.156323 11 H 3.390334 3.877352 3.417831 2.156323 1.089590 12 H 2.159062 3.435355 3.918211 3.417935 2.167357 13 H 2.181278 3.361228 4.534888 4.809190 4.090312 14 H 2.986058 2.180799 3.212593 4.475717 4.909402 15 S 2.508095 2.508095 3.743845 4.633896 4.633896 16 O 2.987775 2.987773 3.867163 4.531019 4.531021 17 O 3.768935 3.768936 5.038673 6.026042 6.026041 18 H 3.361228 2.181278 2.754564 4.090313 4.809192 19 H 2.180799 2.986059 4.310114 4.909402 4.475717 6 7 8 9 10 6 C 0.000000 7 C 2.564959 0.000000 8 C 3.732322 2.597366 0.000000 9 H 3.918211 4.589174 2.838613 0.000000 10 H 3.417831 5.338086 4.695683 2.487597 0.000000 11 H 2.158212 4.695682 5.338087 4.314119 2.481645 12 H 1.087980 2.838612 4.589175 5.006150 4.314119 13 H 2.754563 1.103158 3.623077 5.464477 5.868713 14 H 4.310113 2.966088 1.104863 3.384563 5.356779 15 S 3.743846 1.795248 1.795248 4.282252 5.615229 16 O 3.867167 2.655527 2.655524 4.390111 5.392239 17 O 5.038672 2.690326 2.690329 5.452731 7.005839 18 H 4.534889 3.623077 1.103158 2.627884 4.802365 19 H 3.212592 1.104864 2.966088 5.104806 5.994535 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 4.802363 2.627884 0.000000 14 H 5.994535 5.104804 4.052430 0.000000 15 S 5.615230 4.282252 2.465799 2.448741 0.000000 16 O 5.392242 4.390117 2.939428 3.602462 1.445730 17 O 7.005838 5.452728 3.194837 2.885169 1.441511 18 H 5.868715 5.464478 4.585309 1.745300 2.465798 19 H 5.356778 3.384561 1.745299 2.917168 2.448740 16 17 18 19 16 O 0.000000 17 O 2.476849 0.000000 18 H 2.939424 3.194842 0.000000 19 H 3.602464 2.885165 4.052429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060461 0.7473355 0.6717985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8855881225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856251279462E-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=8.66D-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 -0.000108404 -0.000029932 0.002377479 2 6 -0.000108407 0.000029898 0.002377458 3 6 0.000563928 -0.000045805 0.000262531 4 6 0.001736488 -0.000000884 -0.002692338 5 6 0.001736500 0.000000924 -0.002692325 6 6 0.000563953 0.000045810 0.000262565 7 6 0.000141733 -0.000748655 0.002652928 8 6 0.000141742 0.000748622 0.002652898 9 1 0.000041283 -0.000004034 0.000038317 10 1 0.000206768 -0.000008590 -0.000434855 11 1 0.000206771 0.000008595 -0.000434853 12 1 0.000041289 0.000004035 0.000038322 13 1 0.000027779 0.000053525 0.000415187 14 1 0.000103152 0.000292260 0.000275023 15 16 -0.002344024 -0.000000009 -0.001227809 16 8 -0.003083756 -0.000000105 -0.000233788 17 8 0.000002274 0.000000135 -0.004326948 18 1 0.000027780 -0.000053524 0.000415181 19 1 0.000103152 -0.000292266 0.000275028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326948 RMS 0.001216319 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 = 0.005222887 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 = 6.83595 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684512 -0.713178 -0.484419 2 6 0 0.684513 0.713176 -0.484420 3 6 0 1.824555 1.415035 -0.111746 4 6 0 2.949338 0.697556 0.325538 5 6 0 2.949337 -0.697562 0.325539 6 6 0 1.824552 -1.415039 -0.111744 7 6 0 -0.681741 -1.301300 -0.642802 8 6 0 -0.681738 1.301299 -0.642807 9 1 0 1.832691 2.502999 -0.111390 10 1 0 3.823794 1.240830 0.682435 11 1 0 3.823791 -1.240838 0.682435 12 1 0 1.832685 -2.503004 -0.111387 13 1 0 -0.786548 -2.291361 -0.167001 14 1 0 -0.960687 1.471719 -1.698149 15 16 0 -1.638282 0.000002 0.138562 16 8 0 -1.374705 0.000007 1.560085 17 8 0 -3.010459 0.000000 -0.303393 18 1 0 -0.786543 2.291362 -0.167010 19 1 0 -0.960691 -1.471722 -1.698143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788483 2.405350 1.403969 0.000000 5 C 2.405350 2.788484 2.432985 1.395118 0.000000 6 C 1.389672 2.442924 2.830074 2.432985 1.403969 7 C 1.495867 2.439230 3.733900 4.256505 3.806167 8 C 2.439231 1.495867 2.564462 3.806167 4.256506 9 H 3.435297 2.158919 1.087995 2.167356 3.417806 10 H 3.877472 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877472 3.417796 2.156250 1.089585 12 H 2.158919 3.435297 3.918047 3.417806 2.167356 13 H 2.180695 3.360359 4.534124 4.809684 4.091408 14 H 2.992255 2.180644 3.205848 4.470227 4.908093 15 S 2.508406 2.508406 3.749161 4.644114 4.644115 16 O 2.988143 2.988141 3.877188 4.550607 4.550609 17 O 3.767520 3.767521 5.041469 6.033351 6.033350 18 H 3.360359 2.180695 2.754785 4.091409 4.809685 19 H 2.180644 2.992256 4.313655 4.908093 4.470227 6 7 8 9 10 6 C 0.000000 7 C 2.564462 0.000000 8 C 3.733901 2.602599 0.000000 9 H 3.918047 4.591019 2.837047 0.000000 10 H 3.417796 5.340273 4.696780 2.487513 0.000000 11 H 2.158246 4.696779 5.340274 4.314042 2.481668 12 H 1.087995 2.837046 4.591019 5.006003 4.314042 13 H 2.754784 1.103445 3.625546 5.463459 5.869681 14 H 4.313654 2.980134 1.104808 3.374063 5.348994 15 S 3.749162 1.794126 1.794126 4.286621 5.627586 16 O 3.877191 2.650719 2.650716 4.398429 5.416115 17 O 5.041468 2.689147 2.689149 5.455087 7.015592 18 H 4.534125 3.625546 1.103445 2.628359 4.804204 19 H 3.205847 1.104808 2.980134 5.110692 5.993028 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 4.804203 2.628358 0.000000 14 H 5.993027 5.110691 4.066387 0.000000 15 S 5.627587 4.286622 2.463567 2.449202 0.000000 16 O 5.416118 4.398435 2.929014 3.599088 1.445753 17 O 7.015591 5.455084 3.196047 2.883204 1.441594 18 H 5.869683 5.463460 4.582723 1.745431 2.463567 19 H 5.348994 3.374061 1.745431 2.943441 2.449201 16 17 18 19 16 O 0.000000 17 O 2.479565 0.000000 18 H 2.929010 3.196051 0.000000 19 H 3.599089 2.883200 4.066387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123850 0.7457820 0.6696593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8174858275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862595851040E-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=1.15D-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 0.000007653 -0.000021232 0.002168957 2 6 0.000007651 0.000021206 0.002168939 3 6 0.000626723 -0.000051136 0.000203493 4 6 0.001699971 0.000002242 -0.002577849 5 6 0.001699979 -0.000002210 -0.002577836 6 6 0.000626742 0.000051141 0.000203527 7 6 0.000194015 -0.000564657 0.002416123 8 6 0.000194024 0.000564629 0.002416098 9 1 0.000046670 -0.000004541 0.000033785 10 1 0.000196276 -0.000008090 -0.000413139 11 1 0.000196277 0.000008094 -0.000413137 12 1 0.000046674 0.000004541 0.000033791 13 1 0.000026675 0.000046540 0.000358865 14 1 0.000095425 0.000235154 0.000243106 15 16 -0.002265451 -0.000000009 -0.000827195 16 8 -0.003576751 -0.000000093 0.000038641 17 8 0.000055346 0.000000118 -0.004078142 18 1 0.000026676 -0.000046540 0.000358861 19 1 0.000095425 -0.000235159 0.000243110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078142 RMS 0.001169217 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 = 0.004582417 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 = 7.08009 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684641 -0.713195 -0.475405 2 6 0 0.684643 0.713192 -0.475406 3 6 0 1.827302 1.414924 -0.111023 4 6 0 2.956660 0.697500 0.314607 5 6 0 2.956658 -0.697506 0.314607 6 6 0 1.827299 -1.414928 -0.111021 7 6 0 -0.680776 -1.303393 -0.632669 8 6 0 -0.680773 1.303393 -0.632674 9 1 0 1.835165 2.502904 -0.109822 10 1 0 3.834837 1.240856 0.662095 11 1 0 3.834835 -1.240864 0.662096 12 1 0 1.835160 -2.502909 -0.109819 13 1 0 -0.785191 -2.290005 -0.149124 14 1 0 -0.956203 1.482953 -1.687422 15 16 0 -1.641867 0.000002 0.137477 16 8 0 -1.386916 0.000007 1.560576 17 8 0 -3.010272 0.000000 -0.316366 18 1 0 -0.785187 2.290007 -0.149132 19 1 0 -0.956208 -1.482957 -1.687416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389558 0.000000 4 C 2.788592 2.405500 1.404032 0.000000 5 C 2.405499 2.788592 2.432893 1.395006 0.000000 6 C 1.389558 2.442813 2.829852 2.432893 1.404032 7 C 1.495804 2.440433 3.735213 4.258150 3.807277 8 C 2.440433 1.495804 2.564176 3.807278 4.258151 9 H 3.435207 2.158801 1.088010 2.167343 3.417677 10 H 3.877622 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877623 3.417764 2.156199 1.089578 12 H 2.158801 3.435207 3.917841 3.417677 2.167343 13 H 2.180183 3.359474 4.533549 4.810580 4.092986 14 H 2.997403 2.180342 3.199619 4.464925 4.906426 15 S 2.509366 2.509365 3.754849 4.654495 4.654496 16 O 2.990856 2.990854 3.889399 4.572262 4.572264 17 O 3.766474 3.766475 5.044433 6.040605 6.040605 18 H 3.359474 2.180183 2.755417 4.092988 4.810581 19 H 2.180342 2.997403 4.316324 4.906426 4.464925 6 7 8 9 10 6 C 0.000000 7 C 2.564176 0.000000 8 C 3.735213 2.606785 0.000000 9 H 3.917841 4.592519 2.835868 0.000000 10 H 3.417764 5.342320 4.697986 2.487430 0.000000 11 H 2.158288 4.697985 5.342321 4.313971 2.481721 12 H 1.088010 2.835867 4.592519 5.005814 4.313971 13 H 2.755416 1.103686 3.627290 5.462581 5.871092 14 H 4.316323 2.992004 1.104807 3.364649 5.341621 15 S 3.754850 1.793226 1.793226 4.291320 5.639967 16 O 3.889403 2.647226 2.647224 4.408688 5.441845 17 O 5.044432 2.688017 2.688020 5.457605 7.025143 18 H 4.533550 3.627289 1.103686 2.629280 4.806602 19 H 3.199619 1.104807 2.992004 5.115433 5.991116 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 4.806601 2.629280 0.000000 14 H 5.991116 5.115431 4.078090 0.000000 15 S 5.639968 4.291321 2.461740 2.449395 0.000000 16 O 5.441848 4.408693 2.920496 3.596405 1.445756 17 O 7.025143 5.457603 3.197355 2.880650 1.441703 18 H 5.871094 5.462582 4.580011 1.745542 2.461740 19 H 5.341620 3.364647 1.745542 2.965910 2.449394 16 17 18 19 16 O 0.000000 17 O 2.481571 0.000000 18 H 2.920493 3.197359 0.000000 19 H 3.596407 2.880646 4.078090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182370 0.7439932 0.6674594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7328974237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868658593063E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 0.000088393 -0.000014495 0.002003995 2 6 0.000088393 0.000014476 0.002003977 3 6 0.000666013 -0.000052787 0.000144666 4 6 0.001646425 0.000004502 -0.002471865 5 6 0.001646429 -0.000004476 -0.002471853 6 6 0.000666026 0.000052791 0.000144700 7 6 0.000229526 -0.000436198 0.002244870 8 6 0.000229533 0.000436175 0.002244852 9 1 0.000050684 -0.000004684 0.000027287 10 1 0.000185838 -0.000007553 -0.000392837 11 1 0.000185839 0.000007557 -0.000392835 12 1 0.000050686 0.000004685 0.000027292 13 1 0.000026337 0.000041419 0.000318980 14 1 0.000088694 0.000195107 0.000220245 15 16 -0.002175595 -0.000000007 -0.000532241 16 8 -0.003904704 -0.000000081 0.000222056 17 8 0.000116452 0.000000100 -0.003880515 18 1 0.000026337 -0.000041419 0.000318976 19 1 0.000088695 -0.000195111 0.000220248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904704 RMS 0.001134430 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 = 0.004116209 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 = 7.32430 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685076 -0.713190 -0.466720 2 6 0 0.685077 0.713187 -0.466721 3 6 0 1.830289 1.414802 -0.110526 4 6 0 2.963990 0.697453 0.303723 5 6 0 2.963989 -0.697460 0.303723 6 6 0 1.830286 -1.414807 -0.110524 7 6 0 -0.679648 -1.305101 -0.622827 8 6 0 -0.679646 1.305100 -0.622832 9 1 0 1.837913 2.502797 -0.108558 10 1 0 3.845695 1.240892 0.642005 11 1 0 3.845693 -1.240900 0.642006 12 1 0 1.837908 -2.502802 -0.108555 13 1 0 -0.783780 -2.288607 -0.132472 14 1 0 -0.951820 1.492790 -1.677051 15 16 0 -1.645429 0.000002 0.136770 16 8 0 -1.400463 0.000007 1.561606 17 8 0 -3.009875 0.000001 -0.329230 18 1 0 -0.783775 2.288608 -0.132481 19 1 0 -0.951824 -1.492794 -1.677045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442690 1.389478 0.000000 4 C 2.788718 2.405676 1.404090 0.000000 5 C 2.405676 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442691 2.829609 2.432802 1.404090 7 C 1.495727 2.441378 3.736323 4.259673 3.808387 8 C 2.441378 1.495727 2.564033 3.808388 4.259674 9 H 3.435096 2.158707 1.088024 2.167323 3.417553 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417735 2.156166 1.089571 12 H 2.158707 3.435096 3.917612 3.417553 2.167323 13 H 2.179724 3.358575 4.533108 4.811715 4.094848 14 H 3.001778 2.179933 3.193777 4.459774 4.904510 15 S 2.510795 2.510795 3.760775 4.664874 4.664875 16 O 2.995367 2.995366 3.903259 4.595340 4.595342 17 O 3.765661 3.765662 5.047443 6.047655 6.047655 18 H 3.358575 2.179724 2.756330 4.094849 4.811716 19 H 2.179933 3.001779 4.318362 4.904510 4.459774 6 7 8 9 10 6 C 0.000000 7 C 2.564032 0.000000 8 C 3.736323 2.610201 0.000000 9 H 3.917612 4.593765 2.834971 0.000000 10 H 3.417734 5.344213 4.699217 2.487355 0.000000 11 H 2.158335 4.699217 5.344214 4.313907 2.481792 12 H 1.088024 2.834970 4.593765 5.005599 4.313907 13 H 2.756329 1.103891 3.628502 5.461812 5.872752 14 H 4.318361 3.002275 1.104846 3.356024 5.334569 15 S 3.760776 1.792488 1.792488 4.296259 5.652213 16 O 3.903262 2.644735 2.644733 4.420463 5.468788 17 O 5.047442 2.686902 2.686904 5.460196 7.034341 18 H 4.533110 3.628502 1.103891 2.630532 4.809317 19 H 3.193776 1.104846 3.002275 5.119329 5.988925 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 H 4.809316 2.630532 0.000000 14 H 5.988924 5.119327 4.088144 0.000000 15 S 5.652214 4.296260 2.460216 2.449378 0.000000 16 O 5.468790 4.420468 2.913409 3.594242 1.445741 17 O 7.034340 5.460194 3.198740 2.877608 1.441828 18 H 5.872754 5.461813 4.577215 1.745641 2.460216 19 H 5.334568 3.356022 1.745641 2.985583 2.449377 16 17 18 19 16 O 0.000000 17 O 2.483036 0.000000 18 H 2.913405 3.198743 0.000000 19 H 3.594243 2.877605 4.088143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236533 0.7420528 0.6652387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6370417051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874503793779E-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=7.96D-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 0.000143447 -0.000009360 0.001870174 2 6 0.000143447 0.000009344 0.001870160 3 6 0.000687076 -0.000052797 0.000090707 4 6 0.001583370 0.000006161 -0.002374266 5 6 0.001583372 -0.000006141 -0.002374252 6 6 0.000687085 0.000052801 0.000090740 7 6 0.000252452 -0.000348246 0.002120980 8 6 0.000252459 0.000348230 0.002120965 9 1 0.000053340 -0.000004654 0.000020415 10 1 0.000175658 -0.000007030 -0.000374160 11 1 0.000175658 0.000007032 -0.000374158 12 1 0.000053342 0.000004654 0.000020420 13 1 0.000026508 0.000038044 0.000291055 14 1 0.000082766 0.000167547 0.000204405 15 16 -0.002082980 -0.000000007 -0.000317120 16 8 -0.004106149 -0.000000071 0.000339264 17 8 0.000179877 0.000000086 -0.003720787 18 1 0.000026508 -0.000038044 0.000291052 19 1 0.000082766 -0.000167550 0.000204408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106149 RMS 0.001105212 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 = 0.003814337 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56856 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685734 -0.713167 -0.458319 2 6 0 0.685735 0.713164 -0.458321 3 6 0 1.833442 1.414674 -0.110245 4 6 0 2.971251 0.697416 0.292919 5 6 0 2.971249 -0.697423 0.292920 6 6 0 1.833440 -1.414678 -0.110243 7 6 0 -0.678402 -1.306537 -0.613168 8 6 0 -0.678399 1.306536 -0.613173 9 1 0 1.840869 2.502682 -0.107622 10 1 0 3.856295 1.240933 0.622214 11 1 0 3.856293 -1.240941 0.622215 12 1 0 1.840864 -2.502687 -0.107618 13 1 0 -0.782301 -2.287169 -0.116643 14 1 0 -0.947558 1.501660 -1.666889 15 16 0 -1.648943 0.000002 0.136353 16 8 0 -1.414978 0.000006 1.563007 17 8 0 -3.009250 0.000001 -0.342006 18 1 0 -0.782296 2.287171 -0.116652 19 1 0 -0.947562 -1.501664 -1.666882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788851 2.405866 1.404139 0.000000 5 C 2.405866 2.788852 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829352 2.432714 1.404139 7 C 1.495638 2.442139 3.737283 4.261078 3.809458 8 C 2.442139 1.495638 2.563977 3.809459 4.261079 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877953 3.390951 2.158383 1.089564 2.156146 11 H 3.390951 3.877954 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917368 3.417435 2.167298 13 H 2.179300 3.357659 4.532747 4.812966 4.096849 14 H 3.005618 2.179451 3.188208 4.454740 4.902434 15 S 2.512560 2.512560 3.766844 4.675156 4.675157 16 O 3.001228 3.001226 3.918328 4.619362 4.619364 17 O 3.764976 3.764976 5.050414 6.054412 6.054412 18 H 3.357660 2.179300 2.757423 4.096850 4.812967 19 H 2.179451 3.005619 4.319969 4.902434 4.454740 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737283 2.613073 0.000000 9 H 3.917368 4.594829 2.834265 0.000000 10 H 3.417706 5.345957 4.700419 2.487290 0.000000 11 H 2.158383 4.700419 5.345958 4.313851 2.481874 12 H 1.088037 2.834265 4.594829 5.005369 4.313851 13 H 2.757422 1.104071 3.629333 5.461115 5.874520 14 H 4.319968 3.011435 1.104914 3.347937 5.327755 15 S 3.766845 1.791864 1.791864 4.301362 5.664240 16 O 3.918331 2.642979 2.642978 4.433388 5.496482 17 O 5.050413 2.685781 2.685783 5.462783 7.043106 18 H 4.532748 3.629333 1.104071 2.632019 4.812179 19 H 3.188207 1.104914 3.011435 5.122638 5.986555 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 H 4.812178 2.632018 0.000000 14 H 5.986555 5.122637 4.097047 0.000000 15 S 5.664241 4.301363 2.458908 2.449203 0.000000 16 O 5.496485 4.433393 2.907349 3.592447 1.445712 17 O 7.043106 5.462782 3.200194 2.874172 1.441965 18 H 5.874522 5.461116 4.574341 1.745730 2.458908 19 H 5.327754 3.347935 1.745730 3.003323 2.449203 16 17 18 19 16 O 0.000000 17 O 2.484105 0.000000 18 H 2.907347 3.200196 0.000000 19 H 3.592448 2.874170 4.097047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286946 0.7400222 0.6630229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5338660377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880166223598E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.000180224 -0.000005503 0.001758780 2 6 0.000180225 0.000005491 0.001758767 3 6 0.000694479 -0.000052160 0.000043570 4 6 0.001515630 0.000007386 -0.002284417 5 6 0.001515631 -0.000007370 -0.002284403 6 6 0.000694484 0.000052163 0.000043601 7 6 0.000266288 -0.000288721 0.002029894 8 6 0.000266294 0.000288708 0.002029885 9 1 0.000054821 -0.000004552 0.000013987 10 1 0.000165811 -0.000006555 -0.000357107 11 1 0.000165811 0.000006557 -0.000357105 12 1 0.000054822 0.000004553 0.000013992 13 1 0.000026947 0.000036002 0.000271531 14 1 0.000077483 0.000148804 0.000193579 15 16 -0.001991200 -0.000000005 -0.000161110 16 8 -0.004214795 -0.000000061 0.000408803 17 8 0.000242616 0.000000071 -0.003587356 18 1 0.000026947 -0.000036001 0.000271529 19 1 0.000077483 -0.000148807 0.000193581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214795 RMS 0.001078140 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 = 0.003630623 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 = 7.81284 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686555 -0.713131 -0.450157 2 6 0 0.686556 0.713128 -0.450159 3 6 0 1.836705 1.414542 -0.110161 4 6 0 2.978398 0.697386 0.282204 5 6 0 2.978396 -0.697393 0.282205 6 6 0 1.836703 -1.414546 -0.110158 7 6 0 -0.677070 -1.307789 -0.603606 8 6 0 -0.677068 1.307788 -0.603611 9 1 0 1.843974 2.502562 -0.107001 10 1 0 3.866605 1.240977 0.602724 11 1 0 3.866603 -1.240985 0.602725 12 1 0 1.843969 -2.502566 -0.106997 13 1 0 -0.780747 -2.285689 -0.101318 14 1 0 -0.943424 1.509897 -1.656816 15 16 0 -1.652398 0.000002 0.136156 16 8 0 -1.430190 0.000006 1.564651 17 8 0 -3.008390 0.000001 -0.354723 18 1 0 -0.780743 2.285691 -0.101327 19 1 0 -0.943428 -1.509901 -1.656809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788988 2.406063 1.404181 0.000000 5 C 2.406063 2.788989 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 C 1.495539 2.442771 3.738133 4.262374 3.810470 8 C 2.442771 1.495539 2.563970 3.810470 4.262374 9 H 3.434830 2.158575 1.088049 2.167269 3.417324 10 H 3.878120 3.391150 2.158430 1.089558 2.156137 11 H 3.391150 3.878121 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 H 2.178899 3.356721 4.532421 4.814249 4.098894 14 H 3.009104 2.178921 3.182821 4.449792 4.900265 15 S 2.514562 2.514561 3.772987 4.685289 4.685290 16 O 3.008093 3.008092 3.934274 4.643992 4.643993 17 O 3.764343 3.764344 5.053284 6.060829 6.060829 18 H 3.356721 2.178899 2.758625 4.098895 4.814251 19 H 2.178921 3.009105 4.321299 4.900266 4.449792 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738133 2.615577 0.000000 9 H 3.917116 4.595765 2.833683 0.000000 10 H 3.417676 5.347562 4.701560 2.487235 0.000000 11 H 2.158430 4.701559 5.347563 4.313801 2.481962 12 H 1.088049 2.833682 4.595765 5.005128 4.313801 13 H 2.758625 1.104233 3.629894 5.460452 5.876303 14 H 4.321298 3.019859 1.105004 3.340194 5.321110 15 S 3.772988 1.791320 1.791320 4.306570 5.676010 16 O 3.934277 2.641752 2.641751 4.447174 5.524613 17 O 5.053284 2.684643 2.684645 5.465310 7.051403 18 H 4.532422 3.629894 1.104233 2.633668 4.815075 19 H 3.182820 1.105004 3.019859 5.125561 5.984082 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.815075 2.633668 0.000000 14 H 5.984081 5.125559 4.105181 0.000000 15 S 5.676011 4.306571 2.457754 2.448913 0.000000 16 O 5.524616 4.447179 2.902005 3.590899 1.445674 17 O 7.051403 5.465309 3.201716 2.870421 1.442109 18 H 5.876304 5.460454 4.571380 1.745813 2.457754 19 H 5.321109 3.340192 1.745813 3.019798 2.448912 16 17 18 19 16 O 0.000000 17 O 2.484897 0.000000 18 H 2.902003 3.201718 0.000000 19 H 3.590900 2.870418 4.105181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334169 0.7379445 0.6608279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4262159058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885664565597E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-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 0.000204164 -0.000002634 0.001663807 2 6 0.000204165 0.000002625 0.001663795 3 6 0.000691930 -0.000051301 0.000003674 4 6 0.001446167 0.000008346 -0.002201421 5 6 0.001446166 -0.000008334 -0.002201406 6 6 0.000691935 0.000051303 0.000003703 7 6 0.000273653 -0.000248704 0.001960815 8 6 0.000273658 0.000248696 0.001960809 9 1 0.000055350 -0.000004438 0.000008337 10 1 0.000156352 -0.000006142 -0.000341576 11 1 0.000156352 0.000006143 -0.000341574 12 1 0.000055351 0.000004438 0.000008342 13 1 0.000027497 0.000034907 0.000257734 14 1 0.000072716 0.000136099 0.000186169 15 16 -0.001901756 -0.000000006 -0.000048399 16 8 -0.004257091 -0.000000053 0.000444649 17 8 0.000303179 0.000000060 -0.003471360 18 1 0.000027497 -0.000034907 0.000257732 19 1 0.000072716 -0.000136101 0.000186170 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257091 RMS 0.001051693 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 = 0.003529095 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 = 8.05713 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687494 -0.713084 -0.442195 2 6 0 0.687496 0.713081 -0.442197 3 6 0 1.840036 1.414406 -0.110251 4 6 0 2.985406 0.697363 0.271573 5 6 0 2.985405 -0.697369 0.271574 6 6 0 1.840033 -1.414411 -0.110249 7 6 0 -0.675676 -1.308919 -0.594074 8 6 0 -0.675673 1.308918 -0.594079 9 1 0 1.847183 2.502438 -0.106667 10 1 0 3.876614 1.241023 0.583510 11 1 0 3.876612 -1.241031 0.583511 12 1 0 1.847178 -2.502442 -0.106662 13 1 0 -0.779117 -2.284159 -0.086265 14 1 0 -0.939418 1.517746 -1.646740 15 16 0 -1.655787 0.000002 0.136127 16 8 0 -1.445904 0.000006 1.566440 17 8 0 -3.007292 0.000001 -0.367403 18 1 0 -0.779112 2.284161 -0.086274 19 1 0 -0.939422 -1.517750 -1.646734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789126 2.406265 1.404214 0.000000 5 C 2.406264 2.789127 2.432541 1.394731 0.000000 6 C 1.389386 2.442285 2.828817 2.432541 1.404214 7 C 1.495433 2.443315 3.738902 4.263571 3.811411 8 C 2.443315 1.495433 2.563983 3.811412 4.263571 9 H 3.434681 2.158530 1.088061 2.167236 3.417218 10 H 3.878285 3.391353 2.158476 1.089552 2.156136 11 H 3.391353 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916857 3.417218 2.167237 13 H 2.178511 3.355754 4.532099 4.815512 4.100924 14 H 3.012370 2.178361 3.177552 4.444907 4.898051 15 S 2.516727 2.516727 3.779156 4.695246 4.695246 16 O 3.015709 3.015708 3.950851 4.668994 4.668995 17 O 3.763712 3.763712 5.056012 6.066880 6.066880 18 H 3.355755 2.178511 2.759888 4.100925 4.815513 19 H 2.178361 3.012371 4.322465 4.898051 4.444907 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738903 2.617837 0.000000 9 H 3.916857 4.596610 2.833172 0.000000 10 H 3.417645 5.349043 4.702622 2.487188 0.000000 11 H 2.158476 4.702621 5.349044 4.313756 2.482054 12 H 1.088061 2.833172 4.596610 5.004880 4.313755 13 H 2.759888 1.104384 3.630259 5.459796 5.878039 14 H 4.322464 3.027821 1.105108 3.332655 5.314580 15 S 3.779156 1.790834 1.790834 4.311836 5.687508 16 O 3.950854 2.640901 2.640900 4.461600 5.552971 17 O 5.056011 2.683483 2.683485 5.467732 7.059217 18 H 4.532100 3.630259 1.104384 2.635429 4.817939 19 H 3.177552 1.105109 3.027821 5.128244 5.981557 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.817938 2.635429 0.000000 14 H 5.981557 5.128242 4.112817 0.000000 15 S 5.687509 4.311837 2.456705 2.448540 0.000000 16 O 5.552973 4.461604 2.897145 3.589511 1.445630 17 O 7.059216 5.467731 3.203309 2.866418 1.442258 18 H 5.878040 5.459797 4.568319 1.745893 2.456705 19 H 5.314579 3.332653 1.745893 3.035496 2.448539 16 17 18 19 16 O 0.000000 17 O 2.485494 0.000000 18 H 2.897143 3.203311 0.000000 19 H 3.589512 2.866416 4.112817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378674 0.7358494 0.6586632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3160985517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891009205885E-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 0.000219117 -0.000000530 0.001581105 2 6 0.000219118 0.000000524 0.001581095 3 6 0.000682241 -0.000050383 -0.000029393 4 6 0.001376837 0.000009100 -0.002124346 5 6 0.001376836 -0.000009092 -0.002124332 6 6 0.000682242 0.000050385 -0.000029364 7 6 0.000276488 -0.000221795 0.001906068 8 6 0.000276492 0.000221790 0.001906064 9 1 0.000055142 -0.000004325 0.000003563 10 1 0.000147297 -0.000005793 -0.000327388 11 1 0.000147297 0.000005794 -0.000327386 12 1 0.000055143 0.000004326 0.000003567 13 1 0.000028040 0.000034457 0.000247740 14 1 0.000068398 0.000127451 0.000181008 15 16 -0.001815170 -0.000000004 0.000032842 16 8 -0.004252650 -0.000000045 0.000456989 17 8 0.000360693 0.000000049 -0.003366581 18 1 0.000028041 -0.000034456 0.000247739 19 1 0.000068398 -0.000127452 0.000181009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252650 RMS 0.001025293 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 = 0.003484013 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 = 8.30143 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688520 -0.713028 -0.434400 2 6 0 0.688521 0.713025 -0.434402 3 6 0 1.843402 1.414269 -0.110493 4 6 0 2.992265 0.697344 0.261016 5 6 0 2.992263 -0.697351 0.261017 6 6 0 1.843400 -1.414274 -0.110491 7 6 0 -0.674237 -1.309971 -0.584527 8 6 0 -0.674234 1.309971 -0.584533 9 1 0 1.850457 2.502311 -0.106583 10 1 0 3.886326 1.241071 0.564541 11 1 0 3.886324 -1.241078 0.564543 12 1 0 1.850452 -2.502316 -0.106579 13 1 0 -0.777411 -2.282571 -0.071318 14 1 0 -0.935535 1.525379 -1.636597 15 16 0 -1.659109 0.000002 0.136225 16 8 0 -1.461982 0.000006 1.568305 17 8 0 -3.005955 0.000001 -0.380063 18 1 0 -0.777406 2.282573 -0.071327 19 1 0 -0.935539 -1.525384 -1.636590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789264 2.406468 1.404238 0.000000 5 C 2.406468 2.789265 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 C 1.495321 2.443801 3.739612 4.264680 3.812280 8 C 2.443801 1.495321 2.563998 3.812280 4.264680 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391560 2.158520 1.089546 2.156143 11 H 3.391560 3.878447 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 H 2.178129 3.354756 4.531757 4.816720 4.102903 14 H 3.015510 2.177786 3.172354 4.440066 4.895822 15 S 2.519005 2.519005 3.785315 4.705012 4.705013 16 O 3.023888 3.023887 3.967879 4.694209 4.694210 17 O 3.763045 3.763045 5.058566 6.072554 6.072554 18 H 3.354756 2.178129 2.761181 4.102904 4.816722 19 H 2.177786 3.015511 4.323546 4.895822 4.440066 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739613 2.619942 0.000000 9 H 3.916593 4.597391 2.832698 0.000000 10 H 3.417612 5.350412 4.703598 2.487147 0.000000 11 H 2.158520 4.703597 5.350413 4.313714 2.482149 12 H 1.088072 2.832698 4.597391 5.004626 4.313714 13 H 2.761181 1.104527 3.630481 5.459123 5.879695 14 H 4.323545 3.035513 1.105223 3.325220 5.308125 15 S 3.785315 1.790387 1.790387 4.317124 5.698733 16 O 3.967882 2.640316 2.640315 4.476497 5.581414 17 O 5.058565 2.682302 2.682303 5.470016 7.066546 18 H 4.531758 3.630481 1.104527 2.637270 4.820732 19 H 3.172353 1.105223 3.035513 5.130791 5.979016 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 4.820731 2.637270 0.000000 14 H 5.979016 5.130790 4.120144 0.000000 15 S 5.698734 4.317125 2.455729 2.448108 0.000000 16 O 5.581416 4.476501 2.892604 3.588217 1.445584 17 O 7.066546 5.470016 3.204976 2.862218 1.442410 18 H 5.879696 5.459124 4.565144 1.745971 2.455729 19 H 5.308124 3.325218 1.745971 3.050763 2.448107 16 17 18 19 16 O 0.000000 17 O 2.485959 0.000000 18 H 2.892602 3.204977 0.000000 19 H 3.588218 2.862216 4.120144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420836 0.7337569 0.6565348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2049159363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896206356343E-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 0.000227797 0.000000981 0.001507768 2 6 0.000227799 -0.000000985 0.001507759 3 6 0.000667528 -0.000049459 -0.000056373 4 6 0.001308752 0.000009694 -0.002052303 5 6 0.001308749 -0.000009689 -0.002052288 6 6 0.000667529 0.000049460 -0.000056346 7 6 0.000276166 -0.000203557 0.001860376 8 6 0.000276170 0.000203555 0.001860375 9 1 0.000054382 -0.000004221 -0.000000371 10 1 0.000138656 -0.000005503 -0.000314363 11 1 0.000138656 0.000005504 -0.000314361 12 1 0.000054382 0.000004221 -0.000000367 13 1 0.000028510 0.000034438 0.000240201 14 1 0.000064471 0.000121464 0.000177291 15 16 -0.001731634 -0.000000003 0.000091237 16 8 -0.004215606 -0.000000039 0.000453093 17 8 0.000414711 0.000000040 -0.003268820 18 1 0.000028511 -0.000034437 0.000240201 19 1 0.000064471 -0.000121465 0.000177292 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215606 RMS 0.000998796 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 = 0.003479628 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 = 8.54574 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689608 -0.712966 -0.426744 2 6 0 0.689610 0.712963 -0.426746 3 6 0 1.846782 1.414130 -0.110867 4 6 0 2.998967 0.697330 0.250523 5 6 0 2.998965 -0.697337 0.250524 6 6 0 1.846779 -1.414134 -0.110864 7 6 0 -0.672765 -1.310976 -0.574934 8 6 0 -0.672762 1.310975 -0.574939 9 1 0 1.853768 2.502182 -0.106717 10 1 0 3.895748 1.241118 0.545784 11 1 0 3.895746 -1.241125 0.545786 12 1 0 1.853763 -2.502187 -0.106712 13 1 0 -0.775632 -2.280919 -0.056366 14 1 0 -0.931768 1.532915 -1.626341 15 16 0 -1.662364 0.000002 0.136420 16 8 0 -1.478324 0.000006 1.570192 17 8 0 -3.004381 0.000002 -0.392713 18 1 0 -0.775628 2.280921 -0.056376 19 1 0 -0.931772 -1.532920 -1.626334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789402 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828264 2.432369 1.404255 7 C 1.495205 2.444249 3.740278 4.265711 3.813075 8 C 2.444249 1.495205 2.564002 3.813075 4.265711 9 H 3.434365 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878607 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 H 2.177748 3.353721 4.531381 4.817858 4.104815 14 H 3.018588 2.177203 3.167193 4.435256 4.893599 15 S 2.521359 2.521358 3.791439 4.714583 4.714583 16 O 3.032493 3.032492 3.985227 4.719525 4.719526 17 O 3.762318 3.762318 5.060926 6.077845 6.077845 18 H 3.353722 2.177749 2.762486 4.104815 4.817859 19 H 2.177203 3.018589 4.324593 4.893600 4.435256 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740278 2.621951 0.000000 9 H 3.916325 4.598127 2.832236 0.000000 10 H 3.417576 5.351682 4.704486 2.487111 0.000000 11 H 2.158561 4.704485 5.351683 4.313674 2.482243 12 H 1.088083 2.832236 4.598127 5.004369 4.313674 13 H 2.762486 1.104665 3.630593 5.458419 5.881252 14 H 4.324592 3.043067 1.105345 3.317822 5.301715 15 S 3.791440 1.789970 1.789970 4.322407 5.709689 16 O 3.985229 2.639917 2.639916 4.491741 5.609850 17 O 5.060926 2.681100 2.681101 5.472139 7.073395 18 H 4.531382 3.630593 1.104665 2.639168 4.823436 19 H 3.167193 1.105345 3.043067 5.133275 5.976482 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 4.823436 2.639169 0.000000 14 H 5.976481 5.133274 4.127291 0.000000 15 S 5.709690 4.322408 2.454804 2.447635 0.000000 16 O 5.609852 4.491745 2.888267 3.586971 1.445536 17 O 7.073395 5.472138 3.206719 2.857864 1.442564 18 H 5.881253 5.458420 4.561841 1.746048 2.454804 19 H 5.301715 3.317821 1.746048 3.065835 2.447635 16 17 18 19 16 O 0.000000 17 O 2.486332 0.000000 18 H 2.888266 3.206721 0.000000 19 H 3.586971 2.857862 4.127291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460951 0.7316805 0.6544461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0936429575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= 0.000394 0.000000 0.000156 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901260143235E-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 0.000232090 0.000002050 0.001441711 2 6 0.000232091 -0.000002051 0.001441703 3 6 0.000649388 -0.000048543 -0.000078108 4 6 0.001242546 0.000010178 -0.001984504 5 6 0.001242544 -0.000010175 -0.001984491 6 6 0.000649386 0.000048545 -0.000078082 7 6 0.000273648 -0.000190958 0.001820197 8 6 0.000273652 0.000190958 0.001820197 9 1 0.000053219 -0.000004125 -0.000003553 10 1 0.000130425 -0.000005263 -0.000302326 11 1 0.000130424 0.000005263 -0.000302323 12 1 0.000053219 0.000004125 -0.000003549 13 1 0.000028872 0.000034706 0.000234195 14 1 0.000060892 0.000117181 0.000174472 15 16 -0.001651201 -0.000000003 0.000133041 16 8 -0.004155986 -0.000000033 0.000438100 17 8 0.000465027 0.000000033 -0.003175347 18 1 0.000028872 -0.000034705 0.000234195 19 1 0.000060892 -0.000117181 0.000174472 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155986 RMS 0.000972229 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 = 0.003506433 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79004 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690743 -0.712898 -0.419207 2 6 0 0.690745 0.712895 -0.419209 3 6 0 1.850158 1.413989 -0.111353 4 6 0 3.005511 0.697320 0.240083 5 6 0 3.005509 -0.697327 0.240084 6 6 0 1.850155 -1.413994 -0.111350 7 6 0 -0.671269 -1.311953 -0.565274 8 6 0 -0.671266 1.311953 -0.565279 9 1 0 1.857092 2.502052 -0.107034 10 1 0 3.904889 1.241165 0.527208 11 1 0 3.904887 -1.241173 0.527210 12 1 0 1.857087 -2.502056 -0.107029 13 1 0 -0.773786 -2.279198 -0.041336 14 1 0 -0.928109 1.540432 -1.615943 15 16 0 -1.665551 0.000002 0.136689 16 8 0 -1.494860 0.000006 1.572065 17 8 0 -3.002571 0.000002 -0.405357 18 1 0 -0.773781 2.279200 -0.041345 19 1 0 -0.928113 -1.540437 -1.615937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406876 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 C 1.495085 2.444673 3.740909 4.266671 3.813799 8 C 2.444673 1.495085 2.563989 3.813799 4.266672 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878763 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878763 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416925 2.167120 13 H 2.177367 3.352649 4.530962 4.818915 4.106652 14 H 3.021648 2.176620 3.162048 4.430466 4.891396 15 S 2.523761 2.523761 3.797512 4.723956 4.723956 16 O 3.041424 3.041423 4.002798 4.744867 4.744868 17 O 3.761513 3.761514 5.063079 6.082753 6.082753 18 H 3.352650 2.177367 2.763793 4.106652 4.818916 19 H 2.176620 3.021648 4.325644 4.891396 4.430466 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740909 2.623906 0.000000 9 H 3.916054 4.598829 2.831770 0.000000 10 H 3.417537 5.352864 4.705288 2.487080 0.000000 11 H 2.158599 4.705288 5.352864 4.313636 2.482338 12 H 1.088093 2.831770 4.598829 5.004108 4.313636 13 H 2.763792 1.104800 3.630618 5.457672 5.882704 14 H 4.325643 3.050570 1.105471 3.310417 5.295331 15 S 3.797512 1.789574 1.789574 4.327663 5.720384 16 O 4.002800 2.639650 2.639650 4.507238 5.638217 17 O 5.063079 2.679882 2.679882 5.474082 7.079771 18 H 4.530963 3.630618 1.104800 2.641112 4.826047 19 H 3.162047 1.105471 3.050570 5.135744 5.973968 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.826046 2.641113 0.000000 14 H 5.973967 5.135743 4.134341 0.000000 15 S 5.720384 4.327664 2.453914 2.447134 0.000000 16 O 5.638219 4.507241 2.884056 3.585738 1.445489 17 O 7.079771 5.474082 3.208542 2.853390 1.442718 18 H 5.882705 5.457673 4.558398 1.746125 2.453913 19 H 5.295330 3.310416 1.746125 3.080869 2.447134 16 17 18 19 16 O 0.000000 17 O 2.486642 0.000000 18 H 2.884055 3.208543 0.000000 19 H 3.585738 2.853389 4.134341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499251 0.7296293 0.6523993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9829555669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906173643438E-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=3.78D-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 0.000233327 0.000002764 0.001381418 2 6 0.000233329 -0.000002764 0.001381413 3 6 0.000628954 -0.000047636 -0.000095424 4 6 0.001178575 0.000010560 -0.001920267 5 6 0.001178571 -0.000010559 -0.001920254 6 6 0.000628951 0.000047637 -0.000095399 7 6 0.000269613 -0.000181957 0.001783204 8 6 0.000269615 0.000181958 0.001783207 9 1 0.000051772 -0.000004035 -0.000006090 10 1 0.000122589 -0.000005065 -0.000291124 11 1 0.000122589 0.000005065 -0.000291122 12 1 0.000051772 0.000004035 -0.000006086 13 1 0.000029112 0.000035159 0.000229103 14 1 0.000057618 0.000113954 0.000172187 15 16 -0.001573849 -0.000000002 0.000162768 16 8 -0.004080840 -0.000000028 0.000415632 17 8 0.000511574 0.000000026 -0.003084455 18 1 0.000029112 -0.000035158 0.000229103 19 1 0.000057618 -0.000113954 0.000172187 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080840 RMS 0.000945673 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 = 0.003556041 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03435 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691912 -0.712825 -0.411771 2 6 0 0.691914 0.712822 -0.411773 3 6 0 1.853517 1.413848 -0.111937 4 6 0 3.011896 0.697314 0.229686 5 6 0 3.011895 -0.697320 0.229687 6 6 0 1.853515 -1.413852 -0.111934 7 6 0 -0.669755 -1.312916 -0.555534 8 6 0 -0.669752 1.312915 -0.555540 9 1 0 1.860414 2.501920 -0.107509 10 1 0 3.913759 1.241213 0.508787 11 1 0 3.913757 -1.241220 0.508789 12 1 0 1.860409 -2.501925 -0.107504 13 1 0 -0.771877 -2.277402 -0.026180 14 1 0 -0.924549 1.547982 -1.605384 15 16 0 -1.668672 0.000002 0.137017 16 8 0 -1.511540 0.000006 1.573895 17 8 0 -3.000527 0.000002 -0.417996 18 1 0 -0.771873 2.277404 -0.026190 19 1 0 -0.924553 -1.547986 -1.605378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441713 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432195 1.404268 7 C 1.494963 2.445082 3.741513 4.267569 3.814456 8 C 2.445082 1.494963 2.563954 3.814457 4.267570 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392185 2.158634 1.089532 2.156192 11 H 3.392185 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915781 3.416833 2.167076 13 H 2.176984 3.351538 4.530494 4.819891 4.108414 14 H 3.024717 2.176041 3.156902 4.425689 4.889219 15 S 2.526192 2.526192 3.803518 4.733133 4.733133 16 O 3.050606 3.050605 4.020521 4.770180 4.770181 17 O 3.760621 3.760621 5.065015 6.087280 6.087280 18 H 3.351539 2.176984 2.765096 4.108414 4.819892 19 H 2.176041 3.024718 4.326720 4.889220 4.425689 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741513 2.625831 0.000000 9 H 3.915781 4.599506 2.831290 0.000000 10 H 3.417495 5.353966 4.706008 2.487053 0.000000 11 H 2.158634 4.706008 5.353967 4.313600 2.482433 12 H 1.088104 2.831290 4.599506 5.003845 4.313600 13 H 2.765096 1.104934 3.630569 5.456876 5.884049 14 H 4.326719 3.058078 1.105600 3.302976 5.288956 15 S 3.803519 1.789194 1.789194 4.332878 5.730825 16 O 4.020523 2.639476 2.639475 4.522916 5.666473 17 O 5.065015 2.678651 2.678651 5.475833 7.085682 18 H 4.530495 3.630569 1.104934 2.643096 4.828565 19 H 3.156902 1.105600 3.058078 5.138229 5.971482 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828565 2.643096 0.000000 14 H 5.971481 5.138228 4.141347 0.000000 15 S 5.730825 4.332879 2.453048 2.446614 0.000000 16 O 5.666475 4.522919 2.879918 3.584495 1.445444 17 O 7.085682 5.475833 3.210447 2.848827 1.442872 18 H 5.884050 5.456877 4.554806 1.746202 2.453048 19 H 5.288956 3.302975 1.746202 3.095968 2.446614 16 17 18 19 16 O 0.000000 17 O 2.486909 0.000000 18 H 2.879917 3.210448 0.000000 19 H 3.584496 2.848826 4.141347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535917 0.7276092 0.6503953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8733208681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910949396646E-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=1.40D-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 0.000232425 0.000003213 0.001325757 2 6 0.000232427 -0.000003212 0.001325751 3 6 0.000607076 -0.000046737 -0.000109060 4 6 0.001116988 0.000010869 -0.001859026 5 6 0.001116984 -0.000010869 -0.001859013 6 6 0.000607073 0.000046738 -0.000109038 7 6 0.000264524 -0.000175194 0.001747911 8 6 0.000264526 0.000175197 0.001747914 9 1 0.000050130 -0.000003951 -0.000008087 10 1 0.000115131 -0.000004900 -0.000280625 11 1 0.000115131 0.000004900 -0.000280623 12 1 0.000050129 0.000003951 -0.000008083 13 1 0.000029229 0.000035728 0.000224523 14 1 0.000054615 0.000111356 0.000170199 15 16 -0.001499514 -0.000000002 0.000183663 16 8 -0.003995110 -0.000000024 0.000388230 17 8 0.000554392 0.000000021 -0.002995113 18 1 0.000029229 -0.000035727 0.000224523 19 1 0.000054615 -0.000111355 0.000170199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995110 RMS 0.000919217 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 = 0.003628012 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27866 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693107 -0.712750 -0.404420 2 6 0 0.693108 0.712747 -0.404423 3 6 0 1.856851 1.413705 -0.112606 4 6 0 3.018126 0.697310 0.219325 5 6 0 3.018125 -0.697316 0.219326 6 6 0 1.856848 -1.413710 -0.112603 7 6 0 -0.668227 -1.313873 -0.545709 8 6 0 -0.668224 1.313872 -0.545714 9 1 0 1.863720 2.501788 -0.108116 10 1 0 3.922369 1.241259 0.490497 11 1 0 3.922367 -1.241267 0.490500 12 1 0 1.863715 -2.501793 -0.108110 13 1 0 -0.769912 -2.275528 -0.010871 14 1 0 -0.921082 1.555597 -1.594654 15 16 0 -1.671727 0.000002 0.137390 16 8 0 -1.528327 0.000005 1.575661 17 8 0 -2.998253 0.000002 -0.430631 18 1 0 -0.769907 2.275529 -0.010880 19 1 0 -0.921086 -1.555601 -1.594648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827415 2.432107 1.404265 7 C 1.494839 2.445482 3.742096 4.268411 3.815051 8 C 2.445482 1.494839 2.563894 3.815051 4.268411 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915507 3.416743 2.167029 13 H 2.176598 3.350387 4.529975 4.820786 4.110105 14 H 3.027814 2.175467 3.151747 4.420920 4.887073 15 S 2.528638 2.528638 3.809450 4.742116 4.742117 16 O 3.059985 3.059984 4.038343 4.795426 4.795427 17 O 3.759633 3.759634 5.066728 6.091428 6.091428 18 H 3.350387 2.176598 2.766396 4.110105 4.820787 19 H 2.175467 3.027814 4.327835 4.887074 4.420920 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742096 2.627745 0.000000 9 H 3.915507 4.600164 2.830791 0.000000 10 H 3.417451 5.354998 4.706650 2.487028 0.000000 11 H 2.158666 4.706650 5.354998 4.313564 2.482526 12 H 1.088114 2.830791 4.600165 5.003581 4.313563 13 H 2.766395 1.105066 3.630453 5.456026 5.885292 14 H 4.327834 3.065628 1.105732 3.295481 5.282583 15 S 3.809451 1.788827 1.788827 4.338040 5.741020 16 O 4.038345 2.639367 2.639366 4.538722 5.694592 17 O 5.066728 2.677411 2.677412 5.477384 7.091136 18 H 4.529975 3.630453 1.105066 2.645116 4.830999 19 H 3.151746 1.105732 3.065628 5.140752 5.969029 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.830998 2.645116 0.000000 14 H 5.969029 5.140750 4.148341 0.000000 15 S 5.741020 4.338040 2.452200 2.446083 0.000000 16 O 5.694593 4.538725 2.875818 3.583226 1.445401 17 O 7.091136 5.477384 3.212435 2.844199 1.443025 18 H 5.885293 5.456027 4.551057 1.746281 2.452200 19 H 5.282582 3.295480 1.746281 3.111198 2.446083 16 17 18 19 16 O 0.000000 17 O 2.487145 0.000000 18 H 2.875817 3.212436 0.000000 19 H 3.583226 2.844198 4.148341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571094 0.7256240 0.6484346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7650609173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915589660409E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 0.000230025 0.000003456 0.001273868 2 6 0.000230026 -0.000003455 0.001273862 3 6 0.000584355 -0.000045845 -0.000119671 4 6 0.001057827 0.000011115 -0.001800311 5 6 0.001057822 -0.000011116 -0.001800296 6 6 0.000584352 0.000045845 -0.000119649 7 6 0.000258712 -0.000169783 0.001713393 8 6 0.000258714 0.000169787 0.001713397 9 1 0.000048359 -0.000003871 -0.000009639 10 1 0.000108031 -0.000004764 -0.000270718 11 1 0.000108030 0.000004763 -0.000270715 12 1 0.000048359 0.000003871 -0.000009636 13 1 0.000029231 0.000036364 0.000220197 14 1 0.000051849 0.000109107 0.000168355 15 16 -0.001428100 -0.000000002 0.000198064 16 8 -0.003902248 -0.000000021 0.000357693 17 8 0.000593575 0.000000018 -0.002906747 18 1 0.000029232 -0.000036364 0.000220198 19 1 0.000051849 -0.000109107 0.000168355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902248 RMS 0.000892937 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 = 0.003717211 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52297 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694321 -0.712671 -0.397145 2 6 0 0.694322 0.712668 -0.397148 3 6 0 1.860151 1.413563 -0.113347 4 6 0 3.024201 0.697308 0.208993 5 6 0 3.024200 -0.697314 0.208994 6 6 0 1.860148 -1.413567 -0.113344 7 6 0 -0.666690 -1.314828 -0.535794 8 6 0 -0.666687 1.314828 -0.535799 9 1 0 1.866999 2.501656 -0.108835 10 1 0 3.930727 1.241306 0.472320 11 1 0 3.930724 -1.241313 0.472322 12 1 0 1.866994 -2.501661 -0.108829 13 1 0 -0.767894 -2.273571 0.004607 14 1 0 -0.917698 1.563296 -1.583746 15 16 0 -1.674717 0.000002 0.137800 16 8 0 -1.545194 0.000005 1.577346 17 8 0 -2.995752 0.000002 -0.443257 18 1 0 -0.767890 2.273573 0.004598 19 1 0 -0.917702 -1.563300 -1.583740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827130 2.432019 1.404257 7 C 1.494713 2.445878 3.742660 4.269201 3.815586 8 C 2.445878 1.494713 2.563810 3.815586 4.269201 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 H 2.176209 3.349195 4.529402 4.821606 4.111731 14 H 3.030949 2.174901 3.146576 4.416154 4.884960 15 S 2.531089 2.531088 3.815300 4.750909 4.750909 16 O 3.069519 3.069519 4.056224 4.820580 4.820581 17 O 3.758546 3.758546 5.068213 6.095203 6.095203 18 H 3.349195 2.176209 2.767693 4.111732 4.821606 19 H 2.174901 3.030950 4.328999 4.884961 4.416154 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742660 2.629656 0.000000 9 H 3.915232 4.600807 2.830269 0.000000 10 H 3.417404 5.355964 4.707220 2.487005 0.000000 11 H 2.158695 4.707220 5.355964 4.313528 2.482619 12 H 1.088124 2.830269 4.600807 5.003316 4.313528 13 H 2.767693 1.105198 3.630274 5.455119 5.886438 14 H 4.328999 3.073241 1.105864 3.287920 5.276202 15 S 3.815301 1.788471 1.788471 4.343139 5.750977 16 O 4.056226 2.639303 2.639302 4.554616 5.722553 17 O 5.068213 2.676167 2.676168 5.478728 7.096141 18 H 4.529403 3.630274 1.105198 2.647173 4.833356 19 H 3.146575 1.105864 3.073241 5.143323 5.966612 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833356 2.647174 0.000000 14 H 5.966611 5.143322 4.155341 0.000000 15 S 5.750977 4.343139 2.451367 2.445544 0.000000 16 O 5.722554 4.554618 2.871733 3.581917 1.445361 17 O 7.096141 5.478727 3.214508 2.839526 1.443177 18 H 5.886439 5.455120 4.547143 1.746360 2.451367 19 H 5.276202 3.287919 1.746360 3.126596 2.445544 16 17 18 19 16 O 0.000000 17 O 2.487359 0.000000 18 H 2.871732 3.214509 0.000000 19 H 3.581917 2.839525 4.155341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604897 0.7236763 0.6465171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6583968185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920096540095E-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 0.000226559 0.000003557 0.001225089 2 6 0.000226561 -0.000003555 0.001225084 3 6 0.000561243 -0.000044960 -0.000127799 4 6 0.001001048 0.000011330 -0.001743737 5 6 0.001001044 -0.000011332 -0.001743725 6 6 0.000561239 0.000044960 -0.000127779 7 6 0.000252410 -0.000165149 0.001679099 8 6 0.000252412 0.000165154 0.001679104 9 1 0.000046511 -0.000003794 -0.000010829 10 1 0.000101266 -0.000004649 -0.000261307 11 1 0.000101266 0.000004648 -0.000261306 12 1 0.000046511 0.000003794 -0.000010826 13 1 0.000029129 0.000037035 0.000215967 14 1 0.000049288 0.000107032 0.000166560 15 16 -0.001359497 -0.000000002 0.000207651 16 8 -0.003804669 -0.000000017 0.000325290 17 8 0.000629262 0.000000013 -0.002819064 18 1 0.000029129 -0.000037034 0.000215968 19 1 0.000049288 -0.000107032 0.000166560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804669 RMS 0.000866895 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 = 0.003821913 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76727 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695549 -0.712590 -0.389936 2 6 0 0.695551 0.712587 -0.389938 3 6 0 1.863412 1.413420 -0.114152 4 6 0 3.030124 0.697309 0.198685 5 6 0 3.030123 -0.697315 0.198686 6 6 0 1.863409 -1.413425 -0.114149 7 6 0 -0.665145 -1.315786 -0.525789 8 6 0 -0.665142 1.315785 -0.525794 9 1 0 1.870245 2.501523 -0.109650 10 1 0 3.938840 1.241351 0.454239 11 1 0 3.938838 -1.241359 0.454241 12 1 0 1.870240 -2.501528 -0.109644 13 1 0 -0.765830 -2.271529 0.020264 14 1 0 -0.914394 1.571091 -1.572657 15 16 0 -1.677644 0.000002 0.138239 16 8 0 -1.562121 0.000005 1.578939 17 8 0 -2.993025 0.000002 -0.455872 18 1 0 -0.765825 2.271531 0.020255 19 1 0 -0.914397 -1.571095 -1.572650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743208 4.269944 3.816067 8 C 2.446271 1.494587 2.563701 3.816068 4.269944 9 H 3.433510 2.158416 1.088134 2.166929 3.416570 10 H 3.879362 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433510 3.914956 3.416570 2.166929 13 H 2.175817 3.347961 4.528777 4.822353 4.113300 14 H 3.034129 2.174344 3.141385 4.411390 4.882881 15 S 2.533535 2.533535 3.821063 4.759513 4.759513 16 O 3.079178 3.079177 4.074134 4.845621 4.845622 17 O 3.757354 3.757355 5.069467 6.098606 6.098606 18 H 3.347962 2.175818 2.768990 4.113300 4.822354 19 H 2.174344 3.034130 4.330216 4.882882 4.411390 6 7 8 9 10 6 C 0.000000 7 C 2.563701 0.000000 8 C 3.743208 2.631571 0.000000 9 H 3.914956 4.601436 2.829723 0.000000 10 H 3.417355 5.356872 4.707723 2.486984 0.000000 11 H 2.158721 4.707723 5.356872 4.313492 2.482710 12 H 1.088134 2.829723 4.601437 5.003051 4.313492 13 H 2.768990 1.105330 3.630033 5.454153 5.887493 14 H 4.330215 3.080927 1.105997 3.280290 5.269811 15 S 3.821064 1.788123 1.788123 4.348168 5.760702 16 O 4.074136 2.639270 2.639270 4.570564 5.750344 17 O 5.069467 2.674923 2.674923 5.479860 7.100704 18 H 4.528778 3.630033 1.105330 2.649271 4.835647 19 H 3.141384 1.105997 3.080928 5.145952 5.964231 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 4.835647 2.649271 0.000000 14 H 5.964230 5.145951 4.162354 0.000000 15 S 5.760703 4.348169 2.450546 2.445002 0.000000 16 O 5.750346 4.570566 2.867649 3.580560 1.445324 17 O 7.100704 5.479860 3.216668 2.834826 1.443328 18 H 5.887494 5.454154 4.543059 1.746441 2.450546 19 H 5.269811 3.280289 1.746441 3.142186 2.445002 16 17 18 19 16 O 0.000000 17 O 2.487557 0.000000 18 H 2.867649 3.216669 0.000000 19 H 3.580561 2.834825 4.162354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637420 0.7217674 0.6446426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5534802786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924472057254E-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 0.000222391 0.000003463 0.001178913 2 6 0.000222392 -0.000003461 0.001178909 3 6 0.000537944 -0.000044081 -0.000133922 4 6 0.000946635 0.000011429 -0.001688993 5 6 0.000946632 -0.000011432 -0.001688983 6 6 0.000537940 0.000044081 -0.000133905 7 6 0.000245771 -0.000160933 0.001644721 8 6 0.000245773 0.000160938 0.001644726 9 1 0.000044621 -0.000003719 -0.000011724 10 1 0.000094815 -0.000004551 -0.000252317 11 1 0.000094815 0.000004551 -0.000252315 12 1 0.000044621 0.000003719 -0.000011721 13 1 0.000028935 0.000037716 0.000211738 14 1 0.000046909 0.000105021 0.000164756 15 16 -0.001293579 -0.000000001 0.000213666 16 8 -0.003704069 -0.000000015 0.000291914 17 8 0.000661611 0.000000010 -0.002731960 18 1 0.000028935 -0.000037716 0.000211739 19 1 0.000046909 -0.000105020 0.000164756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704069 RMS 0.000841136 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 = 0.003940277 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01158 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696788 -0.712507 -0.382786 2 6 0 0.696790 0.712504 -0.382788 3 6 0 1.866630 1.413277 -0.115013 4 6 0 3.035897 0.697311 0.188396 5 6 0 3.035896 -0.697317 0.188398 6 6 0 1.866628 -1.413282 -0.115010 7 6 0 -0.663594 -1.316746 -0.515692 8 6 0 -0.663591 1.316746 -0.515697 9 1 0 1.873450 2.501391 -0.110547 10 1 0 3.946716 1.241396 0.436241 11 1 0 3.946714 -1.241403 0.436243 12 1 0 1.873445 -2.501395 -0.110540 13 1 0 -0.763722 -2.269398 0.036101 14 1 0 -0.911161 1.578986 -1.561385 15 16 0 -1.680508 0.000002 0.138701 16 8 0 -1.579093 0.000005 1.580429 17 8 0 -2.990075 0.000002 -0.468471 18 1 0 -0.763718 2.269400 0.036092 19 1 0 -0.911165 -1.578990 -1.561379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407884 1.404225 0.000000 5 C 2.407884 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826559 2.431841 1.404225 7 C 1.494460 2.446664 3.743743 4.270644 3.816498 8 C 2.446664 1.494460 2.563569 3.816498 4.270644 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393016 2.158745 1.089517 2.156300 11 H 3.393016 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914681 3.416486 2.166876 13 H 2.175423 3.346686 4.528100 4.823035 4.114818 14 H 3.037358 2.173796 3.136173 4.406626 4.880836 15 S 2.535972 2.535972 3.826736 4.767933 4.767933 16 O 3.088935 3.088935 4.092050 4.870536 4.870536 17 O 3.756058 3.756058 5.070490 6.101643 6.101643 18 H 3.346686 2.175423 2.770290 4.114818 4.823035 19 H 2.173796 3.037358 4.331488 4.880836 4.406626 6 7 8 9 10 6 C 0.000000 7 C 2.563569 0.000000 8 C 3.743743 2.633492 0.000000 9 H 3.914681 4.602054 2.829154 0.000000 10 H 3.417303 5.357726 4.708163 2.486965 0.000000 11 H 2.158745 4.708163 5.357726 4.313457 2.482799 12 H 1.088144 2.829154 4.602055 5.002786 4.313457 13 H 2.770290 1.105462 3.629729 5.453128 5.888465 14 H 4.331487 3.088694 1.106130 3.272587 5.263407 15 S 3.826736 1.787783 1.787783 4.353124 5.770203 16 O 4.092051 2.639260 2.639260 4.586543 5.777957 17 O 5.070489 2.673680 2.673681 5.480778 7.104832 18 H 4.528100 3.629729 1.105462 2.651410 4.837882 19 H 3.136172 1.106130 3.088694 5.148641 5.961885 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837882 2.651411 0.000000 14 H 5.961885 5.148640 4.169384 0.000000 15 S 5.770203 4.353124 2.449735 2.444458 0.000000 16 O 5.777958 4.586546 2.863559 3.579149 1.445290 17 O 7.104832 5.480778 3.218915 2.830112 1.443476 18 H 5.888466 5.453129 4.538798 1.746523 2.449735 19 H 5.263407 3.272586 1.746523 3.157977 2.444458 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 2.863559 3.218915 0.000000 19 H 3.579149 2.830111 4.169384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668740 0.7198983 0.6428109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4504149901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928718186732E-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 0.000217660 0.000003332 0.001134927 2 6 0.000217661 -0.000003329 0.001134924 3 6 0.000514818 -0.000043210 -0.000138387 4 6 0.000894423 0.000011552 -0.001635844 5 6 0.000894420 -0.000011555 -0.001635834 6 6 0.000514814 0.000043210 -0.000138371 7 6 0.000238913 -0.000156909 0.001610100 8 6 0.000238914 0.000156914 0.001610104 9 1 0.000042717 -0.000003646 -0.000012382 10 1 0.000088661 -0.000004468 -0.000243686 11 1 0.000088661 0.000004467 -0.000243684 12 1 0.000042717 0.000003646 -0.000012380 13 1 0.000028662 0.000038394 0.000207457 14 1 0.000044685 0.000103010 0.000162912 15 16 -0.001230226 -0.000000001 0.000216991 16 8 -0.003601638 -0.000000013 0.000258212 17 8 0.000690790 0.000000007 -0.002645428 18 1 0.000028662 -0.000038393 0.000207458 19 1 0.000044686 -0.000103009 0.000162911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601638 RMS 0.000815695 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 = 0.004072110 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25589 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698036 -0.712423 -0.375688 2 6 0 0.698037 0.712421 -0.375690 3 6 0 1.869803 1.413135 -0.115924 4 6 0 3.041522 0.697315 0.178124 5 6 0 3.041520 -0.697322 0.178126 6 6 0 1.869800 -1.413140 -0.115920 7 6 0 -0.662039 -1.317710 -0.505506 8 6 0 -0.662037 1.317710 -0.505511 9 1 0 1.876611 2.501258 -0.111513 10 1 0 3.954361 1.241440 0.418316 11 1 0 3.954359 -1.241447 0.418318 12 1 0 1.876606 -2.501263 -0.111507 13 1 0 -0.761576 -2.267177 0.052118 14 1 0 -0.907998 1.586984 -1.549930 15 16 0 -1.683310 0.000002 0.139183 16 8 0 -1.596098 0.000005 1.581809 17 8 0 -2.986904 0.000002 -0.481050 18 1 0 -0.761571 2.267179 0.052109 19 1 0 -0.908001 -1.586988 -1.549924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826274 2.431751 1.404203 7 C 1.494332 2.447058 3.744264 4.271304 3.816882 8 C 2.447058 1.494332 2.563415 3.816882 4.271305 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393222 2.158767 1.089514 2.156331 11 H 3.393222 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914406 3.416404 2.166822 13 H 2.175027 3.345368 4.527371 4.823654 4.116292 14 H 3.040636 2.173258 3.130938 4.401862 4.878824 15 S 2.538395 2.538395 3.832314 4.776169 4.776170 16 O 3.098774 3.098773 4.109952 4.895313 4.895313 17 O 3.754655 3.754655 5.071278 6.104316 6.104316 18 H 3.345368 2.175027 2.771598 4.116293 4.823655 19 H 2.173258 3.040636 4.332816 4.878824 4.401862 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744264 2.635420 0.000000 9 H 3.914406 4.602662 2.828561 0.000000 10 H 3.417250 5.358531 4.708546 2.486947 0.000000 11 H 2.158767 4.708546 5.358531 4.313421 2.482887 12 H 1.088154 2.828561 4.602662 5.002521 4.313421 13 H 2.771598 1.105594 3.629362 5.452043 5.889359 14 H 4.332815 3.096541 1.106263 3.264811 5.256989 15 S 3.832315 1.787451 1.787451 4.358001 5.779483 16 O 4.109953 2.639266 2.639265 4.602534 5.805383 17 O 5.071278 2.672444 2.672444 5.481480 7.108529 18 H 4.527371 3.629362 1.105594 2.653596 4.840069 19 H 3.130938 1.106263 3.096541 5.151394 5.959576 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840069 2.653597 0.000000 14 H 5.959575 5.151393 4.176428 0.000000 15 S 5.779483 4.358001 2.448933 2.443916 0.000000 16 O 5.805384 4.602536 2.859457 3.577678 1.445260 17 O 7.108529 5.481480 3.221250 2.825397 1.443623 18 H 5.889360 5.452044 4.534355 1.746607 2.448933 19 H 5.256988 3.264810 1.746607 3.173973 2.443916 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 2.859457 3.221250 0.000000 19 H 3.577678 2.825397 4.176429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698919 0.7180693 0.6410215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3492725471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932836878736E-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 0.000212542 0.000003143 0.001092817 2 6 0.000212543 -0.000003140 0.001092814 3 6 0.000491971 -0.000042347 -0.000141514 4 6 0.000844340 0.000011675 -0.001584085 5 6 0.000844337 -0.000011679 -0.001584076 6 6 0.000491968 0.000042347 -0.000141499 7 6 0.000231917 -0.000152951 0.001575174 8 6 0.000231918 0.000152957 0.001575178 9 1 0.000040817 -0.000003575 -0.000012852 10 1 0.000082785 -0.000004395 -0.000235364 11 1 0.000082785 0.000004395 -0.000235363 12 1 0.000040817 0.000003575 -0.000012850 13 1 0.000028322 0.000039056 0.000203098 14 1 0.000042599 0.000100960 0.000161008 15 16 -0.001169319 -0.000000001 0.000218280 16 8 -0.003498223 -0.000000009 0.000224652 17 8 0.000716958 0.000000004 -0.002559526 18 1 0.000028322 -0.000039055 0.000203099 19 1 0.000042599 -0.000100959 0.000161008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498223 RMS 0.000790596 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 = 0.004216470 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50020 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699289 -0.712338 -0.368638 2 6 0 0.699290 0.712335 -0.368640 3 6 0 1.872927 1.412993 -0.116880 4 6 0 3.047000 0.697321 0.167866 5 6 0 3.046999 -0.697327 0.167867 6 6 0 1.872924 -1.412998 -0.116876 7 6 0 -0.660482 -1.318677 -0.495231 8 6 0 -0.660479 1.318677 -0.495236 9 1 0 1.879724 2.501126 -0.112541 10 1 0 3.961780 1.241483 0.400455 11 1 0 3.961778 -1.241490 0.400458 12 1 0 1.879719 -2.501131 -0.112534 13 1 0 -0.759394 -2.264861 0.068313 14 1 0 -0.904898 1.595085 -1.538293 15 16 0 -1.686051 0.000002 0.139681 16 8 0 -1.613127 0.000005 1.583073 17 8 0 -2.983514 0.000002 -0.493606 18 1 0 -0.759389 2.264864 0.068304 19 1 0 -0.904902 -1.595089 -1.538287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408279 1.404177 0.000000 5 C 2.408279 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825990 2.431661 1.404177 7 C 1.494205 2.447451 3.744774 4.271928 3.817223 8 C 2.447451 1.494205 2.563239 3.817223 4.271928 9 H 3.432982 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393427 2.158786 1.089510 2.156364 11 H 3.393427 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432982 3.914132 3.416323 2.166766 13 H 2.174629 3.344008 4.526591 4.824217 4.117730 14 H 3.043963 2.172730 3.125682 4.397096 4.876846 15 S 2.540799 2.540799 3.837797 4.784226 4.784226 16 O 3.108677 3.108677 4.127826 4.919944 4.919944 17 O 3.753143 3.753143 5.071833 6.106628 6.106628 18 H 3.344008 2.174629 2.772916 4.117730 4.824218 19 H 2.172730 3.043963 4.334200 4.876846 4.397096 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744774 2.637354 0.000000 9 H 3.914132 4.603260 2.827945 0.000000 10 H 3.417194 5.359289 4.708875 2.486930 0.000000 11 H 2.158786 4.708875 5.359289 4.313385 2.482973 12 H 1.088163 2.827945 4.603260 5.002257 4.313385 13 H 2.772916 1.105726 3.628928 5.450898 5.890183 14 H 4.334199 3.104469 1.106396 3.256962 5.250556 15 S 3.837798 1.787126 1.787126 4.362796 5.788547 16 O 4.127827 2.639281 2.639280 4.618520 5.832619 17 O 5.071833 2.671216 2.671217 5.481963 7.111802 18 H 4.526591 3.628928 1.105726 2.655832 4.842218 19 H 3.125681 1.106396 3.104469 5.154209 5.957303 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842218 2.655833 0.000000 14 H 5.957302 5.154208 4.183484 0.000000 15 S 5.788547 4.362797 2.448141 2.443376 0.000000 16 O 5.832620 4.618521 2.855342 3.576143 1.445234 17 O 7.111802 5.481963 3.223673 2.820692 1.443767 18 H 5.890184 5.450899 4.529725 1.746692 2.448141 19 H 5.250556 3.256961 1.746692 3.190173 2.443376 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 2.855342 3.223674 0.000000 19 H 3.576143 2.820692 4.183484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728010 0.7162807 0.6392739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2501017448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936830070811E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-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 0.000207132 0.000002936 0.001052330 2 6 0.000207133 -0.000002933 0.001052328 3 6 0.000469533 -0.000041491 -0.000143545 4 6 0.000796279 0.000011801 -0.001533568 5 6 0.000796277 -0.000011805 -0.001533558 6 6 0.000469530 0.000041491 -0.000143531 7 6 0.000224844 -0.000148992 0.001539935 8 6 0.000224845 0.000148997 0.001539939 9 1 0.000038937 -0.000003505 -0.000013170 10 1 0.000077174 -0.000004332 -0.000227312 11 1 0.000077173 0.000004332 -0.000227310 12 1 0.000038936 0.000003505 -0.000013167 13 1 0.000027925 0.000039696 0.000198649 14 1 0.000040633 0.000098851 0.000159037 15 16 -0.001110746 0.000000000 0.000218022 16 8 -0.003394435 -0.000000009 0.000191575 17 8 0.000740271 0.000000004 -0.002474344 18 1 0.000027926 -0.000039695 0.000198651 19 1 0.000040634 -0.000098849 0.000159037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394435 RMS 0.000765860 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 = 0.004372908 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74451 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700546 -0.712252 -0.361632 2 6 0 0.700547 0.712249 -0.361634 3 6 0 1.876001 1.412851 -0.117876 4 6 0 3.052334 0.697328 0.157619 5 6 0 3.052332 -0.697334 0.157621 6 6 0 1.875998 -1.412856 -0.117872 7 6 0 -0.658922 -1.319648 -0.484868 8 6 0 -0.658920 1.319647 -0.484873 9 1 0 1.882786 2.500995 -0.113622 10 1 0 3.968977 1.241525 0.382653 11 1 0 3.968975 -1.241533 0.382656 12 1 0 1.882781 -2.500999 -0.113615 13 1 0 -0.757179 -2.262450 0.084684 14 1 0 -0.901859 1.603286 -1.526475 15 16 0 -1.688731 0.000002 0.140192 16 8 0 -1.630172 0.000005 1.584216 17 8 0 -2.979907 0.000002 -0.506135 18 1 0 -0.757174 2.262452 0.084675 19 1 0 -0.901863 -1.603290 -1.526468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825707 2.431571 1.404148 7 C 1.494078 2.447846 3.745273 4.272517 3.817523 8 C 2.447846 1.494078 2.563044 3.817523 4.272517 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393631 2.158803 1.089507 2.156398 11 H 3.393631 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913859 3.416243 2.166709 13 H 2.174229 3.342604 4.525760 4.824727 4.119137 14 H 3.047339 2.172212 3.120404 4.392331 4.874901 15 S 2.543183 2.543182 3.843183 4.792104 4.792105 16 O 3.118634 3.118634 4.145660 4.944421 4.944421 17 O 3.751522 3.751522 5.072152 6.108581 6.108581 18 H 3.342605 2.174229 2.774249 4.119137 4.824728 19 H 2.172212 3.047339 4.335639 4.874901 4.392331 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745273 2.639295 0.000000 9 H 3.913859 4.603848 2.827309 0.000000 10 H 3.417137 5.360005 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360005 4.313350 2.483058 12 H 1.088173 2.827309 4.603848 5.001994 4.313350 13 H 2.774249 1.105857 3.628426 5.449693 5.890941 14 H 4.335638 3.112475 1.106528 3.249043 5.244109 15 S 3.843183 1.786808 1.786808 4.367507 5.797399 16 O 4.145661 2.639302 2.639302 4.634488 5.859658 17 O 5.072152 2.669999 2.670000 5.482227 7.114655 18 H 4.525761 3.628426 1.105857 2.658123 4.844336 19 H 3.120403 1.106528 3.112475 5.157088 5.955065 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844336 2.658123 0.000000 14 H 5.955064 5.157087 4.190546 0.000000 15 S 5.797399 4.367508 2.447358 2.442839 0.000000 16 O 5.859659 4.634489 2.851213 3.574541 1.445211 17 O 7.114655 5.482227 3.226186 2.816007 1.443909 18 H 5.890941 5.449693 4.524903 1.746779 2.447358 19 H 5.244109 3.249043 1.746779 3.206575 2.442839 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 2.851213 3.226186 0.000000 19 H 3.574541 2.816007 4.190546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756058 0.7145325 0.6375677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1529363992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940699695724E-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=7.39D-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 0.000201577 0.000002590 0.001013291 2 6 0.000201578 -0.000002586 0.001013288 3 6 0.000447430 -0.000040642 -0.000144719 4 6 0.000750228 0.000011811 -0.001484146 5 6 0.000750226 -0.000011816 -0.001484138 6 6 0.000447427 0.000040642 -0.000144705 7 6 0.000217730 -0.000144975 0.001504404 8 6 0.000217731 0.000144982 0.001504408 9 1 0.000037085 -0.000003435 -0.000013366 10 1 0.000071812 -0.000004276 -0.000219498 11 1 0.000071812 0.000004275 -0.000219496 12 1 0.000037084 0.000003435 -0.000013365 13 1 0.000027483 0.000040310 0.000194112 14 1 0.000038773 0.000096679 0.000157001 15 16 -0.001054405 -0.000000001 0.000216569 16 8 -0.003290710 -0.000000007 0.000159217 17 8 0.000760884 0.000000003 -0.002389969 18 1 0.000027483 -0.000040309 0.000194112 19 1 0.000038773 -0.000096678 0.000157001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290710 RMS 0.000741497 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 = 0.004541661 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98881 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701805 -0.712166 -0.354667 2 6 0 0.701807 0.712163 -0.354669 3 6 0 1.879022 1.412711 -0.118909 4 6 0 3.057524 0.697336 0.147382 5 6 0 3.057523 -0.697343 0.147384 6 6 0 1.879019 -1.412715 -0.118905 7 6 0 -0.657362 -1.320620 -0.474420 8 6 0 -0.657359 1.320620 -0.474425 9 1 0 1.885795 2.500864 -0.114750 10 1 0 3.975956 1.241567 0.364904 11 1 0 3.975953 -1.241574 0.364907 12 1 0 1.885790 -2.500869 -0.114743 13 1 0 -0.754934 -2.259940 0.101226 14 1 0 -0.898878 1.611585 -1.514474 15 16 0 -1.691351 0.000002 0.140715 16 8 0 -1.647227 0.000005 1.585233 17 8 0 -2.976084 0.000002 -0.518632 18 1 0 -0.754929 2.259943 0.101217 19 1 0 -0.898882 -1.611589 -1.514468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825426 2.431481 1.404115 7 C 1.493952 2.448241 3.745761 4.273074 3.817785 8 C 2.448241 1.493952 2.562830 3.817785 4.273074 9 H 3.432630 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913587 3.416165 2.166651 13 H 2.173829 3.341157 4.524881 4.825189 4.120518 14 H 3.050763 2.171704 3.115105 4.387566 4.872989 15 S 2.545542 2.545542 3.848469 4.799806 4.799806 16 O 3.128634 3.128634 4.163444 4.968739 4.968739 17 O 3.749791 3.749791 5.072235 6.110178 6.110178 18 H 3.341157 2.173829 2.775600 4.120518 4.825190 19 H 2.171704 3.050763 4.337133 4.872990 4.387566 6 7 8 9 10 6 C 0.000000 7 C 2.562830 0.000000 8 C 3.745761 2.641240 0.000000 9 H 3.913587 4.604427 2.826654 0.000000 10 H 3.417079 5.360681 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360681 4.313314 2.483141 12 H 1.088182 2.826654 4.604427 5.001732 4.313314 13 H 2.775600 1.105989 3.627851 5.448426 5.891638 14 H 4.337132 3.120555 1.106659 3.241056 5.237650 15 S 3.848469 1.786496 1.786496 4.372133 5.806041 16 O 4.163445 2.639328 2.639328 4.650428 5.886498 17 O 5.072235 2.668795 2.668795 5.482271 7.117090 18 H 4.524881 3.627851 1.105989 2.660471 4.846431 19 H 3.115105 1.106659 3.120556 5.160029 5.952863 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846431 2.660472 0.000000 14 H 5.952862 5.160028 4.197608 0.000000 15 S 5.806041 4.372133 2.446585 2.442307 0.000000 16 O 5.886499 4.650429 2.847071 3.572869 1.445191 17 O 7.117090 5.482271 3.228788 2.811349 1.444048 18 H 5.891638 5.448427 4.519883 1.746868 2.446585 19 H 5.237650 3.241056 1.746868 3.223173 2.442307 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 2.847071 3.228788 0.000000 19 H 3.572870 2.811349 4.197608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783100 0.7128248 0.6359026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0578004210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944447686151E-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 0.000195861 0.000002244 0.000975524 2 6 0.000195862 -0.000002241 0.000975522 3 6 0.000425858 -0.000039802 -0.000145157 4 6 0.000706032 0.000011842 -0.001435754 5 6 0.000706030 -0.000011847 -0.001435747 6 6 0.000425856 0.000039802 -0.000145146 7 6 0.000210610 -0.000140898 0.001468628 8 6 0.000210611 0.000140904 0.001468631 9 1 0.000035268 -0.000003368 -0.000013465 10 1 0.000066689 -0.000004224 -0.000211894 11 1 0.000066689 0.000004224 -0.000211893 12 1 0.000035268 0.000003368 -0.000013464 13 1 0.000027001 0.000040893 0.000189485 14 1 0.000037006 0.000094437 0.000154898 15 16 -0.001000209 0.000000000 0.000214184 16 8 -0.003187376 -0.000000005 0.000127762 17 8 0.000778937 0.000000001 -0.002306498 18 1 0.000027001 -0.000040893 0.000189486 19 1 0.000037006 -0.000094436 0.000154898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187376 RMS 0.000717521 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 = 0.004723217 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23312 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703066 -0.712079 -0.347741 2 6 0 0.703067 0.712076 -0.347744 3 6 0 1.881989 1.412571 -0.119977 4 6 0 3.062572 0.697346 0.137155 5 6 0 3.062570 -0.697352 0.137157 6 6 0 1.881986 -1.412576 -0.119973 7 6 0 -0.655801 -1.321594 -0.463888 8 6 0 -0.655798 1.321593 -0.463893 9 1 0 1.888748 2.500734 -0.115920 10 1 0 3.982719 1.241607 0.347204 11 1 0 3.982717 -1.241615 0.347207 12 1 0 1.888743 -2.500739 -0.115913 13 1 0 -0.752660 -2.257330 0.117936 14 1 0 -0.895953 1.619979 -1.502292 15 16 0 -1.693912 0.000002 0.141247 16 8 0 -1.664286 0.000005 1.586119 17 8 0 -2.972046 0.000002 -0.531095 18 1 0 -0.752656 2.257332 0.117927 19 1 0 -0.895957 -1.619983 -1.502286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825146 2.431392 1.404080 7 C 1.493826 2.448637 3.746239 4.273601 3.818012 8 C 2.448637 1.493826 2.562600 3.818012 4.273601 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913317 3.416089 2.166592 13 H 2.173429 3.339666 4.523953 4.825606 4.121879 14 H 3.054233 2.171206 3.109787 4.382803 4.871111 15 S 2.547876 2.547876 3.853655 4.807332 4.807332 16 O 3.138668 3.138668 4.181169 4.992892 4.992892 17 O 3.747949 3.747949 5.072082 6.111420 6.111420 18 H 3.339666 2.173429 2.776971 4.121879 4.825606 19 H 2.171206 3.054234 4.338680 4.871112 4.382803 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746239 2.643187 0.000000 9 H 3.913317 4.604997 2.825981 0.000000 10 H 3.417019 5.361319 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361319 4.313278 2.483222 12 H 1.088192 2.825981 4.604997 5.001472 4.313278 13 H 2.776971 1.106120 3.627202 5.447099 5.892278 14 H 4.338679 3.128707 1.106789 3.233004 5.231180 15 S 3.853655 1.786191 1.786191 4.376670 5.814477 16 O 4.181170 2.639355 2.639355 4.666330 5.913134 17 O 5.072082 2.667606 2.667606 5.482093 7.119111 18 H 4.523953 3.627202 1.106120 2.662882 4.848509 19 H 3.109787 1.106789 3.128707 5.163032 5.950697 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848509 2.662882 0.000000 14 H 5.950696 5.163031 4.204663 0.000000 15 S 5.814477 4.376671 2.445822 2.441779 0.000000 16 O 5.913135 4.666331 2.842918 3.571126 1.445176 17 O 7.119111 5.482093 3.231479 2.806726 1.444185 18 H 5.892279 5.447100 4.514661 1.746958 2.445822 19 H 5.231180 3.233003 1.746958 3.239962 2.441779 16 17 18 19 16 O 0.000000 17 O 2.488540 0.000000 18 H 2.842918 3.231479 0.000000 19 H 3.571126 2.806726 4.204663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809170 0.7111572 0.6342781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9647118401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948075977061E-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 0.000190066 0.000001842 0.000938920 2 6 0.000190066 -0.000001838 0.000938918 3 6 0.000404772 -0.000038968 -0.000145010 4 6 0.000663659 0.000011820 -0.001388302 5 6 0.000663657 -0.000011825 -0.001388296 6 6 0.000404770 0.000038967 -0.000145001 7 6 0.000203506 -0.000136759 0.001432640 8 6 0.000203507 0.000136764 0.001432643 9 1 0.000033493 -0.000003300 -0.000013487 10 1 0.000061795 -0.000004177 -0.000204486 11 1 0.000061794 0.000004177 -0.000204485 12 1 0.000033493 0.000003300 -0.000013486 13 1 0.000026488 0.000041445 0.000184778 14 1 0.000035328 0.000092131 0.000152731 15 16 -0.000948055 0.000000000 0.000211108 16 8 -0.003084679 -0.000000004 0.000097347 17 8 0.000794524 0.000000000 -0.002224043 18 1 0.000026488 -0.000041445 0.000184779 19 1 0.000035328 -0.000092130 0.000152731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084679 RMS 0.000693936 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 = 0.004916779 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47743 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704326 -0.711992 -0.340853 2 6 0 0.704328 0.711989 -0.340855 3 6 0 1.884901 1.412432 -0.121076 4 6 0 3.067478 0.697356 0.126937 5 6 0 3.067477 -0.697362 0.126939 6 6 0 1.884898 -1.412437 -0.121072 7 6 0 -0.654240 -1.322568 -0.453272 8 6 0 -0.654237 1.322567 -0.453277 9 1 0 1.891644 2.500605 -0.117129 10 1 0 3.989270 1.241647 0.329551 11 1 0 3.989268 -1.241655 0.329554 12 1 0 1.891638 -2.500610 -0.117122 13 1 0 -0.750360 -2.254615 0.134809 14 1 0 -0.893082 1.628465 -1.489930 15 16 0 -1.696413 0.000002 0.141789 16 8 0 -1.681345 0.000005 1.586873 17 8 0 -2.967794 0.000002 -0.543519 18 1 0 -0.750356 2.254617 0.134800 19 1 0 -0.893086 -1.628469 -1.489924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 C 1.493702 2.449033 3.746707 4.274099 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274099 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913049 3.416013 2.166532 13 H 2.173029 3.338130 4.522976 4.825980 4.123224 14 H 3.057749 2.170719 3.104452 4.378043 4.869267 15 S 2.550181 2.550181 3.858738 4.814684 4.814684 16 O 3.148729 3.148729 4.198827 5.016875 5.016876 17 O 3.745994 3.745994 5.071692 6.112309 6.112309 18 H 3.338130 2.173029 2.778367 4.123224 4.825981 19 H 2.170719 3.057750 4.340280 4.869268 4.378043 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746707 2.645135 0.000000 9 H 3.913049 4.605558 2.825293 0.000000 10 H 3.416959 5.361921 4.709728 2.486873 0.000000 11 H 2.158843 4.709727 5.361922 4.313242 2.483302 12 H 1.088201 2.825293 4.605558 5.001214 4.313242 13 H 2.778367 1.106251 3.626475 5.445712 5.892866 14 H 4.340280 3.136925 1.106919 3.224889 5.224701 15 S 3.858739 1.785892 1.785892 4.381119 5.822708 16 O 4.198828 2.639382 2.639382 4.682187 5.939564 17 O 5.071692 2.666433 2.666433 5.481693 7.120721 18 H 4.522977 3.626475 1.106251 2.665359 4.850576 19 H 3.104451 1.106919 3.136925 5.166095 5.948568 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850576 2.665359 0.000000 14 H 5.948567 5.166094 4.211705 0.000000 15 S 5.822708 4.381119 2.445069 2.441257 0.000000 16 O 5.939564 4.682188 2.838756 3.569308 1.445163 17 O 7.120722 5.481693 3.234260 2.802145 1.444319 18 H 5.892867 5.445712 4.509233 1.747051 2.445069 19 H 5.224701 3.224888 1.747051 3.256934 2.441257 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 2.838756 3.234260 0.000000 19 H 3.569308 2.802144 4.211705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834295 0.7095299 0.6326938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8736824986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951586506778E-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 0.000184183 0.000001448 0.000903373 2 6 0.000184184 -0.000001444 0.000903369 3 6 0.000384273 -0.000038142 -0.000144360 4 6 0.000623005 0.000011821 -0.001341758 5 6 0.000623004 -0.000011826 -0.001341754 6 6 0.000384271 0.000038141 -0.000144354 7 6 0.000196434 -0.000132546 0.001396501 8 6 0.000196434 0.000132552 0.001396504 9 1 0.000031761 -0.000003234 -0.000013443 10 1 0.000057119 -0.000004134 -0.000197250 11 1 0.000057119 0.000004133 -0.000197250 12 1 0.000031761 0.000003234 -0.000013442 13 1 0.000025949 0.000041964 0.000179998 14 1 0.000033727 0.000089763 0.000150507 15 16 -0.000897887 0.000000000 0.000207458 16 8 -0.002982811 -0.000000003 0.000068055 17 8 0.000807796 -0.000000002 -0.002142659 18 1 0.000025949 -0.000041964 0.000179998 19 1 0.000033727 -0.000089763 0.000150507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982811 RMS 0.000670749 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 = 0.005124878 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72174 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705585 -0.711904 -0.333999 2 6 0 0.705587 0.711902 -0.334002 3 6 0 1.887756 1.412294 -0.122206 4 6 0 3.072244 0.697367 0.116727 5 6 0 3.072242 -0.697374 0.116729 6 6 0 1.887753 -1.412299 -0.122202 7 6 0 -0.652681 -1.323541 -0.442576 8 6 0 -0.652678 1.323541 -0.442581 9 1 0 1.894481 2.500477 -0.118372 10 1 0 3.995611 1.241686 0.311943 11 1 0 3.995609 -1.241694 0.311946 12 1 0 1.894476 -2.500482 -0.118365 13 1 0 -0.748036 -2.251795 0.151841 14 1 0 -0.890263 1.637040 -1.477387 15 16 0 -1.698854 0.000002 0.142337 16 8 0 -1.698399 0.000005 1.587492 17 8 0 -2.963329 0.000002 -0.555903 18 1 0 -0.748031 2.251797 0.151833 19 1 0 -0.890267 -1.637044 -1.477381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747166 4.274570 3.818371 8 C 2.449429 1.493578 2.562093 3.818371 4.274570 9 H 3.432107 2.158464 1.088210 2.166472 3.415939 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912784 3.415939 2.166472 13 H 2.172629 3.336549 4.521952 4.826316 4.124558 14 H 3.061308 2.170242 3.099100 4.373288 4.867458 15 S 2.552457 2.552457 3.863719 4.821862 4.821862 16 O 3.158811 3.158810 4.216413 5.040684 5.040684 17 O 3.743926 3.743926 5.071064 6.112846 6.112846 18 H 3.336549 2.172629 2.779790 4.124558 4.826316 19 H 2.170242 3.061309 4.341933 4.867458 4.373288 6 7 8 9 10 6 C 0.000000 7 C 2.562093 0.000000 8 C 3.747166 2.647082 0.000000 9 H 3.912784 4.606110 2.824590 0.000000 10 H 3.416897 5.362491 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362491 4.313207 2.483380 12 H 1.088210 2.824590 4.606110 5.000958 4.313207 13 H 2.779790 1.106381 3.625666 5.444263 5.893405 14 H 4.341932 3.145206 1.107047 3.216714 5.218216 15 S 3.863720 1.785600 1.785600 4.385476 5.830736 16 O 4.216413 2.639408 2.639408 4.697991 5.965782 17 O 5.071064 2.665277 2.665278 5.481070 7.121923 18 H 4.521952 3.625666 1.106381 2.667906 4.852639 19 H 3.099100 1.107047 3.145206 5.169217 5.946476 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852638 2.667906 0.000000 14 H 5.946476 5.169217 4.218726 0.000000 15 S 5.830736 4.385477 2.444327 2.440741 0.000000 16 O 5.965782 4.697992 2.834587 3.567415 1.445155 17 O 7.121923 5.481070 3.237131 2.797611 1.444450 18 H 5.893406 5.444263 4.503592 1.747144 2.444327 19 H 5.218216 3.216713 1.747144 3.274084 2.440741 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 2.834587 3.237131 0.000000 19 H 3.567415 2.797610 4.218726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858502 0.7079426 0.6311496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7847229603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954981217538E-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 0.000178229 0.000001093 0.000868806 2 6 0.000178229 -0.000001090 0.000868806 3 6 0.000364400 -0.000037325 -0.000143289 4 6 0.000584000 0.000011862 -0.001296076 5 6 0.000583999 -0.000011866 -0.001296071 6 6 0.000364398 0.000037324 -0.000143281 7 6 0.000189418 -0.000128292 0.001360248 8 6 0.000189418 0.000128297 0.001360250 9 1 0.000030077 -0.000003168 -0.000013349 10 1 0.000052656 -0.000004093 -0.000190183 11 1 0.000052656 0.000004092 -0.000190182 12 1 0.000030077 0.000003168 -0.000013347 13 1 0.000025388 0.000042447 0.000175152 14 1 0.000032198 0.000087335 0.000148227 15 16 -0.000849643 0.000000000 0.000203371 16 8 -0.002881917 -0.000000003 0.000039979 17 8 0.000818831 -0.000000001 -0.002062439 18 1 0.000025388 -0.000042447 0.000175153 19 1 0.000032198 -0.000087334 0.000148226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881917 RMS 0.000647964 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 = 0.005346594 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96605 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706842 -0.711817 -0.327181 2 6 0 0.706844 0.711814 -0.327183 3 6 0 1.890554 1.412158 -0.123364 4 6 0 3.076869 0.697380 0.106525 5 6 0 3.076867 -0.697386 0.106527 6 6 0 1.890551 -1.412163 -0.123360 7 6 0 -0.651122 -1.324512 -0.431800 8 6 0 -0.651119 1.324512 -0.431804 9 1 0 1.897259 2.500350 -0.119648 10 1 0 4.001744 1.241724 0.294377 11 1 0 4.001742 -1.241732 0.294381 12 1 0 1.897254 -2.500355 -0.119640 13 1 0 -0.745687 -2.248866 0.169029 14 1 0 -0.887496 1.645700 -1.464664 15 16 0 -1.701237 0.000002 0.142892 16 8 0 -1.715444 0.000005 1.587971 17 8 0 -2.958651 0.000002 -0.568243 18 1 0 -0.745682 2.248868 0.169021 19 1 0 -0.887500 -1.645704 -1.464657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 C 1.493455 2.449825 3.747615 4.275015 3.818506 8 C 2.449825 1.493455 2.561820 3.818506 4.275015 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880597 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912520 3.415867 2.166411 13 H 2.172231 3.334921 4.520880 4.826614 4.125884 14 H 3.064910 2.169776 3.093734 4.368539 4.865683 15 S 2.554701 2.554701 3.868596 4.828866 4.828866 16 O 3.168907 3.168906 4.233919 5.064314 5.064315 17 O 3.741743 3.741743 5.070197 6.113031 6.113031 18 H 3.334921 2.172231 2.781243 4.125884 4.826614 19 H 2.169776 3.064910 4.343636 4.865684 4.368539 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747615 2.649025 0.000000 9 H 3.912520 4.606654 2.823874 0.000000 10 H 3.416834 5.363028 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363028 4.313171 2.483456 12 H 1.088219 2.823874 4.606654 5.000705 4.313171 13 H 2.781243 1.106511 3.624773 5.442752 5.893898 14 H 4.343636 3.153545 1.107174 3.208482 5.211727 15 S 3.868596 1.785315 1.785315 4.389742 5.838563 16 O 4.233919 2.639432 2.639432 4.713736 5.991786 17 O 5.070197 2.664141 2.664141 5.480223 7.122717 18 H 4.520881 3.624773 1.106511 2.670526 4.854700 19 H 3.093734 1.107174 3.153545 5.172398 5.944422 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854700 2.670527 0.000000 14 H 5.944422 5.172397 4.225720 0.000000 15 S 5.838563 4.389743 2.443597 2.440232 0.000000 16 O 5.991786 4.713737 2.830414 3.565444 1.445149 17 O 7.122717 5.480223 3.240091 2.793130 1.444578 18 H 5.893899 5.442752 4.497734 1.747240 2.443597 19 H 5.211727 3.208481 1.747240 3.291404 2.440232 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 2.830414 3.240091 0.000000 19 H 3.565444 2.793130 4.225720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881812 0.7063951 0.6296449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6978403441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958262054597E-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 0.000172311 0.000000618 0.000835187 2 6 0.000172311 -0.000000615 0.000835185 3 6 0.000344984 -0.000036514 -0.000141895 4 6 0.000546684 0.000011786 -0.001251206 5 6 0.000546683 -0.000011791 -0.001251201 6 6 0.000344983 0.000036514 -0.000141888 7 6 0.000182460 -0.000123983 0.001323925 8 6 0.000182461 0.000123988 0.001323928 9 1 0.000028442 -0.000003104 -0.000013213 10 1 0.000048396 -0.000004054 -0.000183273 11 1 0.000048396 0.000004054 -0.000183272 12 1 0.000028442 0.000003103 -0.000013212 13 1 0.000024810 0.000042895 0.000170248 14 1 0.000030735 0.000084856 0.000145896 15 16 -0.000803261 0.000000000 0.000198933 16 8 -0.002782119 -0.000000002 0.000013147 17 8 0.000827735 -0.000000002 -0.001983433 18 1 0.000024810 -0.000042894 0.000170248 19 1 0.000030735 -0.000084855 0.000145896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782119 RMS 0.000625584 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 = 0.005583633 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21036 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708096 -0.711730 -0.320395 2 6 0 0.708098 0.711727 -0.320398 3 6 0 1.893293 1.412023 -0.124550 4 6 0 3.081354 0.697393 0.096331 5 6 0 3.081353 -0.697399 0.096333 6 6 0 1.893290 -1.412028 -0.124545 7 6 0 -0.649566 -1.325481 -0.420944 8 6 0 -0.649563 1.325481 -0.420949 9 1 0 1.899976 2.500224 -0.120953 10 1 0 4.007671 1.241761 0.276854 11 1 0 4.007669 -1.241769 0.276858 12 1 0 1.899970 -2.500229 -0.120946 13 1 0 -0.743317 -2.245826 0.186368 14 1 0 -0.884780 1.654443 -1.451760 15 16 0 -1.703560 0.000002 0.143452 16 8 0 -1.732476 0.000005 1.588310 17 8 0 -2.953763 0.000002 -0.580535 18 1 0 -0.743312 2.245829 0.186360 19 1 0 -0.884783 -1.654446 -1.451753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 C 1.493334 2.450220 3.748054 4.275436 3.818614 8 C 2.450220 1.493334 2.561534 3.818614 4.275436 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880726 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912260 3.415796 2.166350 13 H 2.171833 3.333247 4.519761 4.826878 4.127206 14 H 3.068552 2.169320 3.088356 4.363800 4.863945 15 S 2.556913 2.556912 3.873368 4.835698 4.835698 16 O 3.179012 3.179012 4.251339 5.087761 5.087762 17 O 3.739444 3.739444 5.069090 6.112867 6.112867 18 H 3.333247 2.171833 2.782729 4.127206 4.826878 19 H 2.169320 3.068552 4.345390 4.863945 4.363800 6 7 8 9 10 6 C 0.000000 7 C 2.561534 0.000000 8 C 3.748054 2.650963 0.000000 9 H 3.912260 4.607188 2.823148 0.000000 10 H 3.416771 5.363535 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363535 4.313136 2.483531 12 H 1.088228 2.823148 4.607188 5.000454 4.313136 13 H 2.782729 1.106640 3.623791 5.441180 5.894348 14 H 4.345389 3.161938 1.107300 3.200196 5.205236 15 S 3.873368 1.785036 1.785036 4.393915 5.846189 16 O 4.251340 2.639454 2.639453 4.729417 6.017572 17 O 5.069090 2.663025 2.663025 5.479152 7.123106 18 H 4.519762 3.623791 1.106640 2.673224 4.856766 19 H 3.088356 1.107300 3.161938 5.175635 5.942408 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.856766 2.673224 0.000000 14 H 5.942408 5.175635 4.232679 0.000000 15 S 5.846189 4.393915 2.442878 2.439729 0.000000 16 O 6.017572 4.729418 2.826241 3.563394 1.445147 17 O 7.123106 5.479152 3.243140 2.788709 1.444702 18 H 5.894349 5.441180 4.491655 1.747337 2.442878 19 H 5.205236 3.200196 1.747337 3.308889 2.439729 16 17 18 19 16 O 0.000000 17 O 2.489063 0.000000 18 H 2.826240 3.243140 0.000000 19 H 3.563394 2.788708 4.232679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904248 0.7048874 0.6281797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6130411043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961430965531E-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 0.000166365 0.000000177 0.000802449 2 6 0.000166365 -0.000000174 0.000802447 3 6 0.000326199 -0.000035714 -0.000140194 4 6 0.000510924 0.000011742 -0.001207152 5 6 0.000510923 -0.000011747 -0.001207148 6 6 0.000326197 0.000035713 -0.000140189 7 6 0.000175577 -0.000119642 0.001287574 8 6 0.000175577 0.000119647 0.001287576 9 1 0.000026857 -0.000003039 -0.000013043 10 1 0.000044335 -0.000004017 -0.000176513 11 1 0.000044335 0.000004016 -0.000176513 12 1 0.000026857 0.000003039 -0.000013042 13 1 0.000024217 0.000043305 0.000165293 14 1 0.000029336 0.000082328 0.000143518 15 16 -0.000758690 0.000000000 0.000194221 16 8 -0.002683512 -0.000000001 -0.000012393 17 8 0.000834586 -0.000000002 -0.001905703 18 1 0.000024218 -0.000043304 0.000165294 19 1 0.000029336 -0.000082326 0.000143518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683512 RMS 0.000603611 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 = 0.005836547 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45466 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709345 -0.711643 -0.313643 2 6 0 0.709347 0.711640 -0.313645 3 6 0 1.895972 1.411890 -0.125761 4 6 0 3.085701 0.697406 0.086146 5 6 0 3.085699 -0.697413 0.086148 6 6 0 1.895969 -1.411894 -0.125757 7 6 0 -0.648011 -1.326447 -0.410012 8 6 0 -0.648008 1.326447 -0.410017 9 1 0 1.902630 2.500100 -0.122286 10 1 0 4.013393 1.241798 0.259373 11 1 0 4.013391 -1.241806 0.259376 12 1 0 1.902625 -2.500105 -0.122279 13 1 0 -0.740925 -2.242673 0.203855 14 1 0 -0.882112 1.663263 -1.438675 15 16 0 -1.705824 0.000002 0.144018 16 8 0 -1.749492 0.000005 1.588507 17 8 0 -2.948663 0.000002 -0.592778 18 1 0 -0.740920 2.242676 0.203847 19 1 0 -0.882116 -1.663267 -1.438669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 C 1.493214 2.450614 3.748485 4.275834 3.818698 8 C 2.450614 1.493214 2.561238 3.818698 4.275834 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 H 2.171438 3.331526 4.518595 4.827110 4.128527 14 H 3.072233 2.168875 3.082967 4.359071 4.862243 15 S 2.559089 2.559089 3.878034 4.842358 4.842358 16 O 3.189122 3.189121 4.268670 5.111022 5.111022 17 O 3.737028 3.737028 5.067743 6.112352 6.112352 18 H 3.331526 2.171438 2.784250 4.128527 4.827110 19 H 2.168875 3.072233 4.347193 4.862243 4.359071 6 7 8 9 10 6 C 0.000000 7 C 2.561238 0.000000 8 C 3.748485 2.652893 0.000000 9 H 3.912002 4.607713 2.822412 0.000000 10 H 3.416707 5.364014 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364014 4.313101 2.483603 12 H 1.088237 2.822412 4.607713 5.000205 4.313101 13 H 2.784250 1.106769 3.622718 5.439545 5.894757 14 H 4.347193 3.170381 1.107424 3.191859 5.198747 15 S 3.878034 1.784764 1.784764 4.397994 5.853615 16 O 4.268670 2.639472 2.639472 4.745028 6.043136 17 O 5.067743 2.661929 2.661929 5.477855 7.123092 18 H 4.518596 3.622718 1.106769 2.676003 4.858841 19 H 3.082967 1.107424 3.170381 5.178929 5.940434 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858841 2.676003 0.000000 14 H 5.940434 5.178928 4.239597 0.000000 15 S 5.853615 4.397995 2.442172 2.439233 0.000000 16 O 6.043136 4.745028 2.822069 3.561265 1.445149 17 O 7.123092 5.477855 3.246278 2.784351 1.444824 18 H 5.894758 5.439546 4.485349 1.747435 2.442172 19 H 5.198747 3.191859 1.747435 3.326530 2.439233 16 17 18 19 16 O 0.000000 17 O 2.489180 0.000000 18 H 2.822069 3.246278 0.000000 19 H 3.561265 2.784351 4.239597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925829 0.7034193 0.6267535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5303304662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964489898612E-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 0.000160432 -0.000000278 0.000770564 2 6 0.000160432 0.000000281 0.000770564 3 6 0.000307994 -0.000034922 -0.000138240 4 6 0.000476703 0.000011683 -0.001163893 5 6 0.000476702 -0.000011688 -0.001163890 6 6 0.000307993 0.000034922 -0.000138235 7 6 0.000168773 -0.000115276 0.001251228 8 6 0.000168774 0.000115281 0.001251231 9 1 0.000025322 -0.000002976 -0.000012844 10 1 0.000040465 -0.000003981 -0.000169899 11 1 0.000040465 0.000003980 -0.000169898 12 1 0.000025322 0.000002976 -0.000012844 13 1 0.000023613 0.000043676 0.000160294 14 1 0.000027996 0.000079754 0.000141096 15 16 -0.000715884 0.000000001 0.000189293 16 8 -0.002586179 -0.000000001 -0.000036620 17 8 0.000839467 -0.000000002 -0.001829296 18 1 0.000023613 -0.000043675 0.000160294 19 1 0.000027996 -0.000079754 0.000141096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586179 RMS 0.000582045 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 = 0.006106609 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69897 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710590 -0.711557 -0.306923 2 6 0 0.710591 0.711554 -0.306925 3 6 0 1.898591 1.411758 -0.126998 4 6 0 3.089908 0.697421 0.075970 5 6 0 3.089906 -0.697427 0.075972 6 6 0 1.898588 -1.411762 -0.126994 7 6 0 -0.646460 -1.327407 -0.399004 8 6 0 -0.646457 1.327407 -0.399009 9 1 0 1.905222 2.499978 -0.123646 10 1 0 4.018912 1.241833 0.241933 11 1 0 4.018910 -1.241841 0.241936 12 1 0 1.905217 -2.499982 -0.123639 13 1 0 -0.738513 -2.239405 0.221484 14 1 0 -0.879494 1.672159 -1.425410 15 16 0 -1.708029 0.000002 0.144588 16 8 0 -1.766487 0.000005 1.588558 17 8 0 -2.943352 0.000002 -0.604969 18 1 0 -0.738509 2.239407 0.221476 19 1 0 -0.879497 -1.672162 -1.425403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823520 2.430862 1.403820 7 C 1.493095 2.451006 3.748906 4.276210 3.818758 8 C 2.451006 1.493095 2.560932 3.818758 4.276210 9 H 3.431427 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911747 3.415659 2.166227 13 H 2.171044 3.329756 4.517383 4.827311 4.129851 14 H 3.075951 2.168441 3.077570 4.354354 4.860578 15 S 2.561229 2.561229 3.882592 4.848846 4.848846 16 O 3.199231 3.199231 4.285905 5.134091 5.134091 17 O 3.734493 3.734493 5.066155 6.111489 6.111489 18 H 3.329757 2.171044 2.785809 4.129851 4.827311 19 H 2.168441 3.075952 4.349045 4.860579 4.354354 6 7 8 9 10 6 C 0.000000 7 C 2.560932 0.000000 8 C 3.748906 2.654814 0.000000 9 H 3.911747 4.608229 2.821669 0.000000 10 H 3.416643 5.364466 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364466 4.313066 2.483674 12 H 1.088245 2.821669 4.608229 4.999960 4.313066 13 H 2.785809 1.106896 3.621551 5.437849 5.895128 14 H 4.349045 3.178869 1.107546 3.183475 5.192263 15 S 3.882593 1.784499 1.784499 4.401979 5.860843 16 O 4.285905 2.639486 2.639486 4.760563 6.068475 17 O 5.066155 2.660855 2.660856 5.476333 7.122676 18 H 4.517383 3.621551 1.106896 2.678865 4.860929 19 H 3.077569 1.107546 3.178869 5.182276 5.938501 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860928 2.678866 0.000000 14 H 5.938501 5.182276 4.246465 0.000000 15 S 5.860843 4.401979 2.441478 2.438744 0.000000 16 O 6.068475 4.760564 2.817903 3.559053 1.445154 17 O 7.122676 5.476333 3.249505 2.780062 1.444942 18 H 5.895128 5.437849 4.478812 1.747535 2.441478 19 H 5.192263 3.183475 1.747535 3.344321 2.438744 16 17 18 19 16 O 0.000000 17 O 2.489292 0.000000 18 H 2.817903 3.249505 0.000000 19 H 3.559053 2.780062 4.246465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946574 0.7019906 0.6253663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4497129198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967440801078E-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 0.000154523 -0.000000739 0.000739506 2 6 0.000154523 0.000000741 0.000739504 3 6 0.000290380 -0.000034141 -0.000136063 4 6 0.000443977 0.000011618 -0.001121421 5 6 0.000443976 -0.000011622 -0.001121418 6 6 0.000290379 0.000034141 -0.000136059 7 6 0.000162058 -0.000110897 0.001214923 8 6 0.000162059 0.000110902 0.001214925 9 1 0.000023839 -0.000002914 -0.000012622 10 1 0.000036780 -0.000003946 -0.000163426 11 1 0.000036780 0.000003945 -0.000163426 12 1 0.000023839 0.000002914 -0.000012621 13 1 0.000022999 0.000044007 0.000155256 14 1 0.000026714 0.000077142 0.000138631 15 16 -0.000674799 0.000000000 0.000184193 16 8 -0.002490191 -0.000000001 -0.000059519 17 8 0.000842450 -0.000000002 -0.001754251 18 1 0.000022999 -0.000044007 0.000155257 19 1 0.000026714 -0.000077141 0.000138631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490191 RMS 0.000560887 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 = 0.006394872 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94328 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711828 -0.711471 -0.300235 2 6 0 0.711829 0.711468 -0.300237 3 6 0 1.901148 1.411628 -0.128259 4 6 0 3.093977 0.697436 0.065803 5 6 0 3.093975 -0.697442 0.065805 6 6 0 1.901145 -1.411632 -0.128255 7 6 0 -0.644912 -1.328361 -0.387921 8 6 0 -0.644909 1.328361 -0.387926 9 1 0 1.907750 2.499857 -0.125031 10 1 0 4.024230 1.241868 0.224534 11 1 0 4.024227 -1.241876 0.224538 12 1 0 1.907745 -2.499861 -0.125023 13 1 0 -0.736083 -2.236018 0.239253 14 1 0 -0.876923 1.681126 -1.411963 15 16 0 -1.710176 0.000002 0.145161 16 8 0 -1.783459 0.000005 1.588463 17 8 0 -2.937832 0.000002 -0.617104 18 1 0 -0.736078 2.236021 0.239245 19 1 0 -0.876927 -1.681129 -1.411957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390784 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430776 1.394878 0.000000 6 C 1.390784 2.439592 2.823260 2.430776 1.403770 7 C 1.492978 2.451396 3.749318 4.276565 3.818796 8 C 2.451396 1.492978 2.560618 3.818796 4.276565 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911496 3.415592 2.166165 13 H 2.170653 3.327938 4.516123 4.827483 4.131179 14 H 3.079706 2.168018 3.072166 4.349653 4.858952 15 S 2.563332 2.563332 3.887043 4.855161 4.855161 16 O 3.209335 3.209335 4.303039 5.156965 5.156965 17 O 3.731838 3.731838 5.064325 6.110278 6.110278 18 H 3.327939 2.170653 2.787408 4.131180 4.827483 19 H 2.168018 3.079706 4.350945 4.858952 4.349653 6 7 8 9 10 6 C 0.000000 7 C 2.560618 0.000000 8 C 3.749318 2.656723 0.000000 9 H 3.911496 4.608736 2.820919 0.000000 10 H 3.416579 5.364892 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364892 4.313031 2.483743 12 H 1.088254 2.820919 4.608736 4.999718 4.313031 13 H 2.787408 1.107023 3.620285 5.436089 5.895463 14 H 4.350945 3.187398 1.107667 3.175047 5.185785 15 S 3.887043 1.784240 1.784240 4.405867 5.867873 16 O 4.303039 2.639496 2.639496 4.776018 6.093584 17 O 5.064325 2.659804 2.659804 5.474585 7.121860 18 H 4.516124 3.620285 1.107023 2.681815 4.863033 19 H 3.072166 1.107667 3.187398 5.185677 5.936611 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863032 2.681816 0.000000 14 H 5.936611 5.185677 4.253277 0.000000 15 S 5.867873 4.405867 2.440798 2.438262 0.000000 16 O 6.093585 4.776019 2.813746 3.556759 1.445161 17 O 7.121860 5.474585 3.252819 2.775847 1.445057 18 H 5.895463 5.436089 4.472038 1.747637 2.440798 19 H 5.185785 3.175046 1.747637 3.362255 2.438262 16 17 18 19 16 O 0.000000 17 O 2.489399 0.000000 18 H 2.813745 3.252819 0.000000 19 H 3.556759 2.775847 4.253277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966501 0.7006014 0.6240177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3711922627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970285617129E-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 0.000148651 -0.000001204 0.000709250 2 6 0.000148651 0.000001207 0.000709250 3 6 0.000273351 -0.000033371 -0.000133691 4 6 0.000412708 0.000011541 -0.001079730 5 6 0.000412707 -0.000011545 -0.001079728 6 6 0.000273350 0.000033370 -0.000133686 7 6 0.000155438 -0.000106514 0.001178686 8 6 0.000155438 0.000106519 0.001178688 9 1 0.000022407 -0.000002852 -0.000012379 10 1 0.000033276 -0.000003912 -0.000157092 11 1 0.000033276 0.000003912 -0.000157092 12 1 0.000022407 0.000002852 -0.000012378 13 1 0.000022377 0.000044297 0.000150188 14 1 0.000025487 0.000074494 0.000136127 15 16 -0.000635396 0.000000001 0.000178959 16 8 -0.002395603 -0.000000001 -0.000081086 17 8 0.000843609 -0.000000003 -0.001680601 18 1 0.000022377 -0.000044297 0.000150188 19 1 0.000025487 -0.000074494 0.000136127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395603 RMS 0.000540137 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 = 0.006702678 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18759 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713059 -0.711386 -0.293578 2 6 0 0.713060 0.711383 -0.293580 3 6 0 1.903643 1.411500 -0.129544 4 6 0 3.097907 0.697451 0.055645 5 6 0 3.097906 -0.697458 0.055647 6 6 0 1.903640 -1.411504 -0.129540 7 6 0 -0.643367 -1.329309 -0.376764 8 6 0 -0.643364 1.329309 -0.376769 9 1 0 1.910214 2.499738 -0.126440 10 1 0 4.029347 1.241901 0.207177 11 1 0 4.029344 -1.241910 0.207181 12 1 0 1.910208 -2.499742 -0.126432 13 1 0 -0.733634 -2.232511 0.257156 14 1 0 -0.874399 1.690160 -1.398337 15 16 0 -1.712263 0.000002 0.145738 16 8 0 -1.800404 0.000005 1.588220 17 8 0 -2.932103 0.000002 -0.629182 18 1 0 -0.733629 2.232514 0.257148 19 1 0 -0.874403 -1.690163 -1.398330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791824 2.410321 1.403719 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390884 2.439475 2.823004 2.430692 1.403719 7 C 1.492863 2.451783 3.749721 4.276900 3.818814 8 C 2.451783 1.492863 2.560297 3.818814 4.276900 9 H 3.431097 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431097 3.911249 3.415527 2.166104 13 H 2.170265 3.326071 4.514818 4.827628 4.132516 14 H 3.083494 2.167607 3.066758 4.344969 4.857365 15 S 2.565396 2.565396 3.891385 4.861305 4.861305 16 O 3.219431 3.219430 4.320068 5.179640 5.179640 17 O 3.729062 3.729062 5.062252 6.108719 6.108719 18 H 3.326071 2.170265 2.789050 4.132516 4.827628 19 H 2.167607 3.083495 4.352892 4.857365 4.344969 6 7 8 9 10 6 C 0.000000 7 C 2.560297 0.000000 8 C 3.749721 2.658618 0.000000 9 H 3.911249 4.609234 2.820165 0.000000 10 H 3.416514 5.365293 4.709869 2.486800 0.000000 11 H 2.158880 4.709869 5.365293 4.312996 2.483811 12 H 1.088262 2.820165 4.609234 4.999480 4.312996 13 H 2.789050 1.107148 3.618918 5.434267 5.895763 14 H 4.352892 3.195963 1.107786 3.166577 5.179318 15 S 3.891385 1.783988 1.783988 4.409659 5.874706 16 O 4.320069 2.639502 2.639502 4.791388 6.118462 17 O 5.062252 2.658777 2.658777 5.472610 7.120646 18 H 4.514818 3.618918 1.107148 2.684856 4.865157 19 H 3.066758 1.107786 3.195963 5.189130 5.934764 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 4.865157 2.684857 0.000000 14 H 5.934763 5.189129 4.260025 0.000000 15 S 5.874706 4.409660 2.440132 2.437789 0.000000 16 O 6.118462 4.791389 2.809601 3.554382 1.445172 17 O 7.120646 5.472610 3.256221 2.771710 1.445168 18 H 5.895763 5.434267 4.465025 1.747739 2.440132 19 H 5.179318 3.166577 1.747739 3.380323 2.437789 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 2.809601 3.256221 0.000000 19 H 3.554382 2.771710 4.260025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985628 0.6992513 0.6227075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2947722474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973026285797E-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 0.000142840 -0.000001694 0.000679780 2 6 0.000142840 0.000001696 0.000679778 3 6 0.000256881 -0.000032608 -0.000131147 4 6 0.000382873 0.000011429 -0.001038816 5 6 0.000382872 -0.000011433 -0.001038813 6 6 0.000256881 0.000032607 -0.000131144 7 6 0.000148921 -0.000102139 0.001142550 8 6 0.000148921 0.000102143 0.001142550 9 1 0.000021024 -0.000002792 -0.000012117 10 1 0.000029953 -0.000003878 -0.000150894 11 1 0.000029953 0.000003877 -0.000150894 12 1 0.000021024 0.000002792 -0.000012117 13 1 0.000021748 0.000044545 0.000145091 14 1 0.000024314 0.000071815 0.000133586 15 16 -0.000597669 0.000000000 0.000173612 16 8 -0.002302465 0.000000000 -0.000101314 17 8 0.000843025 -0.000000002 -0.001608366 18 1 0.000021748 -0.000044545 0.000145092 19 1 0.000024315 -0.000071814 0.000133585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302465 RMS 0.000519793 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 = 0.007031175 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43190 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714282 -0.711302 -0.286952 2 6 0 0.714284 0.711299 -0.286955 3 6 0 1.906074 1.411373 -0.130852 4 6 0 3.101700 0.697467 0.045497 5 6 0 3.101698 -0.697474 0.045500 6 6 0 1.906071 -1.411378 -0.130848 7 6 0 -0.641827 -1.330248 -0.365536 8 6 0 -0.641824 1.330248 -0.365541 9 1 0 1.912612 2.499620 -0.127871 10 1 0 4.034265 1.241934 0.189862 11 1 0 4.034262 -1.241942 0.189865 12 1 0 1.912607 -2.499625 -0.127863 13 1 0 -0.731168 -2.228882 0.275189 14 1 0 -0.871923 1.699257 -1.384529 15 16 0 -1.714291 0.000002 0.146318 16 8 0 -1.817318 0.000005 1.587827 17 8 0 -2.926165 0.000002 -0.641200 18 1 0 -0.731163 2.228884 0.275181 19 1 0 -0.871927 -1.699261 -1.384523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452168 3.750115 4.277215 3.818813 8 C 2.452168 1.492750 2.559970 3.818813 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395762 2.158880 1.089478 2.156809 11 H 3.395762 3.881336 3.416450 2.156809 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.169879 3.324154 4.513465 4.827748 4.133864 14 H 3.087315 2.167206 3.061348 4.340304 4.855818 15 S 2.567420 2.567419 3.895617 4.867278 4.867278 16 O 3.229513 3.229513 4.336988 5.202112 5.202112 17 O 3.726164 3.726164 5.059936 6.106813 6.106813 18 H 3.324154 2.169879 2.790736 4.133864 4.827748 19 H 2.167206 3.087315 4.354885 4.855818 4.340304 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750115 2.660496 0.000000 9 H 3.911005 4.609722 2.819408 0.000000 10 H 3.416450 5.365671 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365671 4.312963 2.483876 12 H 1.088271 2.819408 4.609722 4.999245 4.312963 13 H 2.790736 1.107272 3.617447 5.432381 5.896032 14 H 4.354885 3.204558 1.107904 3.158070 5.172864 15 S 3.895617 1.783743 1.783743 4.413354 5.881342 16 O 4.336988 2.639504 2.639504 4.806670 6.143103 17 O 5.059936 2.657773 2.657773 5.470408 7.119034 18 H 4.513466 3.617447 1.107272 2.687991 4.867305 19 H 3.061347 1.107904 3.204559 5.192632 5.932961 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867305 2.687991 0.000000 14 H 5.932961 5.192632 4.266703 0.000000 15 S 5.881342 4.413354 2.439480 2.437323 0.000000 16 O 6.143103 4.806670 2.805473 3.551920 1.445186 17 O 7.119034 5.470408 3.259709 2.767656 1.445276 18 H 5.896032 5.432381 4.457766 1.747843 2.439480 19 H 5.172864 3.158069 1.747843 3.398518 2.437323 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 2.805473 3.259709 0.000000 19 H 3.551920 2.767656 4.266703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003972 0.6979403 0.6214356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2204551919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975664738218E-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 0.000137073 -0.000002164 0.000651080 2 6 0.000137073 0.000002166 0.000651079 3 6 0.000241027 -0.000031862 -0.000128442 4 6 0.000354405 0.000011337 -0.000998678 5 6 0.000354404 -0.000011341 -0.000998676 6 6 0.000241027 0.000031861 -0.000128439 7 6 0.000142505 -0.000097777 0.001106531 8 6 0.000142505 0.000097781 0.001106533 9 1 0.000019695 -0.000002733 -0.000011842 10 1 0.000026792 -0.000003845 -0.000144833 11 1 0.000026792 0.000003844 -0.000144832 12 1 0.000019695 0.000002733 -0.000011842 13 1 0.000021115 0.000044749 0.000139976 14 1 0.000023192 0.000069108 0.000131008 15 16 -0.000561508 0.000000001 0.000168194 16 8 -0.002210825 -0.000000001 -0.000120214 17 8 0.000840727 -0.000000003 -0.001537587 18 1 0.000021115 -0.000044748 0.000139976 19 1 0.000023192 -0.000069108 0.000131008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210825 RMS 0.000499853 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 = 0.007382677 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67621 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715497 -0.711218 -0.280357 2 6 0 0.715498 0.711216 -0.280359 3 6 0 1.908441 1.411249 -0.132182 4 6 0 3.105355 0.697483 0.035360 5 6 0 3.105353 -0.697490 0.035362 6 6 0 1.908438 -1.411254 -0.132177 7 6 0 -0.640291 -1.331178 -0.354237 8 6 0 -0.640288 1.331178 -0.354242 9 1 0 1.914944 2.499505 -0.129324 10 1 0 4.038985 1.241966 0.172588 11 1 0 4.038982 -1.241974 0.172591 12 1 0 1.914938 -2.499510 -0.129317 13 1 0 -0.728686 -2.225128 0.293347 14 1 0 -0.869492 1.708415 -1.370541 15 16 0 -1.716260 0.000002 0.146900 16 8 0 -1.834198 0.000005 1.587283 17 8 0 -2.920019 0.000002 -0.653154 18 1 0 -0.728681 2.225130 0.293339 19 1 0 -0.869496 -1.708418 -1.370535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410660 1.403615 0.000000 5 C 2.410660 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 C 1.492638 2.452549 3.750500 4.277513 3.818796 8 C 2.452549 1.492638 2.559637 3.818796 4.277513 9 H 3.430777 2.158578 1.088279 2.165983 3.415402 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910765 3.415402 2.165983 13 H 2.169498 3.322186 4.512067 4.827844 4.135225 14 H 3.091167 2.166817 3.055937 4.335660 4.854311 15 S 2.569401 2.569401 3.899739 4.873078 4.873078 16 O 3.239577 3.239577 4.353794 5.224378 5.224378 17 O 3.723142 3.723142 5.057377 6.104561 6.104561 18 H 3.322186 2.169498 2.792469 4.135225 4.827844 19 H 2.166817 3.091167 4.356923 4.854312 4.335660 6 7 8 9 10 6 C 0.000000 7 C 2.559637 0.000000 8 C 3.750500 2.662357 0.000000 9 H 3.910765 4.610200 2.818649 0.000000 10 H 3.416385 5.366026 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366026 4.312929 2.483940 12 H 1.088279 2.818649 4.610200 4.999014 4.312929 13 H 2.792469 1.107395 3.615867 5.430431 5.896270 14 H 4.356922 3.213181 1.108019 3.149528 5.166427 15 S 3.899739 1.783505 1.783505 4.416951 5.887782 16 O 4.353794 2.639501 2.639501 4.821857 6.167504 17 O 5.057376 2.656794 2.656794 5.467978 7.117026 18 H 4.512067 3.615867 1.107395 2.691223 4.869480 19 H 3.055937 1.108019 3.213181 5.196183 5.931204 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869480 2.691223 0.000000 14 H 5.931203 5.196183 4.273301 0.000000 15 S 5.887782 4.416951 2.438842 2.436866 0.000000 16 O 6.167505 4.821858 2.801365 3.549372 1.445203 17 O 7.117026 5.467978 3.263282 2.763689 1.445380 18 H 5.896271 5.430431 4.450258 1.747947 2.438842 19 H 5.166427 3.149528 1.747947 3.416832 2.436866 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 2.801364 3.263282 0.000000 19 H 3.549372 2.763689 4.273301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021551 0.6966684 0.6202018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1482440270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978202895287E-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 0.000131375 -0.000002633 0.000623137 2 6 0.000131376 0.000002635 0.000623136 3 6 0.000225753 -0.000031130 -0.000125594 4 6 0.000327283 0.000011241 -0.000959313 5 6 0.000327283 -0.000011244 -0.000959311 6 6 0.000225753 0.000031129 -0.000125592 7 6 0.000136200 -0.000093440 0.001070661 8 6 0.000136200 0.000093444 0.001070662 9 1 0.000018417 -0.000002674 -0.000011555 10 1 0.000023796 -0.000003813 -0.000138905 11 1 0.000023796 0.000003813 -0.000138905 12 1 0.000018417 0.000002674 -0.000011554 13 1 0.000020476 0.000044907 0.000134845 14 1 0.000022118 0.000066378 0.000128395 15 16 -0.000526914 0.000000000 0.000162721 16 8 -0.002120718 0.000000000 -0.000137792 17 8 0.000836795 -0.000000002 -0.001468276 18 1 0.000020476 -0.000044907 0.000134846 19 1 0.000022118 -0.000066377 0.000128394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120718 RMS 0.000480316 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 = 0.007758490 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92052 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716701 -0.711136 -0.273792 2 6 0 0.716703 0.711133 -0.273794 3 6 0 1.910743 1.411128 -0.133533 4 6 0 3.108872 0.697500 0.025234 5 6 0 3.108871 -0.697507 0.025236 6 6 0 1.910740 -1.411132 -0.133529 7 6 0 -0.638760 -1.332098 -0.342869 8 6 0 -0.638757 1.332098 -0.342874 9 1 0 1.917209 2.499392 -0.130799 10 1 0 4.043508 1.241997 0.155356 11 1 0 4.043506 -1.242005 0.155360 12 1 0 1.917204 -2.499396 -0.130791 13 1 0 -0.726188 -2.221247 0.311626 14 1 0 -0.867107 1.717627 -1.356372 15 16 0 -1.718170 0.000002 0.147485 16 8 0 -1.851042 0.000005 1.586587 17 8 0 -2.913666 0.000002 -0.665044 18 1 0 -0.726184 2.221250 0.311618 19 1 0 -0.867111 -1.717630 -1.356366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 C 1.492528 2.452926 3.750876 4.277793 3.818762 8 C 2.452926 1.492528 2.559300 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165922 3.415342 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910530 3.415342 2.165922 13 H 2.169120 3.320167 4.510623 4.827918 4.136603 14 H 3.095048 2.166439 3.050529 4.331040 4.852846 15 S 2.571340 2.571340 3.903749 4.878708 4.878708 16 O 3.249621 3.249621 4.370481 5.246434 5.246434 17 O 3.719995 3.719995 5.054572 6.101963 6.101963 18 H 3.320167 2.169120 2.794251 4.136603 4.827919 19 H 2.166439 3.095048 4.359004 4.852846 4.331040 6 7 8 9 10 6 C 0.000000 7 C 2.559300 0.000000 8 C 3.750876 2.664196 0.000000 9 H 3.910530 4.610668 2.817891 0.000000 10 H 3.416321 5.366361 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366361 4.312896 2.484002 12 H 1.088287 2.817891 4.610668 4.998788 4.312896 13 H 2.794251 1.107517 3.614177 5.428418 5.896481 14 H 4.359004 3.221825 1.108132 3.140956 5.160009 15 S 3.903749 1.783273 1.783273 4.420449 5.894027 16 O 4.370481 2.639493 2.639493 4.836947 6.191663 17 O 5.054572 2.655839 2.655840 5.465320 7.114624 18 H 4.510623 3.614177 1.107517 2.694554 4.871685 19 H 3.050529 1.108132 3.221825 5.199781 5.929492 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871685 2.694554 0.000000 14 H 5.929492 5.199781 4.279814 0.000000 15 S 5.894027 4.420449 2.438220 2.436417 0.000000 16 O 6.191663 4.836948 2.797281 3.546739 1.445223 17 O 7.114624 5.465319 3.266939 2.759814 1.445480 18 H 5.896481 5.428418 4.442497 1.748052 2.438220 19 H 5.160009 3.140956 1.748052 3.435257 2.436417 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 2.797281 3.266939 0.000000 19 H 3.546739 2.759814 4.279814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038382 0.6954352 0.6190059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0781409788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980642664868E-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 0.000125756 -0.000003106 0.000595935 2 6 0.000125756 0.000003109 0.000595936 3 6 0.000211053 -0.000030412 -0.000122618 4 6 0.000301475 0.000011133 -0.000920719 5 6 0.000301475 -0.000011137 -0.000920718 6 6 0.000211053 0.000030411 -0.000122616 7 6 0.000130006 -0.000089135 0.001034957 8 6 0.000130006 0.000089139 0.001034958 9 1 0.000017189 -0.000002617 -0.000011255 10 1 0.000020959 -0.000003782 -0.000133109 11 1 0.000020959 0.000003781 -0.000133109 12 1 0.000017189 0.000002617 -0.000011255 13 1 0.000019835 0.000045019 0.000129704 14 1 0.000021093 0.000063627 0.000125748 15 16 -0.000493849 0.000000001 0.000157208 16 8 -0.002032175 -0.000000001 -0.000154056 17 8 0.000831292 -0.000000003 -0.001400446 18 1 0.000019835 -0.000045019 0.000129704 19 1 0.000021093 -0.000063627 0.000125748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032175 RMS 0.000461178 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 = 0.008160585 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16483 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717896 -0.711055 -0.267257 2 6 0 0.717898 0.711052 -0.267259 3 6 0 1.912979 1.411008 -0.134905 4 6 0 3.112253 0.697517 0.015119 5 6 0 3.112251 -0.697524 0.015121 6 6 0 1.912976 -1.411013 -0.134901 7 6 0 -0.637234 -1.333006 -0.331433 8 6 0 -0.637231 1.333006 -0.331438 9 1 0 1.919407 2.499280 -0.132293 10 1 0 4.047837 1.242027 0.138166 11 1 0 4.047834 -1.242035 0.138170 12 1 0 1.919401 -2.499285 -0.132285 13 1 0 -0.723677 -2.217237 0.330021 14 1 0 -0.864767 1.726891 -1.342023 15 16 0 -1.720021 0.000002 0.148071 16 8 0 -1.867845 0.000005 1.585736 17 8 0 -2.907106 0.000002 -0.676866 18 1 0 -0.723672 2.217240 0.330013 19 1 0 -0.864771 -1.726894 -1.342017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453298 3.751243 4.278057 3.818714 8 C 2.453298 1.492421 2.558961 3.818714 4.278057 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396292 2.158874 1.089472 2.156923 11 H 3.396292 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910299 3.415284 2.165863 13 H 2.168746 3.318096 4.509133 4.827972 4.137999 14 H 3.098955 2.166073 3.045126 4.326446 4.851423 15 S 2.573235 2.573235 3.907647 4.884166 4.884166 16 O 3.259639 3.259639 4.387046 5.268276 5.268276 17 O 3.716722 3.716722 5.051523 6.099020 6.099020 18 H 3.318096 2.168746 2.796085 4.137999 4.827972 19 H 2.166074 3.098955 4.361129 4.851423 4.326446 6 7 8 9 10 6 C 0.000000 7 C 2.558961 0.000000 8 C 3.751243 2.666012 0.000000 9 H 3.910299 4.611127 2.817135 0.000000 10 H 3.416257 5.366675 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366675 4.312864 2.484062 12 H 1.088294 2.817135 4.611127 4.998566 4.312864 13 H 2.796085 1.107637 3.612372 5.426340 5.896665 14 H 4.361129 3.230485 1.108242 3.132357 5.153613 15 S 3.907647 1.783049 1.783049 4.423848 5.900077 16 O 4.387046 2.639481 2.639481 4.851936 6.215575 17 O 5.051522 2.654911 2.654911 5.462433 7.111830 18 H 4.509133 3.612372 1.107637 2.697988 4.873924 19 H 3.045126 1.108242 3.230485 5.203425 5.927828 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873924 2.697988 0.000000 14 H 5.927828 5.203424 4.286232 0.000000 15 S 5.900077 4.423848 2.437614 2.435977 0.000000 16 O 6.215575 4.851936 2.793225 3.544020 1.445245 17 O 7.111830 5.462433 3.270678 2.756035 1.445576 18 H 5.896665 5.426340 4.434478 1.748158 2.437614 19 H 5.153613 3.132356 1.748158 3.453785 2.435977 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 2.793225 3.270678 0.000000 19 H 3.544020 2.756035 4.286233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054481 0.6942408 0.6178476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0101479982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982985939074E-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 0.000120221 -0.000003573 0.000569466 2 6 0.000120221 0.000003575 0.000569465 3 6 0.000196930 -0.000029709 -0.000119524 4 6 0.000276942 0.000011024 -0.000882894 5 6 0.000276941 -0.000011028 -0.000882892 6 6 0.000196929 0.000029709 -0.000119522 7 6 0.000123929 -0.000084873 0.000999440 8 6 0.000123929 0.000084876 0.000999440 9 1 0.000016011 -0.000002561 -0.000010946 10 1 0.000018275 -0.000003751 -0.000127444 11 1 0.000018275 0.000003750 -0.000127444 12 1 0.000016011 0.000002561 -0.000010945 13 1 0.000019191 0.000045083 0.000124558 14 1 0.000020114 0.000060861 0.000123069 15 16 -0.000462274 0.000000000 0.000151672 16 8 -0.001945222 0.000000001 -0.000169020 17 8 0.000824272 -0.000000002 -0.001334107 18 1 0.000019191 -0.000045083 0.000124559 19 1 0.000020114 -0.000060860 0.000123069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945222 RMS 0.000442434 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 = 0.008588256 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40913 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719080 -0.710974 -0.260751 2 6 0 0.719081 0.710972 -0.260753 3 6 0 1.915149 1.410891 -0.136298 4 6 0 3.115496 0.697534 0.005016 5 6 0 3.115495 -0.697541 0.005018 6 6 0 1.915146 -1.410896 -0.136293 7 6 0 -0.635714 -1.333901 -0.319931 8 6 0 -0.635711 1.333902 -0.319935 9 1 0 1.921536 2.499172 -0.133806 10 1 0 4.051970 1.242056 0.121018 11 1 0 4.051967 -1.242064 0.121022 12 1 0 1.921531 -2.499176 -0.133798 13 1 0 -0.721152 -2.213098 0.348527 14 1 0 -0.862471 1.736202 -1.327494 15 16 0 -1.721813 0.000002 0.148658 16 8 0 -1.884605 0.000005 1.584731 17 8 0 -2.900340 0.000002 -0.688619 18 1 0 -0.721147 2.213100 0.348520 19 1 0 -0.862475 -1.736205 -1.327488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 C 1.492315 2.453666 3.751601 4.278305 3.818653 8 C 2.453666 1.492315 2.558620 3.818653 4.278305 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910074 3.415228 2.165804 13 H 2.168377 3.315973 4.507597 4.828006 4.139416 14 H 3.102889 2.165720 3.039729 4.321879 4.850042 15 S 2.575084 2.575084 3.911432 4.889452 4.889452 16 O 3.269628 3.269628 4.403483 5.289901 5.289901 17 O 3.713322 3.713322 5.048227 6.095733 6.095733 18 H 3.315973 2.168377 2.797971 4.139416 4.828006 19 H 2.165720 3.102889 4.363295 4.850042 4.321879 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751601 2.667803 0.000000 9 H 3.910074 4.611574 2.816383 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816383 4.611574 4.998348 4.312832 13 H 2.797971 1.107755 3.610449 5.424198 5.896824 14 H 4.363295 3.239157 1.108351 3.123734 5.147242 15 S 3.911432 1.782831 1.782831 4.427147 5.905932 16 O 4.403484 2.639464 2.639464 4.866818 6.239236 17 O 5.048227 2.654008 2.654009 5.459319 7.108645 18 H 4.507597 3.610449 1.107755 2.701527 4.876200 19 H 3.039729 1.108351 3.239157 5.207112 5.926211 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876200 2.701527 0.000000 14 H 5.926211 5.207111 4.292550 0.000000 15 S 5.905932 4.427147 2.437023 2.435546 0.000000 16 O 6.239236 4.866818 2.789201 3.541214 1.445270 17 O 7.108645 5.459318 3.274499 2.752356 1.445669 18 H 5.896824 5.424198 4.426198 1.748264 2.437023 19 H 5.147242 3.123734 1.748264 3.472407 2.435546 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 2.789201 3.274499 0.000000 19 H 3.541214 2.752356 4.292550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069866 0.6930851 0.6167270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9442692262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985234591577E-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 0.000114777 -0.000004027 0.000543719 2 6 0.000114777 0.000004029 0.000543720 3 6 0.000183370 -0.000029022 -0.000116327 4 6 0.000253651 0.000010906 -0.000845837 5 6 0.000253650 -0.000010909 -0.000845835 6 6 0.000183369 0.000029022 -0.000116325 7 6 0.000117992 -0.000080704 0.000964126 8 6 0.000117992 0.000080708 0.000964128 9 1 0.000014886 -0.000002504 -0.000010626 10 1 0.000015741 -0.000003720 -0.000121907 11 1 0.000015741 0.000003720 -0.000121906 12 1 0.000014886 0.000002504 -0.000010626 13 1 0.000018543 0.000045097 0.000119425 14 1 0.000019180 0.000058071 0.000120331 15 16 -0.000432159 0.000000002 0.000146110 16 8 -0.001859895 -0.000000001 -0.000182639 17 8 0.000815776 -0.000000002 -0.001269285 18 1 0.000018543 -0.000045097 0.000119424 19 1 0.000019180 -0.000058071 0.000120332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859895 RMS 0.000424084 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 = 0.009040839 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65344 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720251 -0.710896 -0.254274 2 6 0 0.720253 0.710893 -0.254276 3 6 0 1.917251 1.410777 -0.137709 4 6 0 3.118603 0.697552 -0.005075 5 6 0 3.118601 -0.697559 -0.005073 6 6 0 1.917248 -1.410782 -0.137705 7 6 0 -0.634200 -1.334783 -0.308364 8 6 0 -0.634197 1.334783 -0.308368 9 1 0 1.923597 2.499065 -0.135338 10 1 0 4.055911 1.242084 0.103912 11 1 0 4.055908 -1.242092 0.103916 12 1 0 1.923592 -2.499070 -0.135330 13 1 0 -0.718614 -2.208825 0.367139 14 1 0 -0.860219 1.745555 -1.312787 15 16 0 -1.723546 0.000002 0.149246 16 8 0 -1.901318 0.000005 1.583570 17 8 0 -2.893369 0.000002 -0.700299 18 1 0 -0.718609 2.208828 0.367131 19 1 0 -0.860223 -1.745558 -1.312781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 C 1.492212 2.454029 3.751949 4.278539 3.818580 8 C 2.454029 1.492212 2.558278 3.818580 4.278539 9 H 3.430166 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881888 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165746 13 H 2.168013 3.313797 4.506016 4.828023 4.140857 14 H 3.106845 2.165377 3.034341 4.317342 4.848704 15 S 2.576887 2.576887 3.915103 4.894568 4.894568 16 O 3.279584 3.279584 4.419790 5.311306 5.311306 17 O 3.709793 3.709793 5.044687 6.092103 6.092103 18 H 3.313797 2.168013 2.799913 4.140857 4.828023 19 H 2.165377 3.106845 4.365501 4.848704 4.317342 6 7 8 9 10 6 C 0.000000 7 C 2.558278 0.000000 8 C 3.751949 2.669566 0.000000 9 H 3.909853 4.612012 2.815635 0.000000 10 H 3.416131 5.367248 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367248 4.312801 2.484176 12 H 1.088309 2.815635 4.612012 4.998135 4.312801 13 H 2.799913 1.107872 3.608407 5.421992 5.896961 14 H 4.365501 3.247835 1.108457 3.115092 5.140900 15 S 3.915103 1.782620 1.782620 4.430345 5.911593 16 O 4.419791 2.639443 2.639443 4.881590 6.262645 17 O 5.044687 2.653133 2.653133 5.455975 7.105070 18 H 4.506016 3.608407 1.107872 2.705174 4.878516 19 H 3.034341 1.108457 3.247835 5.210840 5.924643 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878516 2.705175 0.000000 14 H 5.924642 5.210839 4.298759 0.000000 15 S 5.911594 4.430345 2.436449 2.435124 0.000000 16 O 6.262645 4.881590 2.785215 3.538321 1.445298 17 O 7.105070 5.455975 3.278399 2.748781 1.445757 18 H 5.896961 5.421992 4.417654 1.748371 2.436449 19 H 5.140900 3.115092 1.748371 3.491113 2.435124 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 2.785215 3.278399 0.000000 19 H 3.538321 2.748781 4.298759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084553 0.6919678 0.6156437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8805010383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987390473712E-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 0.000109440 -0.000004499 0.000518672 2 6 0.000109440 0.000004501 0.000518670 3 6 0.000170373 -0.000028354 -0.000113028 4 6 0.000231568 0.000010785 -0.000809534 5 6 0.000231568 -0.000010788 -0.000809534 6 6 0.000170373 0.000028353 -0.000113026 7 6 0.000112144 -0.000076544 0.000929035 8 6 0.000112144 0.000076547 0.000929035 9 1 0.000013807 -0.000002451 -0.000010302 10 1 0.000013350 -0.000003690 -0.000116498 11 1 0.000013350 0.000003689 -0.000116499 12 1 0.000013807 0.000002451 -0.000010301 13 1 0.000017896 0.000045060 0.000114282 14 1 0.000018289 0.000055285 0.000117588 15 16 -0.000403455 -0.000000001 0.000140574 16 8 -0.001776180 0.000000001 -0.000195055 17 8 0.000805900 -0.000000002 -0.001205952 18 1 0.000017896 -0.000045060 0.000114284 19 1 0.000018289 -0.000055283 0.000117588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776180 RMS 0.000406117 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 = 0.009534412 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89775 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721410 -0.710818 -0.247825 2 6 0 0.721411 0.710816 -0.247828 3 6 0 1.919285 1.410665 -0.139140 4 6 0 3.121573 0.697569 -0.015153 5 6 0 3.121572 -0.697576 -0.015151 6 6 0 1.919282 -1.410670 -0.139135 7 6 0 -0.632692 -1.335649 -0.296734 8 6 0 -0.632689 1.335650 -0.296738 9 1 0 1.925589 2.498961 -0.136887 10 1 0 4.059659 1.242111 0.086849 11 1 0 4.059656 -1.242119 0.086853 12 1 0 1.925584 -2.498966 -0.136879 13 1 0 -0.716066 -2.204419 0.385851 14 1 0 -0.858009 1.754946 -1.297901 15 16 0 -1.725219 0.000002 0.149835 16 8 0 -1.917981 0.000005 1.582251 17 8 0 -2.886195 0.000002 -0.711904 18 1 0 -0.716061 2.204422 0.385843 19 1 0 -0.858013 -1.754948 -1.297895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391583 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438731 2.821335 2.430133 1.403344 7 C 1.492111 2.454385 3.752288 4.278758 3.818497 8 C 2.454385 1.492111 2.557936 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165690 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909637 3.415120 2.165690 13 H 2.167654 3.311569 4.504390 4.828024 4.142323 14 H 3.110822 2.165047 3.028964 4.312837 4.847409 15 S 2.578642 2.578642 3.918659 4.899512 4.899512 16 O 3.289504 3.289504 4.435962 5.332486 5.332486 17 O 3.706136 3.706136 5.040900 6.088131 6.088131 18 H 3.311569 2.167654 2.801911 4.142323 4.828024 19 H 2.165048 3.110823 4.367747 4.847409 4.312837 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752288 2.671299 0.000000 9 H 3.909637 4.612438 2.814894 0.000000 10 H 3.416069 5.367507 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367507 4.312770 2.484230 12 H 1.088317 2.814894 4.612438 4.997927 4.312770 13 H 2.801911 1.107987 3.606240 5.419722 5.897077 14 H 4.367746 3.256514 1.108560 3.106434 5.134588 15 S 3.918659 1.782416 1.782416 4.433442 5.917062 16 O 4.435963 2.639418 2.639418 4.896248 6.285796 17 O 5.040899 2.652283 2.652283 5.452404 7.101107 18 H 4.504390 3.606240 1.107987 2.708932 4.880875 19 H 3.028964 1.108560 3.256514 5.214607 5.923123 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880875 2.708932 0.000000 14 H 5.923122 5.214607 4.304851 0.000000 15 S 5.917062 4.433442 2.435892 2.434711 0.000000 16 O 6.285797 4.896249 2.781270 3.535341 1.445328 17 O 7.101107 5.452404 3.282377 2.745315 1.445842 18 H 5.897077 5.419722 4.408842 1.748477 2.435892 19 H 5.134588 3.106434 1.748477 3.509894 2.434711 16 17 18 19 16 O 0.000000 17 O 2.490098 0.000000 18 H 2.781270 3.282377 0.000000 19 H 3.535341 2.745315 4.304851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098560 0.6908889 0.6145977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8188470507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989455404604E-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 0.000104207 -0.000004956 0.000494310 2 6 0.000104207 0.000004958 0.000494312 3 6 0.000157929 -0.000027702 -0.000109638 4 6 0.000210657 0.000010661 -0.000773987 5 6 0.000210657 -0.000010664 -0.000773985 6 6 0.000157929 0.000027702 -0.000109637 7 6 0.000106426 -0.000072455 0.000894177 8 6 0.000106426 0.000072459 0.000894179 9 1 0.000012776 -0.000002399 -0.000009969 10 1 0.000011098 -0.000003660 -0.000111217 11 1 0.000011098 0.000003660 -0.000111216 12 1 0.000012776 0.000002399 -0.000009969 13 1 0.000017248 0.000044973 0.000109150 14 1 0.000017442 0.000052490 0.000114816 15 16 -0.000376126 0.000000002 0.000135056 16 8 -0.001694107 -0.000000001 -0.000206223 17 8 0.000794668 -0.000000002 -0.001144124 18 1 0.000017248 -0.000044972 0.000109149 19 1 0.000017441 -0.000052491 0.000114816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694107 RMS 0.000388531 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 = 0.010064940 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14206 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722555 -0.710743 -0.241405 2 6 0 0.722557 0.710740 -0.241407 3 6 0 1.921251 1.410556 -0.140588 4 6 0 3.124408 0.697586 -0.025219 5 6 0 3.124406 -0.697593 -0.025217 6 6 0 1.921248 -1.410561 -0.140584 7 6 0 -0.631190 -1.336500 -0.285042 8 6 0 -0.631187 1.336500 -0.285047 9 1 0 1.927511 2.498860 -0.138452 10 1 0 4.063216 1.242137 0.069827 11 1 0 4.063214 -1.242146 0.069831 12 1 0 1.927505 -2.498865 -0.138444 13 1 0 -0.713507 -2.199878 0.404657 14 1 0 -0.855842 1.764369 -1.282838 15 16 0 -1.726834 0.000002 0.150425 16 8 0 -1.934591 0.000005 1.580775 17 8 0 -2.878817 0.000002 -0.723432 18 1 0 -0.713502 2.199881 0.404650 19 1 0 -0.855846 -1.764372 -1.282831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391681 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438636 2.821117 2.430059 1.403290 7 C 1.492013 2.454735 3.752617 4.278963 3.818404 8 C 2.454735 1.492013 2.557595 3.818404 4.278963 9 H 3.429878 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429878 3.909426 3.415069 2.165634 13 H 2.167301 3.309287 4.502719 4.828010 4.143818 14 H 3.114819 2.164730 3.023601 4.308366 4.846158 15 S 2.580348 2.580348 3.922101 4.904286 4.904286 16 O 3.299383 3.299383 4.451996 5.353439 5.353439 17 O 3.702349 3.702349 5.036866 6.083817 6.083817 18 H 3.309287 2.167301 2.803969 4.143818 4.828010 19 H 2.164730 3.114819 4.370029 4.846158 4.308366 6 7 8 9 10 6 C 0.000000 7 C 2.557595 0.000000 8 C 3.752617 2.672999 0.000000 9 H 3.909426 4.612854 2.814162 0.000000 10 H 3.416008 5.367751 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367751 4.312741 2.484283 12 H 1.088324 2.814162 4.612854 4.997725 4.312741 13 H 2.803969 1.108099 3.603948 5.417387 5.897174 14 H 4.370029 3.265188 1.108661 3.097765 5.128310 15 S 3.922101 1.782219 1.782219 4.436437 5.922337 16 O 4.451996 2.639389 2.639389 4.910789 6.308689 17 O 5.036866 2.651461 2.651461 5.448603 7.096759 18 H 4.502719 3.603948 1.108099 2.712803 4.883280 19 H 3.023601 1.108661 3.265188 5.218412 5.921652 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883280 2.712803 0.000000 14 H 5.921651 5.218412 4.310819 0.000000 15 S 5.922337 4.436437 2.435352 2.434309 0.000000 16 O 6.308689 4.910790 2.777370 3.532274 1.445360 17 O 7.096759 5.448603 3.286430 2.741962 1.445922 18 H 5.897175 5.417387 4.399759 1.748583 2.435352 19 H 5.128310 3.097765 1.748583 3.528741 2.434309 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.777370 3.286430 0.000000 19 H 3.532274 2.741962 4.310819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111903 0.6898482 0.6135888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7593079011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991431192796E-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 0.000099089 -0.000005411 0.000470628 2 6 0.000099090 0.000005412 0.000470624 3 6 0.000146030 -0.000027068 -0.000106169 4 6 0.000190886 0.000010532 -0.000739182 5 6 0.000190886 -0.000010534 -0.000739183 6 6 0.000146030 0.000027068 -0.000106167 7 6 0.000100832 -0.000068441 0.000859569 8 6 0.000100832 0.000068444 0.000859568 9 1 0.000011792 -0.000002349 -0.000009631 10 1 0.000008980 -0.000003632 -0.000106057 11 1 0.000008980 0.000003632 -0.000106058 12 1 0.000011792 0.000002349 -0.000009631 13 1 0.000016600 0.000044833 0.000104029 14 1 0.000016634 0.000049697 0.000112015 15 16 -0.000350151 -0.000000002 0.000129573 16 8 -0.001613679 0.000000002 -0.000216174 17 8 0.000782143 -0.000000002 -0.001083797 18 1 0.000016600 -0.000044833 0.000104031 19 1 0.000016635 -0.000049695 0.000112014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613679 RMS 0.000371319 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 = 0.010636070 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38637 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723686 -0.710668 -0.235011 2 6 0 0.723688 0.710666 -0.235013 3 6 0 1.923147 1.410450 -0.142054 4 6 0 3.127106 0.697604 -0.035272 5 6 0 3.127104 -0.697611 -0.035269 6 6 0 1.923144 -1.410455 -0.142050 7 6 0 -0.629696 -1.337332 -0.273291 8 6 0 -0.629693 1.337333 -0.273295 9 1 0 1.929363 2.498761 -0.140034 10 1 0 4.066584 1.242162 0.052848 11 1 0 4.066581 -1.242171 0.052852 12 1 0 1.929357 -2.498766 -0.140026 13 1 0 -0.710939 -2.195200 0.423553 14 1 0 -0.853716 1.773821 -1.267597 15 16 0 -1.728389 0.000002 0.151014 16 8 0 -1.951145 0.000005 1.579140 17 8 0 -2.871237 0.000002 -0.734881 18 1 0 -0.710934 2.195203 0.423546 19 1 0 -0.853720 -1.773824 -1.267591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820905 2.429987 1.403235 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557257 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.166954 3.306951 4.501004 4.827984 4.145343 14 H 3.118834 2.164424 3.018254 4.303930 4.844950 15 S 2.582004 2.582003 3.925426 4.908888 4.908888 16 O 3.309218 3.309218 4.467886 5.374161 5.374161 17 O 3.698431 3.698431 5.032586 6.079163 6.079163 18 H 3.306951 2.166954 2.806087 4.145343 4.827984 19 H 2.164424 3.118834 4.372348 4.844950 4.303930 6 7 8 9 10 6 C 0.000000 7 C 2.557257 0.000000 8 C 3.752937 2.674665 0.000000 9 H 3.909222 4.613258 2.813439 0.000000 10 H 3.415947 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813439 4.613258 4.997527 4.312712 13 H 2.806087 1.108210 3.601526 5.414988 5.897254 14 H 4.372348 3.273852 1.108758 3.089088 5.122069 15 S 3.925426 1.782028 1.782028 4.439330 5.927420 16 O 4.467886 2.639356 2.639356 4.925209 6.331318 17 O 5.032586 2.650667 2.650667 5.444575 7.092026 18 H 4.501004 3.601526 1.108210 2.716788 4.885733 19 H 3.018254 1.108758 3.273852 5.222252 5.920230 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885733 2.716788 0.000000 14 H 5.920230 5.222252 4.316655 0.000000 15 S 5.927420 4.439330 2.434830 2.433916 0.000000 16 O 6.331318 4.925209 2.773521 3.529121 1.445394 17 O 7.092026 5.444575 3.290557 2.738724 1.445998 18 H 5.897254 5.414988 4.390404 1.748689 2.434830 19 H 5.122069 3.089088 1.748689 3.547645 2.433916 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.773521 3.290558 0.000000 19 H 3.529121 2.738724 4.316655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124599 0.6888456 0.6126169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7018837553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993319607614E-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 0.000094101 -0.000005879 0.000447596 2 6 0.000094101 0.000005881 0.000447602 3 6 0.000134651 -0.000026453 -0.000102628 4 6 0.000172231 0.000010379 -0.000705113 5 6 0.000172231 -0.000010382 -0.000705109 6 6 0.000134651 0.000026453 -0.000102629 7 6 0.000095354 -0.000064497 0.000825219 8 6 0.000095354 0.000064500 0.000825222 9 1 0.000010855 -0.000002300 -0.000009287 10 1 0.000006990 -0.000003604 -0.000101023 11 1 0.000006990 0.000003603 -0.000101022 12 1 0.000010855 0.000002300 -0.000009288 13 1 0.000015953 0.000044641 0.000098928 14 1 0.000015868 0.000046902 0.000109183 15 16 -0.000325494 0.000000003 0.000124128 16 8 -0.001534900 -0.000000002 -0.000224942 17 8 0.000768389 -0.000000002 -0.001024948 18 1 0.000015952 -0.000044640 0.000098926 19 1 0.000015867 -0.000046905 0.000109185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534900 RMS 0.000354474 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 = 0.011253395 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63068 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724803 -0.710596 -0.228644 2 6 0 0.724804 0.710594 -0.228646 3 6 0 1.924973 1.410347 -0.143537 4 6 0 3.129669 0.697621 -0.045311 5 6 0 3.129667 -0.697628 -0.045308 6 6 0 1.924970 -1.410352 -0.143532 7 6 0 -0.628209 -1.338147 -0.261481 8 6 0 -0.628206 1.338147 -0.261486 9 1 0 1.931144 2.498665 -0.141631 10 1 0 4.069762 1.242186 0.035910 11 1 0 4.069760 -1.242195 0.035914 12 1 0 1.931138 -2.498670 -0.141622 13 1 0 -0.708363 -2.190384 0.442533 14 1 0 -0.851631 1.783296 -1.252182 15 16 0 -1.729885 0.000002 0.151603 16 8 0 -1.967640 0.000005 1.577346 17 8 0 -2.863455 0.000002 -0.746249 18 1 0 -0.708359 2.190388 0.442525 19 1 0 -0.851635 -1.783299 -1.252176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403182 7 C 1.491824 2.455414 3.753248 4.279337 3.818197 8 C 2.455414 1.491824 2.556921 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165525 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165525 13 H 2.166614 3.304561 4.499245 4.827946 4.146901 14 H 3.122863 2.164131 3.012924 4.299532 4.843786 15 S 2.583608 2.583608 3.928635 4.913320 4.913320 16 O 3.319006 3.319006 4.483630 5.394649 5.394649 17 O 3.694382 3.694382 5.028060 6.074169 6.074169 18 H 3.304561 2.166614 2.808268 4.146901 4.827946 19 H 2.164131 3.122863 4.374701 4.843786 4.299532 6 7 8 9 10 6 C 0.000000 7 C 2.556921 0.000000 8 C 3.753248 2.676294 0.000000 9 H 3.909023 4.613651 2.812728 0.000000 10 H 3.415888 5.368193 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368193 4.312684 2.484382 12 H 1.088337 2.812728 4.613651 4.997336 4.312684 13 H 2.808268 1.108318 3.598972 5.412525 5.897319 14 H 4.374701 3.282501 1.108853 3.080407 5.115866 15 S 3.928635 1.781845 1.781845 4.442121 5.932312 16 O 4.483630 2.639320 2.639320 4.939504 6.353681 17 O 5.028060 2.649900 2.649900 5.440318 7.086911 18 H 4.499245 3.598973 1.108318 2.720890 4.888237 19 H 3.012924 1.108853 3.282501 5.226125 5.918858 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888237 2.720890 0.000000 14 H 5.918857 5.226125 4.322352 0.000000 15 S 5.932312 4.442121 2.434326 2.433533 0.000000 16 O 6.353681 4.939504 2.769726 3.525881 1.445431 17 O 7.086911 5.440318 3.294756 2.735607 1.446070 18 H 5.897319 5.412526 4.380772 1.748794 2.434326 19 H 5.115866 3.080407 1.748794 3.566596 2.433533 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.769726 3.294756 0.000000 19 H 3.525881 2.735607 4.322352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136664 0.6878811 0.6116817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6465752139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995122384493E-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 0.000089212 -0.000006287 0.000425210 2 6 0.000089212 0.000006288 0.000425201 3 6 0.000123857 -0.000025860 -0.000099014 4 6 0.000154620 0.000010279 -0.000671771 5 6 0.000154620 -0.000010281 -0.000671774 6 6 0.000123856 0.000025859 -0.000099010 7 6 0.000090011 -0.000060657 0.000791146 8 6 0.000090011 0.000060658 0.000791144 9 1 0.000009962 -0.000002252 -0.000008942 10 1 0.000005127 -0.000003577 -0.000096103 11 1 0.000005127 0.000003577 -0.000096104 12 1 0.000009962 0.000002252 -0.000008940 13 1 0.000015305 0.000044391 0.000093844 14 1 0.000015136 0.000044116 0.000106323 15 16 -0.000302147 -0.000000003 0.000118710 16 8 -0.001457767 0.000000003 -0.000232511 17 8 0.000753455 -0.000000002 -0.000967579 18 1 0.000015306 -0.000044393 0.000093849 19 1 0.000015137 -0.000044111 0.000106321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457767 RMS 0.000337990 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 = 0.011918052 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87498 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725903 -0.710525 -0.222302 2 6 0 0.725905 0.710523 -0.222305 3 6 0 1.926729 1.410247 -0.145035 4 6 0 3.132097 0.697639 -0.055336 5 6 0 3.132095 -0.697646 -0.055334 6 6 0 1.926725 -1.410252 -0.145030 7 6 0 -0.626729 -1.338941 -0.249616 8 6 0 -0.626726 1.338942 -0.249620 9 1 0 1.932853 2.498572 -0.143241 10 1 0 4.072753 1.242210 0.019013 11 1 0 4.072750 -1.242219 0.019017 12 1 0 1.932848 -2.498577 -0.143233 13 1 0 -0.705781 -2.185430 0.461589 14 1 0 -0.849585 1.792790 -1.236593 15 16 0 -1.731323 0.000002 0.152192 16 8 0 -1.984072 0.000005 1.575392 17 8 0 -2.855474 0.000002 -0.757533 18 1 0 -0.705776 2.185433 0.461582 19 1 0 -0.849589 -1.792792 -1.236587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455742 3.753548 4.279506 3.818084 8 C 2.455742 1.491733 2.556590 3.818084 4.279506 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908830 3.414926 2.165473 13 H 2.166280 3.302117 4.497443 4.827898 4.148494 14 H 3.126906 2.163851 3.007616 4.295173 4.842667 15 S 2.585160 2.585160 3.931726 4.917582 4.917582 16 O 3.328742 3.328742 4.499224 5.414900 5.414900 17 O 3.690201 3.690201 5.023287 6.068837 6.068837 18 H 3.302117 2.166280 2.810512 4.148494 4.827898 19 H 2.163851 3.126906 4.377087 4.842667 4.295173 6 7 8 9 10 6 C 0.000000 7 C 2.556590 0.000000 8 C 3.753548 2.677883 0.000000 9 H 3.908830 4.614032 2.812029 0.000000 10 H 3.415830 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812029 4.614032 4.997150 4.312656 13 H 2.810512 1.108425 3.596285 5.409999 5.897370 14 H 4.377087 3.291129 1.108945 3.071727 5.109706 15 S 3.931726 1.781669 1.781669 4.444808 5.937012 16 O 4.499224 2.639282 2.639282 4.953670 6.375776 17 O 5.023287 2.649161 2.649161 5.435834 7.081415 18 H 4.497443 3.596285 1.108425 2.725111 4.890795 19 H 3.007616 1.108945 3.291129 5.230029 5.917535 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890795 2.725111 0.000000 14 H 5.917535 5.230029 4.327902 0.000000 15 S 5.937012 4.444808 2.433840 2.433161 0.000000 16 O 6.375776 4.953670 2.765992 3.522555 1.445469 17 O 7.081415 5.435834 3.299023 2.732614 1.446138 18 H 5.897370 5.409999 4.370863 1.748899 2.433840 19 H 5.109706 3.071727 1.748899 3.585583 2.433161 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.765991 3.299023 0.000000 19 H 3.522555 2.732614 4.327902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148116 0.6869544 0.6107833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5933823073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996841222693E-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 0.000084445 -0.000006684 0.000403421 2 6 0.000084445 0.000006686 0.000403427 3 6 0.000113575 -0.000025286 -0.000095339 4 6 0.000138044 0.000010175 -0.000639146 5 6 0.000138043 -0.000010177 -0.000639141 6 6 0.000113576 0.000025286 -0.000095339 7 6 0.000084789 -0.000056913 0.000757348 8 6 0.000084789 0.000056918 0.000757352 9 1 0.000009117 -0.000002206 -0.000008591 10 1 0.000003383 -0.000003550 -0.000091303 11 1 0.000003383 0.000003550 -0.000091303 12 1 0.000009117 0.000002206 -0.000008592 13 1 0.000014661 0.000044089 0.000088794 14 1 0.000014467 0.000041327 0.000103433 15 16 -0.000280045 0.000000004 0.000113318 16 8 -0.001382281 -0.000000004 -0.000238876 17 8 0.000737366 -0.000000001 -0.000911689 18 1 0.000014660 -0.000044088 0.000088791 19 1 0.000014466 -0.000041330 0.000103434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382281 RMS 0.000321857 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 = 0.012635758 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11929 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726988 -0.710457 -0.215986 2 6 0 0.726990 0.710454 -0.215988 3 6 0 1.928413 1.410151 -0.146549 4 6 0 3.134389 0.697656 -0.065348 5 6 0 3.134388 -0.697663 -0.065345 6 6 0 1.928410 -1.410155 -0.146544 7 6 0 -0.625258 -1.339715 -0.237695 8 6 0 -0.625255 1.339715 -0.237700 9 1 0 1.934491 2.498482 -0.144865 10 1 0 4.075557 1.242232 0.002157 11 1 0 4.075554 -1.242241 0.002161 12 1 0 1.934486 -2.498487 -0.144857 13 1 0 -0.703193 -2.180335 0.480718 14 1 0 -0.847578 1.802297 -1.220831 15 16 0 -1.732701 0.000002 0.152780 16 8 0 -2.000439 0.000005 1.573276 17 8 0 -2.847294 0.000002 -0.768731 18 1 0 -0.703188 2.180339 0.480710 19 1 0 -0.847583 -1.802299 -1.220825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456061 3.753838 4.279664 3.817967 8 C 2.456061 1.491645 2.556264 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.165954 3.299619 4.495598 4.827842 4.150124 14 H 3.130959 2.163583 3.002331 4.290855 4.841590 15 S 2.586660 2.586660 3.934700 4.921673 4.921673 16 O 3.338424 3.338424 4.514663 5.434912 5.434912 17 O 3.685888 3.685888 5.018267 6.063167 6.063167 18 H 3.299619 2.165954 2.812822 4.150124 4.827842 19 H 2.163583 3.130959 4.379504 4.841591 4.290855 6 7 8 9 10 6 C 0.000000 7 C 2.556264 0.000000 8 C 3.753838 2.679430 0.000000 9 H 3.908643 4.614400 2.811345 0.000000 10 H 3.415774 5.368578 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368578 4.312630 2.484473 12 H 1.088350 2.811345 4.614400 4.996970 4.312630 13 H 2.812822 1.108528 3.593460 5.407409 5.897409 14 H 4.379504 3.299730 1.109034 3.063052 5.103590 15 S 3.934700 1.781500 1.781500 4.447392 5.941521 16 O 4.514663 2.639241 2.639241 4.967703 6.397598 17 O 5.018267 2.648449 2.648449 5.431122 7.075540 18 H 4.495598 3.593460 1.108528 2.729453 4.893409 19 H 3.002331 1.109034 3.299730 5.233961 5.916262 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893409 2.729453 0.000000 14 H 5.916262 5.233961 4.333298 0.000000 15 S 5.941521 4.447392 2.433373 2.432799 0.000000 16 O 6.397598 4.967704 2.762321 3.519145 1.445509 17 O 7.075540 5.431122 3.303356 2.729748 1.446202 18 H 5.897409 5.407409 4.360674 1.749002 2.433373 19 H 5.103590 3.063052 1.749002 3.604596 2.432799 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.762321 3.303356 0.000000 19 H 3.519145 2.729748 4.333298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158969 0.6860656 0.6099214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423052942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998477782139E-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 0.000079852 -0.000007154 0.000382266 2 6 0.000079852 0.000007154 0.000382259 3 6 0.000103738 -0.000024732 -0.000091624 4 6 0.000122517 0.000010001 -0.000607201 5 6 0.000122517 -0.000010003 -0.000607204 6 6 0.000103737 0.000024731 -0.000091621 7 6 0.000079682 -0.000053242 0.000723841 8 6 0.000079682 0.000053244 0.000723839 9 1 0.000008315 -0.000002163 -0.000008240 10 1 0.000001755 -0.000003525 -0.000086618 11 1 0.000001755 0.000003524 -0.000086619 12 1 0.000008315 0.000002163 -0.000008238 13 1 0.000014017 0.000043729 0.000083761 14 1 0.000013808 0.000038566 0.000100518 15 16 -0.000259103 -0.000000004 0.000107980 16 8 -0.001308436 0.000000004 -0.000244131 17 8 0.000720169 -0.000000002 -0.000857249 18 1 0.000014018 -0.000043730 0.000083765 19 1 0.000013809 -0.000038562 0.000100517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308436 RMS 0.000306066 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 = 0.013417189 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36360 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728056 -0.710390 -0.209694 2 6 0 0.728057 0.710388 -0.209696 3 6 0 1.930025 1.410057 -0.148076 4 6 0 3.136547 0.697672 -0.075345 5 6 0 3.136545 -0.697680 -0.075343 6 6 0 1.930022 -1.410062 -0.148072 7 6 0 -0.623795 -1.340466 -0.225723 8 6 0 -0.623792 1.340467 -0.225727 9 1 0 1.936058 2.498395 -0.146502 10 1 0 4.078174 1.242253 -0.014658 11 1 0 4.078171 -1.242263 -0.014654 12 1 0 1.936052 -2.498400 -0.146494 13 1 0 -0.700601 -2.175100 0.499912 14 1 0 -0.845610 1.811812 -1.204898 15 16 0 -1.734020 0.000002 0.153366 16 8 0 -2.016737 0.000005 1.571000 17 8 0 -2.838916 0.000002 -0.779841 18 1 0 -0.700596 2.175104 0.499905 19 1 0 -0.845614 -1.811814 -1.204892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456372 3.754118 4.279812 3.817846 8 C 2.456372 1.491560 2.555944 3.817846 4.279812 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.165635 3.297067 4.493711 4.827779 4.151792 14 H 3.135021 2.163328 2.997070 4.286580 4.840558 15 S 2.588104 2.588104 3.937556 4.925594 4.925594 16 O 3.348047 3.348047 4.529945 5.454680 5.454680 17 O 3.681441 3.681441 5.013001 6.057162 6.057162 18 H 3.297067 2.165635 2.815198 4.151792 4.827779 19 H 2.163328 3.135021 4.381950 4.840558 4.286580 6 7 8 9 10 6 C 0.000000 7 C 2.555944 0.000000 8 C 3.754118 2.680934 0.000000 9 H 3.908462 4.614757 2.810677 0.000000 10 H 3.415719 5.368752 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368752 4.312605 2.484516 12 H 1.088356 2.810677 4.614757 4.996796 4.312605 13 H 2.815198 1.108629 3.590497 5.404755 5.897438 14 H 4.381950 3.308299 1.109119 3.054386 5.097521 15 S 3.937556 1.781338 1.781338 4.449872 5.945840 16 O 4.529945 2.639198 2.639198 4.981602 6.419146 17 O 5.013001 2.647766 2.647766 5.426183 7.069288 18 H 4.493711 3.590497 1.108629 2.733917 4.896083 19 H 2.997070 1.109119 3.308299 5.237918 5.915038 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896083 2.733917 0.000000 14 H 5.915038 5.237918 4.338534 0.000000 15 S 5.945840 4.449872 2.432924 2.432449 0.000000 16 O 6.419146 4.981602 2.758719 3.515650 1.445550 17 O 7.069288 5.426183 3.307753 2.727013 1.446261 18 H 5.897438 5.404755 4.350204 1.749103 2.432924 19 H 5.097521 3.054386 1.749103 3.623626 2.432449 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.758718 3.307753 0.000000 19 H 3.515650 2.727012 4.338534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169240 0.6852143 0.6090960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4933430922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003368008 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 0.000075350 -0.000007505 0.000361666 2 6 0.000075350 0.000007507 0.000361673 3 6 0.000094509 -0.000024199 -0.000087837 4 6 0.000107910 0.000009921 -0.000575952 5 6 0.000107909 -0.000009924 -0.000575947 6 6 0.000094509 0.000024199 -0.000087838 7 6 0.000074711 -0.000049710 0.000690614 8 6 0.000074712 0.000049714 0.000690618 9 1 0.000007556 -0.000002121 -0.000007883 10 1 0.000000240 -0.000003499 -0.000082051 11 1 0.000000240 0.000003498 -0.000082050 12 1 0.000007556 0.000002121 -0.000007884 13 1 0.000013377 0.000043314 0.000078772 14 1 0.000013179 0.000035805 0.000097569 15 16 -0.000239381 0.000000005 0.000102726 16 8 -0.001236203 -0.000000005 -0.000248274 17 8 0.000701920 -0.000000001 -0.000804257 18 1 0.000013376 -0.000043312 0.000078768 19 1 0.000013178 -0.000035808 0.000097570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236203 RMS 0.000290610 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 = 0.014260113 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60791 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729106 -0.710326 -0.203425 2 6 0 0.729108 0.710323 -0.203428 3 6 0 1.931565 1.409967 -0.149617 4 6 0 3.138570 0.697689 -0.085329 5 6 0 3.138569 -0.697696 -0.085326 6 6 0 1.931562 -1.409972 -0.149613 7 6 0 -0.622340 -1.341195 -0.213699 8 6 0 -0.622337 1.341196 -0.213703 9 1 0 1.937551 2.498312 -0.148151 10 1 0 4.080607 1.242274 -0.031433 11 1 0 4.080604 -1.242283 -0.031429 12 1 0 1.937546 -2.498316 -0.148142 13 1 0 -0.698005 -2.169724 0.519166 14 1 0 -0.843678 1.821329 -1.188796 15 16 0 -1.735280 0.000002 0.153951 16 8 0 -2.032964 0.000005 1.568562 17 8 0 -2.830341 0.000002 -0.790861 18 1 0 -0.698000 2.169728 0.519158 19 1 0 -0.843682 -1.821332 -1.188790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 C 1.491478 2.456673 3.754388 4.279950 3.817722 8 C 2.456673 1.491478 2.555631 3.817722 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908288 3.414800 2.165326 13 H 2.165324 3.294460 4.491782 4.827710 4.153502 14 H 3.139090 2.163086 2.991837 4.282349 4.839569 15 S 2.589494 2.589494 3.940293 4.929344 4.929344 16 O 3.357609 3.357609 4.545066 5.474202 5.474202 17 O 3.676862 3.676862 5.007489 6.050822 6.050822 18 H 3.294460 2.165324 2.817643 4.153502 4.827710 19 H 2.163086 3.139090 4.384424 4.839569 4.282349 6 7 8 9 10 6 C 0.000000 7 C 2.555631 0.000000 8 C 3.754388 2.682391 0.000000 9 H 3.908288 4.615100 2.810025 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810025 4.615100 4.996628 4.312580 13 H 2.817643 1.108727 3.587392 5.402039 5.897459 14 H 4.384423 3.316831 1.109201 3.045733 5.091501 15 S 3.940293 1.781183 1.781183 4.452247 5.949970 16 O 4.545066 2.639153 2.639153 4.995361 6.440417 17 O 5.007489 2.647111 2.647111 5.421017 7.062661 18 H 4.491782 3.587392 1.108727 2.738504 4.898817 19 H 2.991837 1.109201 3.316831 5.241900 5.913863 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898817 2.738504 0.000000 14 H 5.913863 5.241899 4.343600 0.000000 15 S 5.949970 4.452247 2.432495 2.432110 0.000000 16 O 6.440417 4.995361 2.755190 3.512071 1.445593 17 O 7.062661 5.421017 3.312211 2.724411 1.446316 18 H 5.897459 5.402039 4.339452 1.749203 2.432495 19 H 5.091501 3.045733 1.749203 3.642661 2.432110 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755190 3.312211 0.000000 19 H 3.512071 2.724411 4.343600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178944 0.6844006 0.6083069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4464959578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151048904 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 0.000071010 -0.000007919 0.000341657 2 6 0.000071011 0.000007920 0.000341654 3 6 0.000085709 -0.000023689 -0.000084033 4 6 0.000094285 0.000009779 -0.000545361 5 6 0.000094285 -0.000009781 -0.000545363 6 6 0.000085709 0.000023688 -0.000084030 7 6 0.000069854 -0.000046267 0.000657685 8 6 0.000069855 0.000046268 0.000657685 9 1 0.000006840 -0.000002080 -0.000007528 10 1 -0.000001171 -0.000003475 -0.000077583 11 1 -0.000001171 0.000003475 -0.000077583 12 1 0.000006840 0.000002080 -0.000007527 13 1 0.000012739 0.000042839 0.000073809 14 1 0.000012583 0.000033073 0.000094595 15 16 -0.000220733 -0.000000003 0.000097525 16 8 -0.001165587 0.000000002 -0.000251307 17 8 0.000682621 -0.000000001 -0.000752701 18 1 0.000012739 -0.000042839 0.000073811 19 1 0.000012583 -0.000033071 0.000094595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165587 RMS 0.000275478 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 = 0.015177422 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85222 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730139 -0.710263 -0.197179 2 6 0 0.730140 0.710261 -0.197182 3 6 0 1.933032 1.409880 -0.151171 4 6 0 3.140460 0.697705 -0.095298 5 6 0 3.140458 -0.697713 -0.095295 6 6 0 1.933029 -1.409885 -0.151167 7 6 0 -0.620894 -1.341899 -0.201626 8 6 0 -0.620891 1.341900 -0.201631 9 1 0 1.938973 2.498231 -0.149810 10 1 0 4.082855 1.242293 -0.048169 11 1 0 4.082853 -1.242303 -0.048165 12 1 0 1.938967 -2.498236 -0.149802 13 1 0 -0.695408 -2.164207 0.538472 14 1 0 -0.841783 1.830845 -1.172527 15 16 0 -1.736481 0.000002 0.154535 16 8 0 -2.049117 0.000005 1.565961 17 8 0 -2.821571 0.000002 -0.801789 18 1 0 -0.695403 2.164210 0.538465 19 1 0 -0.841787 -1.830847 -1.172521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 C 1.491399 2.456964 3.754647 4.280079 3.817598 8 C 2.456964 1.491399 2.555326 3.817598 4.280079 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.165022 3.291799 4.489812 4.827638 4.155254 14 H 3.143163 2.162857 2.986634 4.278164 4.838623 15 S 2.590828 2.590828 3.942910 4.932925 4.932925 16 O 3.367106 3.367106 4.560022 5.493475 5.493475 17 O 3.672148 3.672148 5.001731 6.044149 6.044149 18 H 3.291799 2.165022 2.820157 4.155254 4.827638 19 H 2.162857 3.143163 4.386923 4.838623 4.278164 6 7 8 9 10 6 C 0.000000 7 C 2.555326 0.000000 8 C 3.754647 2.683799 0.000000 9 H 3.908121 4.615431 2.809393 0.000000 10 H 3.415613 5.369065 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369065 4.312557 2.484596 12 H 1.088368 2.809393 4.615431 4.996467 4.312557 13 H 2.820157 1.108823 3.584144 5.399261 5.897474 14 H 4.386923 3.325319 1.109279 3.037097 5.085532 15 S 3.942910 1.781034 1.781034 4.454518 5.953910 16 O 4.560023 2.639108 2.639108 5.008978 6.461407 17 O 5.001731 2.646483 2.646483 5.415626 7.055660 18 H 4.489812 3.584144 1.108823 2.743215 4.901615 19 H 2.986634 1.109279 3.325319 5.245901 5.912737 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901615 2.743215 0.000000 14 H 5.912737 5.245901 4.348492 0.000000 15 S 5.953910 4.454518 2.432086 2.431782 0.000000 16 O 6.461407 5.008978 2.751740 3.508411 1.445636 17 O 7.055660 5.415626 3.316726 2.721947 1.446367 18 H 5.897474 5.399261 4.328417 1.749301 2.432086 19 H 5.085532 3.037097 1.749301 3.661692 2.431782 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.751740 3.316726 0.000000 19 H 3.508411 2.721947 4.348492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188097 0.6836243 0.6075540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4017633663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290973396 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 0.000066802 -0.000008299 0.000322180 2 6 0.000066802 0.000008300 0.000322183 3 6 0.000077414 -0.000023199 -0.000080189 4 6 0.000081564 0.000009656 -0.000515426 5 6 0.000081563 -0.000009658 -0.000515424 6 6 0.000077414 0.000023199 -0.000080191 7 6 0.000065124 -0.000042950 0.000625047 8 6 0.000065124 0.000042952 0.000625047 9 1 0.000006165 -0.000002041 -0.000007168 10 1 -0.000002478 -0.000003452 -0.000073217 11 1 -0.000002478 0.000003452 -0.000073217 12 1 0.000006165 0.000002041 -0.000007169 13 1 0.000012105 0.000042308 0.000068890 14 1 0.000012016 0.000030356 0.000091591 15 16 -0.000203186 0.000000004 0.000092399 16 8 -0.001096558 -0.000000001 -0.000253256 17 8 0.000662322 -0.000000003 -0.000702559 18 1 0.000012104 -0.000042307 0.000068888 19 1 0.000012016 -0.000030357 0.000091591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096558 RMS 0.000260661 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 = 0.016176815 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09652 # 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 0.731152 -0.710203 -0.190955 2 6 0 0.731154 0.710201 -0.190957 3 6 0 1.934426 1.409797 -0.152737 4 6 0 3.142215 0.697721 -0.105252 5 6 0 3.142213 -0.697728 -0.105250 6 6 0 1.934423 -1.409802 -0.152732 7 6 0 -0.619457 -1.342578 -0.189507 8 6 0 -0.619454 1.342579 -0.189511 9 1 0 1.940321 2.498154 -0.151479 10 1 0 4.084921 1.242312 -0.064867 11 1 0 4.084918 -1.242321 -0.064863 12 1 0 1.940315 -2.498159 -0.151471 13 1 0 -0.692811 -2.158548 0.557826 14 1 0 -0.839923 1.840353 -1.156094 15 16 0 -1.737623 0.000002 0.155117 16 8 0 -2.065192 0.000005 1.563198 17 8 0 -2.812608 0.000002 -0.812622 18 1 0 -0.692806 2.158551 0.557818 19 1 0 -0.839927 -1.840355 -1.156087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819599 2.429541 1.402876 7 C 1.491324 2.457245 3.754896 4.280198 3.817472 8 C 2.457245 1.491324 2.555029 3.817472 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907960 3.414725 2.165235 13 H 2.164728 3.289084 4.487801 4.827563 4.157051 14 H 3.147238 2.162641 2.981462 4.274026 4.837721 15 S 2.592105 2.592105 3.945407 4.936336 4.936336 16 O 3.376535 3.376535 4.574811 5.512497 5.512497 17 O 3.667301 3.667301 4.995728 6.037143 6.037143 18 H 3.289084 2.164728 2.822742 4.157051 4.827563 19 H 2.162641 3.147238 4.389446 4.837721 4.274026 6 7 8 9 10 6 C 0.000000 7 C 2.555029 0.000000 8 C 3.754896 2.685157 0.000000 9 H 3.907960 4.615748 2.808781 0.000000 10 H 3.415563 5.369205 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369205 4.312534 2.484633 12 H 1.088373 2.808781 4.615748 4.996312 4.312534 13 H 2.822742 1.108915 3.580751 5.396422 5.897483 14 H 4.389446 3.333758 1.109354 3.028483 5.079618 15 S 3.945407 1.780893 1.780893 4.456684 5.957662 16 O 4.574811 2.639063 2.639063 5.022450 6.482115 17 O 4.995728 2.645884 2.645884 5.410010 7.048288 18 H 4.487801 3.580751 1.108915 2.748052 4.904478 19 H 2.981462 1.109354 3.333758 5.249921 5.911660 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904478 2.748052 0.000000 14 H 5.911660 5.249921 4.353202 0.000000 15 S 5.957662 4.456684 2.431696 2.431466 0.000000 16 O 6.482115 5.022450 2.748373 3.504670 1.445681 17 O 7.048288 5.410009 3.321295 2.719623 1.446413 18 H 5.897483 5.396422 4.317099 1.749397 2.431696 19 H 5.079618 3.028483 1.749397 3.680708 2.431466 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.748373 3.321295 0.000000 19 H 3.504670 2.719623 4.353202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196714 0.6828854 0.6068372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3591440327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423288904 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 0.000062737 -0.000008669 0.000303228 2 6 0.000062737 0.000008670 0.000303226 3 6 0.000069593 -0.000022732 -0.000076322 4 6 0.000069728 0.000009532 -0.000486115 5 6 0.000069728 -0.000009534 -0.000486116 6 6 0.000069593 0.000022731 -0.000076320 7 6 0.000060512 -0.000039757 0.000592703 8 6 0.000060512 0.000039759 0.000592703 9 1 0.000005530 -0.000002004 -0.000006809 10 1 -0.000003685 -0.000003430 -0.000068952 11 1 -0.000003685 0.000003430 -0.000068952 12 1 0.000005530 0.000002004 -0.000006808 13 1 0.000011473 0.000041717 0.000064009 14 1 0.000011477 0.000027665 0.000088558 15 16 -0.000186702 -0.000000003 0.000087349 16 8 -0.001029094 0.000000002 -0.000254148 17 8 0.000641065 0.000000000 -0.000653803 18 1 0.000011473 -0.000041717 0.000064011 19 1 0.000011478 -0.000027663 0.000088558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029094 RMS 0.000246148 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 = 0.017271461 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34083 # 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 0.732147 -0.710146 -0.184751 2 6 0 0.732149 0.710143 -0.184753 3 6 0 1.935746 1.409718 -0.154314 4 6 0 3.143837 0.697736 -0.115193 5 6 0 3.143835 -0.697744 -0.115190 6 6 0 1.935743 -1.409723 -0.154309 7 6 0 -0.618030 -1.343231 -0.177343 8 6 0 -0.618027 1.343231 -0.177347 9 1 0 1.941596 2.498080 -0.153158 10 1 0 4.086803 1.242329 -0.081527 11 1 0 4.086801 -1.242339 -0.081522 12 1 0 1.941590 -2.498085 -0.153149 13 1 0 -0.690215 -2.152747 0.577220 14 1 0 -0.838098 1.849848 -1.139497 15 16 0 -1.738706 0.000002 0.155696 16 8 0 -2.081187 0.000005 1.560272 17 8 0 -2.803451 0.000002 -0.823360 18 1 0 -0.690210 2.152750 0.577213 19 1 0 -0.838102 -1.849850 -1.139491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412722 1.402829 0.000000 5 C 2.412722 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817347 8 C 2.457515 1.491251 2.554742 3.817347 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.164443 3.286314 4.485752 4.827488 4.158895 14 H 3.151314 2.162438 2.976325 4.269937 4.836860 15 S 2.593324 2.593324 3.947784 4.939578 4.939578 16 O 3.385893 3.385893 4.589428 5.531265 5.531265 17 O 3.662320 3.662320 4.989480 6.029806 6.029806 18 H 3.286314 2.164443 2.825398 4.158895 4.827488 19 H 2.162438 3.151314 4.391992 4.836860 4.269937 6 7 8 9 10 6 C 0.000000 7 C 2.554742 0.000000 8 C 3.755133 2.686462 0.000000 9 H 3.907807 4.616052 2.808189 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808189 4.616052 4.996164 4.312513 13 H 2.825398 1.109005 3.577212 5.393521 5.897490 14 H 4.391992 3.342143 1.109426 3.019895 5.073759 15 S 3.947784 1.780759 1.780759 4.458744 5.961225 16 O 4.589428 2.639018 2.639018 5.035773 6.502537 17 O 4.989480 2.645313 2.645313 5.404168 7.040547 18 H 4.485752 3.577212 1.109005 2.753016 4.907409 19 H 2.976325 1.109426 3.342143 5.253957 5.910631 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907409 2.753016 0.000000 14 H 5.910631 5.253957 4.357723 0.000000 15 S 5.961225 4.458744 2.431325 2.431162 0.000000 16 O 6.502537 5.035773 2.745093 3.500849 1.445727 17 O 7.040547 5.404168 3.325916 2.717441 1.446456 18 H 5.897490 5.393521 4.305497 1.749490 2.431325 19 H 5.073759 3.019895 1.749490 3.699698 2.431162 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.745093 3.325916 0.000000 19 H 3.500849 2.717441 4.357723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204809 0.6821836 0.6061564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3186370764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548137571 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 0.000058826 -0.000009051 0.000284769 2 6 0.000058827 0.000009052 0.000284771 3 6 0.000062215 -0.000022287 -0.000072427 4 6 0.000058761 0.000009388 -0.000457408 5 6 0.000058761 -0.000009390 -0.000457409 6 6 0.000062216 0.000022287 -0.000072433 7 6 0.000056015 -0.000036685 0.000560649 8 6 0.000056015 0.000036687 0.000560650 9 1 0.000004934 -0.000001969 -0.000006448 10 1 -0.000004798 -0.000003409 -0.000064783 11 1 -0.000004798 0.000003408 -0.000064784 12 1 0.000004934 0.000001968 -0.000006450 13 1 0.000010847 0.000041069 0.000059175 14 1 0.000010966 0.000024998 0.000085496 15 16 -0.000171247 0.000000004 0.000082373 16 8 -0.000963170 0.000000000 -0.000254010 17 8 0.000618884 -0.000000004 -0.000606400 18 1 0.000010846 -0.000041067 0.000059173 19 1 0.000010965 -0.000025001 0.000085497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963170 RMS 0.000231927 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 = 0.018482878 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58514 # 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 0.733123 -0.710091 -0.178567 2 6 0 0.733124 0.710088 -0.178569 3 6 0 1.936992 1.409642 -0.155900 4 6 0 3.145325 0.697751 -0.125118 5 6 0 3.145323 -0.697759 -0.125116 6 6 0 1.936989 -1.409647 -0.155896 7 6 0 -0.616612 -1.343856 -0.165135 8 6 0 -0.616609 1.343857 -0.165140 9 1 0 1.942798 2.498009 -0.154844 10 1 0 4.088504 1.242346 -0.098149 11 1 0 4.088502 -1.242356 -0.098145 12 1 0 1.942792 -2.498014 -0.154836 13 1 0 -0.687621 -2.146804 0.596648 14 1 0 -0.836306 1.859325 -1.122741 15 16 0 -1.739730 0.000002 0.156274 16 8 0 -2.097100 0.000005 1.557183 17 8 0 -2.794104 0.000002 -0.833999 18 1 0 -0.687617 2.146808 0.596641 19 1 0 -0.836310 -1.859327 -1.122735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755360 4.280412 3.817224 8 C 2.457774 1.491182 2.554465 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.164167 3.283492 4.483663 4.827413 4.160786 14 H 3.155387 2.162248 2.971225 4.265898 4.836042 15 S 2.594484 2.594484 3.950040 4.942650 4.942650 16 O 3.395177 3.395177 4.603871 5.549775 5.549775 17 O 3.657205 3.657205 4.982988 6.022140 6.022140 18 H 3.283492 2.164167 2.828127 4.160786 4.827413 19 H 2.162248 3.155387 4.394557 4.836042 4.265898 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687712 0.000000 9 H 3.907660 4.616342 2.807621 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807621 4.616342 4.996023 4.312492 13 H 2.828127 1.109091 3.573525 5.390560 5.897496 14 H 4.394557 3.350469 1.109493 3.011338 5.067959 15 S 3.950040 1.780632 1.780632 4.460699 5.964601 16 O 4.603871 2.638975 2.638975 5.048944 6.522671 17 O 4.982988 2.644769 2.644769 5.398104 7.032438 18 H 4.483663 3.573525 1.109091 2.758106 4.910409 19 H 2.971225 1.109493 3.350469 5.258006 5.909649 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910409 2.758106 0.000000 14 H 5.909649 5.258006 4.362050 0.000000 15 S 5.964601 4.460699 2.430975 2.430871 0.000000 16 O 6.522671 5.048944 2.741906 3.496951 1.445774 17 O 7.032438 5.398104 3.330585 2.715405 1.446494 18 H 5.897496 5.390560 4.293613 1.749580 2.430975 19 H 5.067959 3.011338 1.749580 3.718652 2.430871 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741906 3.330585 0.000000 19 H 3.496951 2.715405 4.362050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212395 0.6815189 0.6055116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2802418195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665656023 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 0.000055036 -0.000009368 0.000266788 2 6 0.000055035 0.000009367 0.000266786 3 6 0.000055348 -0.000021866 -0.000068522 4 6 0.000048596 0.000009298 -0.000429294 5 6 0.000048596 -0.000009299 -0.000429288 6 6 0.000055347 0.000021866 -0.000068514 7 6 0.000051642 -0.000033760 0.000528881 8 6 0.000051642 0.000033760 0.000528881 9 1 0.000004379 -0.000001935 -0.000006092 10 1 -0.000005818 -0.000003388 -0.000060709 11 1 -0.000005818 0.000003388 -0.000060706 12 1 0.000004378 0.000001935 -0.000006086 13 1 0.000010223 0.000040358 0.000054382 14 1 0.000010476 0.000022363 0.000082404 15 16 -0.000156793 -0.000000004 0.000077483 16 8 -0.000898760 -0.000000001 -0.000252832 17 8 0.000595788 0.000000003 -0.000560353 18 1 0.000010225 -0.000040361 0.000054389 19 1 0.000010478 -0.000022357 0.000082401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898760 RMS 0.000217988 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 = 0.019810100 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82945 # 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 0.734078 -0.710038 -0.172402 2 6 0 0.734080 0.710036 -0.172404 3 6 0 1.938163 1.409570 -0.157496 4 6 0 3.146680 0.697766 -0.135030 5 6 0 3.146678 -0.697773 -0.135027 6 6 0 1.938160 -1.409575 -0.157491 7 6 0 -0.615204 -1.344453 -0.152887 8 6 0 -0.615201 1.344453 -0.152892 9 1 0 1.943925 2.497942 -0.156539 10 1 0 4.090024 1.242362 -0.114736 11 1 0 4.090022 -1.242371 -0.114731 12 1 0 1.943920 -2.497947 -0.156530 13 1 0 -0.685032 -2.140721 0.616104 14 1 0 -0.834547 1.868779 -1.105827 15 16 0 -1.740695 0.000002 0.156848 16 8 0 -2.112926 0.000005 1.553932 17 8 0 -2.784566 0.000002 -0.844538 18 1 0 -0.685027 2.140725 0.616097 19 1 0 -0.834551 -1.868780 -1.105821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412920 1.402741 0.000000 5 C 2.412920 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458022 3.755575 4.280508 3.817103 8 C 2.458022 1.491116 2.554199 3.817103 4.280508 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907521 3.414626 2.165113 13 H 2.163901 3.280615 4.481537 4.827341 4.162727 14 H 3.159456 2.162072 2.966164 4.261911 4.835266 15 S 2.595586 2.595586 3.952175 4.945553 4.945553 16 O 3.404383 3.404383 4.618136 5.568026 5.568026 17 O 3.651956 3.651956 4.976252 6.014146 6.014146 18 H 3.280615 2.163901 2.830929 4.162727 4.827341 19 H 2.162072 3.159456 4.397140 4.835265 4.261911 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688906 0.000000 9 H 3.907521 4.616617 2.807076 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807077 4.616617 4.995889 4.312473 13 H 2.830929 1.109174 3.569688 5.387540 5.897503 14 H 4.397141 3.358729 1.109557 3.002816 5.062219 15 S 3.952175 1.780512 1.780512 4.462549 5.967789 16 O 4.618136 2.638933 2.638933 5.061960 6.542514 17 O 4.976252 2.644252 2.644252 5.391816 7.023964 18 H 4.481537 3.569688 1.109174 2.763324 4.913480 19 H 2.966164 1.109557 3.358729 5.262065 5.908714 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913480 2.763324 0.000000 14 H 5.908714 5.262066 4.366176 0.000000 15 S 5.967789 4.462549 2.430645 2.430592 0.000000 16 O 6.542514 5.061960 2.738816 3.492977 1.445821 17 O 7.023964 5.391816 3.335298 2.713517 1.446527 18 H 5.897502 5.387540 4.281446 1.749667 2.430645 19 H 5.062219 3.002816 1.749667 3.737559 2.430592 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738815 3.335298 0.000000 19 H 3.492977 2.713517 4.366175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219486 0.6808912 0.6049025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439563415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775975096 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.000051392 -0.000009678 0.000249255 2 6 0.000051393 0.000009682 0.000249253 3 6 0.000048916 -0.000021463 -0.000064590 4 6 0.000039241 0.000009194 -0.000401723 5 6 0.000039240 -0.000009196 -0.000401736 6 6 0.000048918 0.000021463 -0.000064600 7 6 0.000047380 -0.000030968 0.000497396 8 6 0.000047380 0.000030972 0.000497396 9 1 0.000003859 -0.000001903 -0.000005728 10 1 -0.000006749 -0.000003370 -0.000056718 11 1 -0.000006748 0.000003369 -0.000056723 12 1 0.000003859 0.000001903 -0.000005735 13 1 0.000009607 0.000039595 0.000049650 14 1 0.000010015 0.000019749 0.000079278 15 16 -0.000143300 0.000000004 0.000072667 16 8 -0.000835833 0.000000003 -0.000250656 17 8 0.000571811 -0.000000006 -0.000515608 18 1 0.000009605 -0.000039591 0.000049641 19 1 0.000010012 -0.000019758 0.000079280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835833 RMS 0.000204319 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 = 0.021283559 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07376 # 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 0.735014 -0.709988 -0.166254 2 6 0 0.735015 0.709986 -0.166256 3 6 0 1.939259 1.409502 -0.159100 4 6 0 3.147902 0.697780 -0.144926 5 6 0 3.147900 -0.697787 -0.144924 6 6 0 1.939256 -1.409506 -0.159096 7 6 0 -0.613807 -1.345020 -0.140600 8 6 0 -0.613804 1.345021 -0.140605 9 1 0 1.944979 2.497879 -0.158239 10 1 0 4.091364 1.242377 -0.131287 11 1 0 4.091362 -1.242386 -0.131283 12 1 0 1.944974 -2.497883 -0.158231 13 1 0 -0.682447 -2.134497 0.635582 14 1 0 -0.832819 1.878203 -1.088760 15 16 0 -1.741601 0.000002 0.157420 16 8 0 -2.128663 0.000005 1.550517 17 8 0 -2.774841 0.000002 -0.854975 18 1 0 -0.682443 2.134501 0.635574 19 1 0 -0.832824 -1.878205 -1.088753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755779 4.280596 3.816984 8 C 2.458257 1.491053 2.553944 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165077 13 H 2.163645 3.277686 4.479374 4.827272 4.164719 14 H 3.163518 2.161909 2.961143 4.257976 4.834530 15 S 2.596627 2.596627 3.954189 4.948287 4.948287 16 O 3.413508 3.413508 4.632220 5.586014 5.586014 17 O 3.646573 3.646573 4.969273 6.005825 6.005825 18 H 3.277686 2.163645 2.833805 4.164719 4.827272 19 H 2.161909 3.163519 4.399740 4.834530 4.257976 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755779 2.690041 0.000000 9 H 3.907389 4.616878 2.806557 0.000000 10 H 3.415381 5.369669 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369669 4.312455 2.484763 12 H 1.088392 2.806557 4.616878 4.995762 4.312455 13 H 2.833805 1.109254 3.565701 5.384461 5.897511 14 H 4.399740 3.366918 1.109616 2.994333 5.056542 15 S 3.954189 1.780399 1.780399 4.464292 5.970790 16 O 4.632221 2.638894 2.638894 5.074819 6.562065 17 O 4.969273 2.643763 2.643763 5.385307 7.015126 18 H 4.479374 3.565701 1.109254 2.768669 4.916624 19 H 2.961143 1.109616 3.366919 5.266133 5.907825 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916624 2.768669 0.000000 14 H 5.907825 5.266133 4.370094 0.000000 15 S 5.970790 4.464292 2.430336 2.430327 0.000000 16 O 6.562065 5.074819 2.735826 3.488928 1.445868 17 O 7.015126 5.385307 3.340052 2.711779 1.446557 18 H 5.897512 5.384462 4.268997 1.749751 2.430336 19 H 5.056542 2.994333 1.749751 3.756409 2.430327 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735826 3.340052 0.000000 19 H 3.488928 2.711779 4.370095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226095 0.6803005 0.6043292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097794379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879219652 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.000047904 -0.000009998 0.000232136 2 6 0.000047903 0.000009996 0.000232146 3 6 0.000042907 -0.000021089 -0.000060658 4 6 0.000030674 0.000009080 -0.000374718 5 6 0.000030675 -0.000009081 -0.000374700 6 6 0.000042905 0.000021087 -0.000060649 7 6 0.000043229 -0.000028312 0.000466184 8 6 0.000043229 0.000028311 0.000466183 9 1 0.000003376 -0.000001873 -0.000005377 10 1 -0.000007594 -0.000003350 -0.000052821 11 1 -0.000007595 0.000003351 -0.000052814 12 1 0.000003376 0.000001873 -0.000005370 13 1 0.000008994 0.000038765 0.000044950 14 1 0.000009569 0.000017186 0.000076126 15 16 -0.000130754 -0.000000002 0.000067930 16 8 -0.000774352 -0.000000004 -0.000247491 17 8 0.000546988 0.000000003 -0.000472141 18 1 0.000008995 -0.000038768 0.000044959 19 1 0.000009571 -0.000017176 0.000076126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774352 RMS 0.000190909 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 = 0.022930513 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31807 # 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 0.735928 -0.709941 -0.160123 2 6 0 0.735930 0.709938 -0.160125 3 6 0 1.940280 1.409437 -0.160712 4 6 0 3.148991 0.697793 -0.154809 5 6 0 3.148989 -0.697800 -0.154806 6 6 0 1.940277 -1.409442 -0.160707 7 6 0 -0.612420 -1.345557 -0.128277 8 6 0 -0.612417 1.345558 -0.128282 9 1 0 1.945959 2.497819 -0.159946 10 1 0 4.092525 1.242390 -0.147804 11 1 0 4.092522 -1.242400 -0.147799 12 1 0 1.945954 -2.497824 -0.159937 13 1 0 -0.679870 -2.128133 0.655073 14 1 0 -0.831123 1.887595 -1.071540 15 16 0 -1.742449 0.000002 0.157989 16 8 0 -2.144310 0.000005 1.546938 17 8 0 -2.764928 0.000002 -0.865307 18 1 0 -0.679866 2.128136 0.655066 19 1 0 -0.831127 -1.887596 -1.071534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437668 2.818879 2.429293 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553702 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.163400 3.274704 4.477175 4.827209 4.166764 14 H 3.167573 2.161759 2.956166 4.254096 4.833835 15 S 2.597608 2.597608 3.956080 4.950852 4.950852 16 O 3.422550 3.422550 4.646121 5.603738 5.603738 17 O 3.641057 3.641057 4.962051 5.997180 5.997180 18 H 3.274704 2.163400 2.836756 4.166764 4.827208 19 H 2.161759 3.167573 4.402354 4.833835 4.254096 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755972 2.691115 0.000000 9 H 3.907265 4.617125 2.806064 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806064 4.617125 4.995642 4.312437 13 H 2.836756 1.109330 3.561562 5.381326 5.897524 14 H 4.402354 3.375033 1.109672 2.985894 5.050929 15 S 3.956080 1.780293 1.780293 4.465929 5.973605 16 O 4.646121 2.638858 2.638858 5.087517 6.581320 17 O 4.962051 2.643300 2.643300 5.378577 7.005926 18 H 4.477175 3.561562 1.109330 2.774142 4.919843 19 H 2.956166 1.109672 3.375033 5.270205 5.906982 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919843 2.774142 0.000000 14 H 5.906982 5.270205 4.373801 0.000000 15 S 5.973605 4.465929 2.430046 2.430074 0.000000 16 O 6.581320 5.087517 2.732943 3.484807 1.445916 17 O 7.005926 5.378577 3.344844 2.710192 1.446582 18 H 5.897524 5.381325 4.256269 1.749831 2.430046 19 H 5.050929 2.985894 1.749831 3.775191 2.430074 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732943 3.344844 0.000000 19 H 3.484807 2.710192 4.373801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232235 0.6797465 0.6037916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777108889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975508382 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=4.35D-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 0.000044520 -0.000010233 0.000215441 2 6 0.000044522 0.000010238 0.000215424 3 6 0.000037402 -0.000020734 -0.000056712 4 6 0.000022822 0.000009034 -0.000348186 5 6 0.000022821 -0.000009036 -0.000348205 6 6 0.000037404 0.000020735 -0.000056718 7 6 0.000039186 -0.000025805 0.000435236 8 6 0.000039187 0.000025809 0.000435236 9 1 0.000002930 -0.000001845 -0.000005014 10 1 -0.000008358 -0.000003334 -0.000048991 11 1 -0.000008356 0.000003333 -0.000049000 12 1 0.000002930 0.000001845 -0.000005021 13 1 0.000008390 0.000037882 0.000040319 14 1 0.000009148 0.000014639 0.000072941 15 16 -0.000119082 0.000000000 0.000063308 16 8 -0.000714287 0.000000005 -0.000243353 17 8 0.000521287 -0.000000005 -0.000429958 18 1 0.000008388 -0.000037879 0.000040311 19 1 0.000009146 -0.000014648 0.000072941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714287 RMS 0.000177744 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 = 0.024781332 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56238 # 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 0.736821 -0.709896 -0.154008 2 6 0 0.736823 0.709894 -0.154010 3 6 0 1.941225 1.409377 -0.162330 4 6 0 3.149948 0.697805 -0.164677 5 6 0 3.149946 -0.697813 -0.164675 6 6 0 1.941222 -1.409382 -0.162325 7 6 0 -0.611043 -1.346063 -0.115919 8 6 0 -0.611040 1.346064 -0.115924 9 1 0 1.946865 2.497762 -0.161657 10 1 0 4.093506 1.242403 -0.164286 11 1 0 4.093503 -1.242413 -0.164283 12 1 0 1.946859 -2.497767 -0.161649 13 1 0 -0.677302 -2.121629 0.674574 14 1 0 -0.829456 1.896946 -1.054172 15 16 0 -1.743237 0.000002 0.158555 16 8 0 -2.159862 0.000005 1.543197 17 8 0 -2.754831 0.000001 -0.875534 18 1 0 -0.677297 2.121633 0.674566 19 1 0 -0.829460 -1.896948 -1.054165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756152 4.280751 3.816759 8 C 2.458690 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 H 2.163165 3.271670 4.474941 4.827151 4.168863 14 H 3.171616 2.161623 2.951234 4.250270 4.833179 15 S 2.598527 2.598527 3.957849 4.953248 4.953248 16 O 3.431506 3.431506 4.659835 5.621195 5.621195 17 O 3.635408 3.635408 4.954588 5.988210 5.988210 18 H 3.271670 2.163165 2.839782 4.168863 4.827152 19 H 2.161623 3.171616 4.404981 4.833179 4.250270 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692128 0.000000 9 H 3.907148 4.617357 2.805598 0.000000 10 H 3.415303 5.369849 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369850 4.312421 2.484817 12 H 1.088400 2.805598 4.617357 4.995530 4.312421 13 H 2.839783 1.109402 3.557271 5.378133 5.897543 14 H 4.404980 3.383066 1.109723 2.977502 5.045382 15 S 3.957849 1.780194 1.780194 4.467460 5.976233 16 O 4.659836 2.638827 2.638827 5.100051 6.600277 17 O 4.954588 2.642864 2.642864 5.371627 6.996367 18 H 4.474941 3.557271 1.109402 2.779742 4.923137 19 H 2.951234 1.109723 3.383066 5.274280 5.906184 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923137 2.779743 0.000000 14 H 5.906184 5.274280 4.377290 0.000000 15 S 5.976233 4.467460 2.429777 2.429835 0.000000 16 O 6.600278 5.100052 2.730169 3.480617 1.445963 17 O 6.996367 5.371627 3.349669 2.708760 1.446604 18 H 5.897543 5.378133 4.243263 1.749907 2.429777 19 H 5.045381 2.977502 1.749907 3.793895 2.429835 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730169 3.349669 0.000000 19 H 3.480617 2.708760 4.377290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237916 0.6792292 0.6032895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477471061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064953547 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 0.000041302 -0.000010492 0.000199094 2 6 0.000041301 0.000010489 0.000199107 3 6 0.000032288 -0.000020404 -0.000052773 4 6 0.000015721 0.000008962 -0.000322178 5 6 0.000015722 -0.000008963 -0.000322154 6 6 0.000032285 0.000020403 -0.000052771 7 6 0.000035237 -0.000023436 0.000404542 8 6 0.000035236 0.000023434 0.000404542 9 1 0.000002517 -0.000001818 -0.000004668 10 1 -0.000009041 -0.000003316 -0.000045255 11 1 -0.000009042 0.000003318 -0.000045246 12 1 0.000002517 0.000001819 -0.000004660 13 1 0.000007790 0.000036936 0.000035723 14 1 0.000008744 0.000012149 0.000069726 15 16 -0.000108334 0.000000002 0.000058789 16 8 -0.000655581 -0.000000006 -0.000238318 17 8 0.000494799 0.000000001 -0.000388958 18 1 0.000007792 -0.000036938 0.000035732 19 1 0.000008746 -0.000012140 0.000069726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655581 RMS 0.000164814 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 = 0.026889811 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80668 # 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 0.737693 -0.709854 -0.147907 2 6 0 0.737695 0.709852 -0.147909 3 6 0 1.942095 1.409320 -0.163954 4 6 0 3.150772 0.697817 -0.174531 5 6 0 3.150771 -0.697824 -0.174528 6 6 0 1.942092 -1.409325 -0.163949 7 6 0 -0.609678 -1.346538 -0.103529 8 6 0 -0.609675 1.346539 -0.103534 9 1 0 1.947696 2.497710 -0.163373 10 1 0 4.094309 1.242415 -0.180738 11 1 0 4.094306 -1.242425 -0.180733 12 1 0 1.947691 -2.497715 -0.163364 13 1 0 -0.674743 -2.114988 0.694076 14 1 0 -0.827818 1.906255 -1.036659 15 16 0 -1.743967 0.000002 0.159117 16 8 0 -2.175317 0.000005 1.539293 17 8 0 -2.744550 0.000002 -0.885654 18 1 0 -0.674738 2.114992 0.694070 19 1 0 -0.827822 -1.906256 -1.036653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429212 1.402587 7 C 1.490887 2.458886 3.756321 4.280819 3.816653 8 C 2.458886 1.490887 2.553257 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.162941 3.268585 4.472673 4.827103 4.171017 14 H 3.175647 2.161501 2.946349 4.246500 4.832563 15 S 2.599384 2.599384 3.959495 4.955476 4.955476 16 O 3.440374 3.440374 4.673360 5.638383 5.638383 17 O 3.629626 3.629626 4.946885 5.978918 5.978918 18 H 3.268585 2.162941 2.842884 4.171017 4.827102 19 H 2.161500 3.175647 4.407617 4.832563 4.246500 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693076 0.000000 9 H 3.907039 4.617573 2.805160 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805160 4.617573 4.995425 4.312406 13 H 2.842884 1.109471 3.552828 5.374885 5.897569 14 H 4.407617 3.391014 1.109771 2.969162 5.039902 15 S 3.959495 1.780102 1.780102 4.468884 5.978676 16 O 4.673360 2.638800 2.638800 5.112420 6.618935 17 O 4.946885 2.642454 2.642454 5.364458 6.986450 18 H 4.472673 3.552828 1.109471 2.785470 4.926509 19 H 2.946349 1.109771 3.391013 5.278355 5.905429 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 4.926509 2.785470 0.000000 14 H 5.905430 5.278355 4.380556 0.000000 15 S 5.978676 4.468884 2.429528 2.429611 0.000000 16 O 6.618935 5.112420 2.727510 3.476358 1.446011 17 O 6.986450 5.364458 3.354524 2.707483 1.446621 18 H 5.897569 5.374885 4.229980 1.749979 2.429528 19 H 5.039902 2.969163 1.749979 3.812511 2.429611 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.727510 3.354524 0.000000 19 H 3.476358 2.707483 4.380556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243151 0.6787485 0.6028229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198879453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147660887 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 0.000038214 -0.000010706 0.000183119 2 6 0.000038215 0.000010710 0.000183108 3 6 0.000027597 -0.000020095 -0.000048842 4 6 0.000009325 0.000008911 -0.000296581 5 6 0.000009324 -0.000008912 -0.000296602 6 6 0.000027601 0.000020096 -0.000048841 7 6 0.000031402 -0.000021220 0.000374104 8 6 0.000031404 0.000021224 0.000374104 9 1 0.000002138 -0.000001794 -0.000004305 10 1 -0.000009648 -0.000003303 -0.000041573 11 1 -0.000009646 0.000003301 -0.000041580 12 1 0.000002139 0.000001794 -0.000004311 13 1 0.000007196 0.000035934 0.000031197 14 1 0.000008362 0.000009677 0.000066474 15 16 -0.000098490 -0.000000004 0.000054303 16 8 -0.000598213 0.000000006 -0.000232312 17 8 0.000467527 -0.000000001 -0.000349125 18 1 0.000007194 -0.000035932 0.000031190 19 1 0.000008360 -0.000009685 0.000066473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598213 RMS 0.000152109 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 = 0.029303667 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05099 # 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 0.738544 -0.709816 -0.141819 2 6 0 0.738545 0.709814 -0.141821 3 6 0 1.942888 1.409268 -0.165582 4 6 0 3.151465 0.697828 -0.184370 5 6 0 3.151463 -0.697836 -0.184368 6 6 0 1.942885 -1.409273 -0.165577 7 6 0 -0.608324 -1.346979 -0.091109 8 6 0 -0.608321 1.346980 -0.091114 9 1 0 1.948453 2.497661 -0.165091 10 1 0 4.094934 1.242427 -0.197157 11 1 0 4.094931 -1.242436 -0.197153 12 1 0 1.948447 -2.497666 -0.165084 13 1 0 -0.672196 -2.108210 0.713575 14 1 0 -0.826208 1.915513 -1.019005 15 16 0 -1.744638 0.000002 0.159676 16 8 0 -2.190673 0.000005 1.535226 17 8 0 -2.734087 0.000001 -0.895664 18 1 0 -0.672191 2.108214 0.713568 19 1 0 -0.826212 -1.915515 -1.018998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816554 8 C 2.459070 1.490839 2.553055 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.162728 3.265448 4.470373 4.827063 4.173227 14 H 3.179662 2.161392 2.941514 4.242788 4.831985 15 S 2.600179 2.600179 3.961019 4.957535 4.957535 16 O 3.449149 3.449149 4.686693 5.655298 5.655298 17 O 3.623712 3.623712 4.938942 5.969306 5.969306 18 H 3.265448 2.162728 2.846062 4.173227 4.827063 19 H 2.161392 3.179662 4.410262 4.831985 4.242788 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693959 0.000000 9 H 3.906938 4.617774 2.804751 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804751 4.617774 4.995327 4.312392 13 H 2.846062 1.109536 3.548231 5.371583 5.897604 14 H 4.410262 3.398870 1.109814 2.960879 5.034493 15 S 3.961019 1.780018 1.780018 4.470201 5.980933 16 O 4.686693 2.638780 2.638780 5.124619 6.637290 17 O 4.938941 2.642070 2.642070 5.357072 6.976178 18 H 4.470373 3.548231 1.109535 2.791323 4.929959 19 H 2.941514 1.109814 3.398870 5.282428 5.904718 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929959 2.791324 0.000000 14 H 5.904718 5.282428 4.383595 0.000000 15 S 5.980933 4.470201 2.429300 2.429400 0.000000 16 O 6.637290 5.124620 2.724968 3.472035 1.446058 17 O 6.976178 5.357072 3.359405 2.706363 1.446634 18 H 5.897604 5.371583 4.216425 1.750046 2.429300 19 H 5.034493 2.960879 1.750046 3.831028 2.429400 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724968 3.359405 0.000000 19 H 3.472035 2.706363 4.383595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247948 0.6783044 0.6023918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941316120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223729391 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 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 0.000035304 -0.000010972 0.000167442 2 6 0.000035304 0.000010970 0.000167452 3 6 0.000023249 -0.000019811 -0.000044908 4 6 0.000003654 0.000008801 -0.000271457 5 6 0.000003654 -0.000008803 -0.000271438 6 6 0.000023247 0.000019811 -0.000044906 7 6 0.000027656 -0.000019149 0.000343897 8 6 0.000027655 0.000019147 0.000343897 9 1 0.000001795 -0.000001771 -0.000003957 10 1 -0.000010177 -0.000003287 -0.000037976 11 1 -0.000010179 0.000003288 -0.000037969 12 1 0.000001794 0.000001771 -0.000003952 13 1 0.000006608 0.000034869 0.000026710 14 1 0.000007993 0.000007265 0.000063189 15 16 -0.000089474 0.000000007 0.000049897 16 8 -0.000542138 -0.000000008 -0.000225388 17 8 0.000439455 -0.000000001 -0.000310439 18 1 0.000006608 -0.000034870 0.000026717 19 1 0.000007994 -0.000007257 0.000063190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542138 RMS 0.000139616 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 = 0.032098771 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29530 # 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 0.739372 -0.709780 -0.135743 2 6 0 0.739373 0.709778 -0.135746 3 6 0 1.943604 1.409220 -0.167214 4 6 0 3.152025 0.697838 -0.194195 5 6 0 3.152024 -0.697846 -0.194193 6 6 0 1.943601 -1.409224 -0.167209 7 6 0 -0.606981 -1.347387 -0.078661 8 6 0 -0.606978 1.347388 -0.078665 9 1 0 1.949135 2.497616 -0.166813 10 1 0 4.095382 1.242437 -0.213547 11 1 0 4.095379 -1.242447 -0.213542 12 1 0 1.949129 -2.497621 -0.166804 13 1 0 -0.669662 -2.101297 0.733063 14 1 0 -0.824625 1.924718 -1.001212 15 16 0 -1.745251 0.000002 0.160231 16 8 0 -2.205926 0.000005 1.530996 17 8 0 -2.723444 0.000002 -0.905563 18 1 0 -0.669657 2.101301 0.733056 19 1 0 -0.824629 -1.924719 -1.001206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906844 3.414479 2.164924 13 H 2.162527 3.262262 4.468041 4.827034 4.175495 14 H 3.183661 2.161296 2.936730 4.239134 4.831444 15 S 2.600912 2.600912 3.962419 4.959426 4.959426 16 O 3.457831 3.457831 4.699831 5.671940 5.671940 17 O 3.617666 3.617665 4.930760 5.959375 5.959375 18 H 3.262262 2.162527 2.849316 4.175495 4.827034 19 H 2.161296 3.183661 4.412913 4.831444 4.239134 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694776 0.000000 9 H 3.906844 4.617960 2.804373 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804373 4.617960 4.995237 4.312379 13 H 2.849316 1.109596 3.543482 5.368229 5.897650 14 H 4.412914 3.406632 1.109852 2.952656 5.029154 15 S 3.962419 1.779940 1.779940 4.471411 5.983005 16 O 4.699831 2.638766 2.638766 5.136648 6.655340 17 O 4.930760 2.641711 2.641711 5.349469 6.965552 18 H 4.468041 3.543482 1.109596 2.797303 4.933488 19 H 2.936730 1.109852 3.406632 5.286495 5.904049 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933488 2.797303 0.000000 14 H 5.904049 5.286495 4.386402 0.000000 15 S 5.983005 4.471411 2.429092 2.429204 0.000000 16 O 6.655340 5.136648 2.722549 3.467649 1.446105 17 O 6.965552 5.349469 3.364308 2.705401 1.446644 18 H 5.897649 5.368228 4.202598 1.750109 2.429092 19 H 5.029154 2.952656 1.750109 3.849437 2.429204 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722549 3.364308 0.000000 19 H 3.467649 2.705401 4.386402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252318 0.6778967 0.6019960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704751862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293251156 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 0.000032519 -0.000011191 0.000152095 2 6 0.000032519 0.000011194 0.000152085 3 6 0.000019323 -0.000019548 -0.000040995 4 6 -0.000001356 0.000008723 -0.000246699 5 6 -0.000001356 -0.000008723 -0.000246720 6 6 0.000019325 0.000019548 -0.000040997 7 6 0.000024003 -0.000017226 0.000313907 8 6 0.000024004 0.000017230 0.000313906 9 1 0.000001481 -0.000001751 -0.000003597 10 1 -0.000010638 -0.000003275 -0.000034422 11 1 -0.000010637 0.000003274 -0.000034428 12 1 0.000001482 0.000001751 -0.000003602 13 1 0.000006026 0.000033748 0.000022291 14 1 0.000007642 0.000004877 0.000059869 15 16 -0.000081335 -0.000000009 0.000045629 16 8 -0.000487284 0.000000010 -0.000217627 17 8 0.000410616 0.000000001 -0.000272848 18 1 0.000006026 -0.000033747 0.000022284 19 1 0.000007641 -0.000004885 0.000059869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487284 RMS 0.000127327 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 = 0.035380853 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 = 19.53961 # 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 0.740178 -0.709747 -0.129678 2 6 0 0.740180 0.709745 -0.129681 3 6 0 1.944244 1.409175 -0.168849 4 6 0 3.152454 0.697848 -0.204006 5 6 0 3.152452 -0.697855 -0.204004 6 6 0 1.944241 -1.409180 -0.168844 7 6 0 -0.605650 -1.347761 -0.066186 8 6 0 -0.605647 1.347763 -0.066191 9 1 0 1.949742 2.497575 -0.168535 10 1 0 4.095653 1.242446 -0.229906 11 1 0 4.095650 -1.242456 -0.229902 12 1 0 1.949737 -2.497580 -0.168528 13 1 0 -0.667143 -2.094250 0.752535 14 1 0 -0.823068 1.933863 -0.983286 15 16 0 -1.745805 0.000002 0.160782 16 8 0 -2.221075 0.000005 1.526604 17 8 0 -2.712622 0.000001 -0.915349 18 1 0 -0.667139 2.094254 0.752527 19 1 0 -0.823072 -1.933865 -0.983279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756754 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.162337 3.259026 4.465678 4.827018 4.177821 14 H 3.187641 2.161215 2.932000 4.235538 4.830940 15 S 2.601580 2.601580 3.963696 4.961148 4.961148 16 O 3.466416 3.466416 4.712771 5.688305 5.688305 17 O 3.611488 3.611488 4.922341 5.949127 5.949127 18 H 3.259026 2.162337 2.852646 4.177821 4.827018 19 H 2.161215 3.187641 4.415570 4.830940 4.235538 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756754 2.695524 0.000000 9 H 3.906759 4.618129 2.804026 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804026 4.618129 4.995155 4.312368 13 H 2.852646 1.109653 3.538579 5.364822 5.897708 14 H 4.415569 3.414294 1.109887 2.944498 5.023888 15 S 3.963696 1.779869 1.779869 4.472515 5.984892 16 O 4.712771 2.638760 2.638760 5.148502 6.673083 17 O 4.922341 2.641377 2.641377 5.341652 6.954575 18 H 4.465678 3.538579 1.109653 2.803407 4.937098 19 H 2.932000 1.109887 3.414294 5.290555 5.903421 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937098 2.803407 0.000000 14 H 5.903421 5.290554 4.388972 0.000000 15 S 5.984892 4.472515 2.428904 2.429023 0.000000 16 O 6.673084 5.148502 2.720256 3.463203 1.446150 17 O 6.954574 5.341652 3.369230 2.704598 1.446649 18 H 5.897708 5.364822 4.188504 1.750168 2.428904 19 H 5.023888 2.944498 1.750168 3.867728 2.429023 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720256 3.369230 0.000000 19 H 3.463203 2.704598 4.388973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256271 0.6775255 0.6016355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489209231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356311284 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 0.000029878 -0.000011406 0.000137000 2 6 0.000029878 0.000011405 0.000137004 3 6 0.000015775 -0.000019308 -0.000037086 4 6 -0.000005701 0.000008638 -0.000222350 5 6 -0.000005701 -0.000008640 -0.000222332 6 6 0.000015773 0.000019307 -0.000037085 7 6 0.000020448 -0.000015468 0.000284116 8 6 0.000020448 0.000015467 0.000284115 9 1 0.000001202 -0.000001731 -0.000003258 10 1 -0.000011025 -0.000003261 -0.000030941 11 1 -0.000011027 0.000003261 -0.000030937 12 1 0.000001201 0.000001732 -0.000003252 13 1 0.000005453 0.000032566 0.000017913 14 1 0.000007302 0.000002551 0.000056512 15 16 -0.000073929 0.000000012 0.000041443 16 8 -0.000433662 -0.000000011 -0.000208887 17 8 0.000380928 -0.000000004 -0.000236408 18 1 0.000005454 -0.000032567 0.000017920 19 1 0.000007304 -0.000002542 0.000056512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433662 RMS 0.000115229 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 = 0.039270471 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 = 19.78392 # 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 0.740962 -0.709717 -0.123623 2 6 0 0.740963 0.709715 -0.123626 3 6 0 1.944808 1.409135 -0.170486 4 6 0 3.152751 0.697856 -0.213804 5 6 0 3.152749 -0.697864 -0.213801 6 6 0 1.944805 -1.409140 -0.170481 7 6 0 -0.604331 -1.348101 -0.053689 8 6 0 -0.604328 1.348102 -0.053693 9 1 0 1.950275 2.497538 -0.170260 10 1 0 4.095747 1.242454 -0.246238 11 1 0 4.095744 -1.242464 -0.246234 12 1 0 1.950270 -2.497543 -0.170251 13 1 0 -0.664641 -2.087071 0.771982 14 1 0 -0.821537 1.942945 -0.965229 15 16 0 -1.746300 0.000002 0.161329 16 8 0 -2.236117 0.000005 1.522050 17 8 0 -2.701623 0.000002 -0.925020 18 1 0 -0.664636 2.087075 0.771976 19 1 0 -0.821541 -1.942946 -0.965223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906682 3.414445 2.164878 13 H 2.162159 3.255741 4.463287 4.827015 4.180207 14 H 3.191601 2.161147 2.927325 4.232002 4.830472 15 S 2.602185 2.602185 3.964849 4.962703 4.962703 16 O 3.474902 3.474902 4.725511 5.704391 5.704391 17 O 3.605181 3.605181 4.913685 5.938563 5.938563 18 H 3.255741 2.162159 2.856052 4.180207 4.827015 19 H 2.161147 3.191601 4.418228 4.830472 4.232002 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696203 0.000000 9 H 3.906682 4.618283 2.803710 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803710 4.618283 4.995080 4.312357 13 H 2.856052 1.109706 3.533524 5.361366 5.897780 14 H 4.418228 3.421851 1.109917 2.936408 5.018697 15 S 3.964849 1.779805 1.779805 4.473511 5.986594 16 O 4.725511 2.638762 2.638762 5.160180 6.690518 17 O 4.913685 2.641067 2.641067 5.333621 6.943247 18 H 4.463286 3.533524 1.109706 2.809635 4.940788 19 H 2.927325 1.109917 3.421851 5.294603 5.902833 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940788 2.809634 0.000000 14 H 5.902833 5.294604 4.391304 0.000000 15 S 5.986594 4.473511 2.428736 2.428857 0.000000 16 O 6.690518 5.160180 2.718093 3.458700 1.446195 17 O 6.943247 5.333621 3.374165 2.703955 1.446651 18 H 5.897780 5.361366 4.174147 1.750221 2.428736 19 H 5.018697 2.936408 1.750221 3.885890 2.428857 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718093 3.374165 0.000000 19 H 3.458700 2.703955 4.391304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259814 0.6771905 0.6013103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294657285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412987679 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 0.000027369 -0.000011607 0.000122150 2 6 0.000027370 0.000011609 0.000122151 3 6 0.000012607 -0.000019092 -0.000033186 4 6 -0.000009405 0.000008565 -0.000198314 5 6 -0.000009405 -0.000008564 -0.000198329 6 6 0.000012609 0.000019093 -0.000033187 7 6 0.000016984 -0.000013861 0.000254512 8 6 0.000016985 0.000013864 0.000254515 9 1 0.000000952 -0.000001715 -0.000002901 10 1 -0.000011345 -0.000003251 -0.000027505 11 1 -0.000011343 0.000003251 -0.000027508 12 1 0.000000953 0.000001714 -0.000002905 13 1 0.000004888 0.000031328 0.000013604 14 1 0.000006979 0.000000254 0.000053118 15 16 -0.000067294 -0.000000011 0.000037326 16 8 -0.000381211 0.000000011 -0.000199230 17 8 0.000350442 0.000000003 -0.000201027 18 1 0.000004886 -0.000031327 0.000013597 19 1 0.000006977 -0.000000262 0.000053118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381211 RMS 0.000103318 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 = 0.043982440 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 = 20.02823 # 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 0.741723 -0.709690 -0.117577 2 6 0 0.741724 0.709688 -0.117579 3 6 0 1.945294 1.409099 -0.172123 4 6 0 3.152916 0.697864 -0.223587 5 6 0 3.152915 -0.697872 -0.223585 6 6 0 1.945291 -1.409104 -0.172119 7 6 0 -0.603025 -1.348405 -0.041170 8 6 0 -0.603022 1.348406 -0.041174 9 1 0 1.950733 2.497504 -0.171983 10 1 0 4.095665 1.242462 -0.262543 11 1 0 4.095663 -1.242472 -0.262539 12 1 0 1.950728 -2.497509 -0.171975 13 1 0 -0.662156 -2.079763 0.791402 14 1 0 -0.820030 1.951957 -0.947047 15 16 0 -1.746736 0.000002 0.161872 16 8 0 -2.251049 0.000005 1.517334 17 8 0 -2.690450 0.000001 -0.934576 18 1 0 -0.662152 2.079767 0.791395 19 1 0 -0.820034 -1.951959 -0.947040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161994 3.252409 4.460867 4.827027 4.182653 14 H 3.195537 2.161093 2.922707 4.228527 4.830039 15 S 2.602726 2.602726 3.965879 4.964090 4.964090 16 O 3.483287 3.483287 4.738049 5.720197 5.720197 17 O 3.598744 3.598744 4.904795 5.927685 5.927685 18 H 3.252409 2.161994 2.859534 4.182653 4.827027 19 H 2.161093 3.195537 4.420887 4.830039 4.228527 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696811 0.000000 9 H 3.906612 4.618421 2.803427 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803427 4.618421 4.995013 4.312348 13 H 2.859534 1.109755 3.528317 5.357861 5.897867 14 H 4.420887 3.429299 1.109942 2.928391 5.013580 15 S 3.965879 1.779748 1.779748 4.474400 5.988112 16 O 4.738049 2.638774 2.638774 5.171679 6.707641 17 O 4.904795 2.640780 2.640780 5.325378 6.931573 18 H 4.460867 3.528317 1.109755 2.815984 4.944561 19 H 2.922707 1.109942 3.429300 5.298640 5.902284 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944561 2.815984 0.000000 14 H 5.902284 5.298640 4.393392 0.000000 15 S 5.988113 4.474400 2.428589 2.428706 0.000000 16 O 6.707641 5.171680 2.716062 3.454143 1.446239 17 O 6.931572 5.325378 3.379111 2.703472 1.446649 18 H 5.897868 5.357861 4.159529 1.750269 2.428589 19 H 5.013580 2.928391 1.750269 3.903916 2.428707 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716062 3.379111 0.000000 19 H 3.454143 2.703472 4.393392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262955 0.6768918 0.6010203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121080213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463350976 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 0.000024994 -0.000011783 0.000107526 2 6 0.000024993 0.000011782 0.000107524 3 6 0.000009823 -0.000018897 -0.000029308 4 6 -0.000012481 0.000008492 -0.000174622 5 6 -0.000012481 -0.000008493 -0.000174609 6 6 0.000009821 0.000018897 -0.000029305 7 6 0.000013606 -0.000012414 0.000225081 8 6 0.000013606 0.000012413 0.000225076 9 1 0.000000735 -0.000001699 -0.000002560 10 1 -0.000011596 -0.000003241 -0.000024122 11 1 -0.000011597 0.000003241 -0.000024120 12 1 0.000000733 0.000001699 -0.000002556 13 1 0.000004330 0.000030027 0.000009335 14 1 0.000006664 -0.000001981 0.000049686 15 16 -0.000061434 0.000000011 0.000033294 16 8 -0.000329878 -0.000000010 -0.000188675 17 8 0.000319164 -0.000000004 -0.000166672 18 1 0.000004332 -0.000030028 0.000009342 19 1 0.000006665 0.000001989 0.000049686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329878 RMS 0.000091592 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 = 0.049810282 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 = 20.27254 # 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 0.742461 -0.709667 -0.111538 2 6 0 0.742463 0.709665 -0.111540 3 6 0 1.945703 1.409068 -0.173761 4 6 0 3.152950 0.697871 -0.233358 5 6 0 3.152949 -0.697879 -0.233355 6 6 0 1.945700 -1.409073 -0.173756 7 6 0 -0.601731 -1.348673 -0.028632 8 6 0 -0.601727 1.348675 -0.028636 9 1 0 1.951116 2.497475 -0.173706 10 1 0 4.095408 1.242468 -0.278822 11 1 0 4.095405 -1.242479 -0.278818 12 1 0 1.951111 -2.497480 -0.173696 13 1 0 -0.659692 -2.072326 0.810785 14 1 0 -0.818546 1.960897 -0.928743 15 16 0 -1.747114 0.000002 0.162411 16 8 0 -2.265869 0.000005 1.512457 17 8 0 -2.679103 0.000001 -0.944014 18 1 0 -0.659687 2.072330 0.810779 19 1 0 -0.818550 -1.960898 -0.928736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161840 3.249030 4.458421 4.827056 4.185160 14 H 3.199449 2.161053 2.918148 4.225113 4.829640 15 S 2.603203 2.603203 3.966784 4.965308 4.965308 16 O 3.491567 3.491567 4.750382 5.735720 5.735720 17 O 3.592179 3.592179 4.895671 5.916494 5.916494 18 H 3.249030 2.161840 2.863091 4.185160 4.827056 19 H 2.161053 3.199449 4.423545 4.829640 4.225113 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697348 0.000000 9 H 3.906551 4.618542 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618542 4.994954 4.312340 13 H 2.863091 1.109799 3.522958 5.354309 5.897972 14 H 4.423545 3.436635 1.109963 2.920450 5.008540 15 S 3.966784 1.779699 1.779699 4.475182 5.989447 16 O 4.750381 2.638796 2.638796 5.182997 6.724450 17 O 4.895671 2.640516 2.640516 5.316924 6.919552 18 H 4.458421 3.522958 1.109799 2.822455 4.948416 19 H 2.918148 1.109963 3.436635 5.302661 5.901773 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948416 2.822455 0.000000 14 H 5.901773 5.302661 4.395234 0.000000 15 S 5.989447 4.475182 2.428461 2.428572 0.000000 16 O 6.724450 5.182997 2.714167 3.449535 1.446282 17 O 6.919552 5.316924 3.384064 2.703149 1.446644 18 H 5.897972 5.354309 4.144657 1.750311 2.428461 19 H 5.008540 2.920450 1.750311 3.921794 2.428572 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714167 3.384064 0.000000 19 H 3.449535 2.703149 4.395234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265703 0.6766293 0.6007654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968496048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507464470 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 0.000022757 -0.000011961 0.000093100 2 6 0.000022759 0.000011964 0.000093104 3 6 0.000007391 -0.000018725 -0.000025442 4 6 -0.000014928 0.000008416 -0.000151191 5 6 -0.000014929 -0.000008415 -0.000151203 6 6 0.000007393 0.000018725 -0.000025449 7 6 0.000010321 -0.000011143 0.000195786 8 6 0.000010322 0.000011144 0.000195788 9 1 0.000000544 -0.000001686 -0.000002223 10 1 -0.000011786 -0.000003233 -0.000020773 11 1 -0.000011784 0.000003233 -0.000020775 12 1 0.000000546 0.000001686 -0.000002225 13 1 0.000003786 0.000028671 0.000005137 14 1 0.000006357 -0.000004183 0.000046214 15 16 -0.000056256 -0.000000012 0.000029249 16 8 -0.000279676 0.000000011 -0.000177086 17 8 0.000287043 0.000000003 -0.000133354 18 1 0.000003785 -0.000028670 0.000005130 19 1 0.000006356 0.000004177 0.000046215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287043 RMS 0.000080051 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 = 0.057207273 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 = 20.51686 # 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 0.743177 -0.709646 -0.105505 2 6 0 0.743178 0.709644 -0.105507 3 6 0 1.946035 1.409040 -0.175397 4 6 0 3.152853 0.697877 -0.243114 5 6 0 3.152852 -0.697885 -0.243112 6 6 0 1.946032 -1.409045 -0.175393 7 6 0 -0.600449 -1.348905 -0.016077 8 6 0 -0.600446 1.348907 -0.016081 9 1 0 1.951425 2.497449 -0.175426 10 1 0 4.094974 1.242474 -0.295077 11 1 0 4.094971 -1.242484 -0.295073 12 1 0 1.951419 -2.497454 -0.175418 13 1 0 -0.657248 -2.064764 0.830129 14 1 0 -0.817085 1.969758 -0.910322 15 16 0 -1.747434 0.000002 0.162945 16 8 0 -2.280574 0.000005 1.507419 17 8 0 -2.667585 0.000001 -0.953332 18 1 0 -0.657244 2.064769 0.830121 19 1 0 -0.817090 -1.969760 -0.910315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161700 3.245605 4.455949 4.827102 4.187728 14 H 3.203335 2.161026 2.913649 4.221760 4.829274 15 S 2.603614 2.603614 3.967565 4.966359 4.966359 16 O 3.499742 3.499742 4.762507 5.750958 5.750958 17 O 3.585486 3.585486 4.886314 5.904993 5.904993 18 H 3.245606 2.161700 2.866724 4.187728 4.827102 19 H 2.161026 3.203335 4.426200 4.829274 4.221760 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697812 0.000000 9 H 3.906498 4.618646 2.802960 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618646 4.994903 4.312332 13 H 2.866724 1.109840 3.517449 5.350711 5.898096 14 H 4.426200 3.443854 1.109980 2.912589 5.003578 15 S 3.967565 1.779656 1.779656 4.475856 5.990597 16 O 4.762507 2.638829 2.638829 5.194132 6.740944 17 O 4.886314 2.640275 2.640275 5.308261 6.907188 18 H 4.455950 3.517449 1.109840 2.829044 4.952355 19 H 2.913649 1.109980 3.443854 5.306664 5.901299 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952355 2.829044 0.000000 14 H 5.901299 5.306664 4.396827 0.000000 15 S 5.990597 4.475856 2.428353 2.428454 0.000000 16 O 6.740945 5.194132 2.712412 3.444880 1.446323 17 O 6.907188 5.308261 3.389018 2.702988 1.446635 18 H 5.898096 5.350711 4.129533 1.750348 2.428353 19 H 5.003578 2.912589 1.750348 3.939517 2.428454 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712412 3.389018 0.000000 19 H 3.444880 2.702988 4.396827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268060 0.6764030 0.6005457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836841446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545383889 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=1.33D-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 0.000020638 -0.000012094 0.000078839 2 6 0.000020636 0.000012091 0.000078836 3 6 0.000005357 -0.000018576 -0.000021608 4 6 -0.000016786 0.000008368 -0.000128041 5 6 -0.000016785 -0.000008369 -0.000128028 6 6 0.000005353 0.000018577 -0.000021597 7 6 0.000007107 -0.000010022 0.000166632 8 6 0.000007106 0.000010022 0.000166632 9 1 0.000000386 -0.000001674 -0.000001887 10 1 -0.000011906 -0.000003225 -0.000017469 11 1 -0.000011908 0.000003225 -0.000017468 12 1 0.000000384 0.000001674 -0.000001885 13 1 0.000003248 0.000027256 0.000000976 14 1 0.000006061 -0.000006322 0.000042701 15 16 -0.000051861 0.000000012 0.000025364 16 8 -0.000230466 -0.000000011 -0.000164699 17 8 0.000254126 -0.000000004 -0.000100982 18 1 0.000003248 -0.000027258 0.000000983 19 1 0.000006062 0.000006330 0.000042701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254126 RMS 0.000068719 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 = 0.066961281 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 = 20.76117 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697451 -0.732720 -0.667272 2 6 0 0.697454 0.732721 -0.667274 3 6 0 1.846403 1.414257 -0.077533 4 6 0 2.895981 0.725173 0.426632 5 6 0 2.895979 -0.725182 0.426631 6 6 0 1.846398 -1.414261 -0.077533 7 6 0 -0.429317 -1.421885 -1.023557 8 6 0 -0.429306 1.421893 -1.023567 9 1 0 1.828387 2.504136 -0.077841 10 1 0 3.763578 1.231414 0.848710 11 1 0 3.763574 -1.231427 0.848708 12 1 0 1.828378 -2.504140 -0.077843 13 1 0 -0.543835 -2.475889 -0.798347 14 1 0 -1.142254 1.089302 -1.772463 15 16 0 -1.775470 -0.000005 0.359257 16 8 0 -1.377208 0.000015 1.724202 17 8 0 -3.084207 -0.000003 -0.202248 18 1 0 -0.543821 2.475896 -0.798352 19 1 0 -1.142253 -1.089293 -1.772466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465441 0.000000 3 C 2.505472 1.460263 0.000000 4 C 2.855803 2.455648 1.353009 0.000000 5 C 2.455648 2.855805 2.435773 1.450355 0.000000 6 C 1.460263 2.505473 2.828518 2.435772 1.353009 7 C 1.368026 2.457413 3.757335 4.215509 3.694054 8 C 2.457414 1.368024 2.464525 3.694053 4.215510 9 H 3.479034 2.182739 1.090028 2.135172 3.438421 10 H 3.944256 3.456590 2.137035 1.089566 2.181547 11 H 3.456590 3.944258 3.396044 2.181548 1.089566 12 H 2.182739 3.479035 3.918438 3.438420 2.135172 13 H 2.143970 3.442841 4.622341 4.855894 4.049428 14 H 2.815267 2.175573 3.451152 4.612586 4.943247 15 S 2.775963 2.775969 3.912657 4.727883 4.727881 16 O 3.249655 3.249652 3.954491 4.524345 4.524349 17 O 3.879956 3.879961 5.130945 6.056734 6.056732 18 H 3.442841 2.143969 2.712900 4.049427 4.855894 19 H 2.175571 2.815263 4.251191 4.943243 4.612583 6 7 8 9 10 6 C 0.000000 7 C 2.464528 0.000000 8 C 3.757336 2.843779 0.000000 9 H 3.918438 4.626581 2.676345 0.000000 10 H 3.396042 5.303372 4.595865 2.494651 0.000000 11 H 2.137034 4.595867 5.303373 4.307885 2.462841 12 H 1.090028 2.676348 4.626582 5.008276 4.307884 13 H 2.712902 1.083862 3.905963 5.563022 5.916984 14 H 4.251194 2.715732 1.086167 3.701109 5.563985 15 S 3.912650 2.397091 2.397114 4.410165 5.695350 16 O 3.954499 3.235812 3.235814 4.449025 5.358219 17 O 5.130940 3.121656 3.121675 5.515412 7.036552 18 H 4.622342 3.905960 1.083862 2.479376 4.776530 19 H 3.451150 1.086168 2.715732 4.960765 6.026892 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.776530 2.479378 0.000000 14 H 6.026895 4.960768 3.744008 0.000000 15 S 5.695346 4.410155 2.997828 2.476244 0.000000 16 O 5.358226 4.449038 3.631510 3.669934 1.421861 17 O 7.036549 5.515403 3.597059 2.724581 1.424107 18 H 5.916984 5.563022 4.951785 1.797124 2.997850 19 H 5.563982 3.701106 1.797126 2.178595 2.476238 16 17 18 19 16 O 0.000000 17 O 2.573918 0.000000 18 H 3.631501 3.597079 0.000000 19 H 3.669944 2.724578 3.744007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899311 0.6992521 0.6531763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4182108619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= -0.014231 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376882144838E-02 A.U. after 20 cycles NFock= 19 Conv=0.79D-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=6.61D-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=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162881 -0.000132897 -0.000143220 2 6 0.000163483 0.000132353 -0.000143369 3 6 -0.000012848 0.000135198 0.000078223 4 6 0.000061318 -0.000027280 0.000116648 5 6 0.000061607 0.000027736 0.000116988 6 6 -0.000013882 -0.000135546 0.000077710 7 6 0.001474545 -0.001538855 -0.002359588 8 6 0.001472677 0.001538917 -0.002358309 9 1 0.000014271 0.000010574 0.000024964 10 1 0.000000508 -0.000009393 0.000013692 11 1 0.000000618 0.000009464 0.000013674 12 1 0.000014224 -0.000010559 0.000024993 13 1 0.000259079 -0.000146015 -0.000377959 14 1 0.000086559 0.000108299 0.000233279 15 16 -0.003905881 0.000000748 0.004245750 16 8 0.000247068 -0.000000275 0.000982450 17 8 -0.000431911 -0.000000137 -0.000401277 18 1 0.000259410 0.000146121 -0.000378381 19 1 0.000086274 -0.000108454 0.000233731 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245750 RMS 0.000988467 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 = 0.000004365 at pt 19 Maximum DWI gradient std dev = 0.055132850 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 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 0.696138 -0.734873 -0.668848 2 6 0 0.696141 0.734874 -0.668850 3 6 0 1.847400 1.414797 -0.076508 4 6 0 2.895801 0.725954 0.427083 5 6 0 2.895799 -0.725962 0.427082 6 6 0 1.847394 -1.414801 -0.076508 7 6 0 -0.417823 -1.430176 -1.036597 8 6 0 -0.417815 1.430182 -1.036603 9 1 0 1.829247 2.504772 -0.076428 10 1 0 3.763812 1.231067 0.849691 11 1 0 3.763809 -1.231078 0.849689 12 1 0 1.829237 -2.504776 -0.076429 13 1 0 -0.527360 -2.486673 -0.821489 14 1 0 -1.147615 1.088670 -1.764291 15 16 0 -1.783969 -0.000003 0.368524 16 8 0 -1.376232 0.000014 1.728681 17 8 0 -3.086231 -0.000003 -0.203952 18 1 0 -0.527346 2.486680 -0.821499 19 1 0 -1.147618 -1.088664 -1.764290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469747 0.000000 3 C 2.509453 1.462382 0.000000 4 C 2.858951 2.457570 1.351760 0.000000 5 C 2.457570 2.858951 2.436307 1.451915 0.000000 6 C 1.462382 2.509454 2.829599 2.436307 1.351760 7 C 1.363670 2.462437 3.761234 4.215609 3.690307 8 C 2.462437 1.363669 2.460329 3.690307 4.215610 9 H 3.482843 2.183444 1.090125 2.134304 3.439287 10 H 3.947342 3.458725 2.136408 1.089578 2.182202 11 H 3.458725 3.947343 3.395751 2.182202 1.089578 12 H 2.183444 3.482843 3.919615 3.439287 2.134304 13 H 2.142207 3.449438 4.627737 4.857770 4.046857 14 H 2.815090 2.173614 3.453272 4.613339 4.944107 15 S 2.786952 2.786958 3.922570 4.736105 4.736103 16 O 3.253140 3.253137 3.956276 4.524534 4.524538 17 O 3.881040 3.881045 5.134064 6.058871 6.058869 18 H 3.449438 2.142206 2.709864 4.046857 4.857772 19 H 2.173614 2.815090 4.252772 4.944107 4.613338 6 7 8 9 10 6 C 0.000000 7 C 2.460329 0.000000 8 C 3.761234 2.860358 0.000000 9 H 3.919615 4.631961 2.669450 0.000000 10 H 3.395750 5.303430 4.591706 2.494507 0.000000 11 H 2.136408 4.591706 5.303431 4.307760 2.462145 12 H 1.090125 2.669451 4.631961 5.009547 4.307760 13 H 2.709864 1.083723 3.924287 5.569850 5.918496 14 H 4.252771 2.721529 1.085711 3.703502 5.565545 15 S 3.922564 2.426131 2.426146 4.418960 5.703063 16 O 3.956283 3.257415 3.257413 4.450542 5.358000 17 O 5.134058 3.139919 3.139933 5.518340 7.039090 18 H 4.627738 3.924287 1.083723 2.471636 4.773205 19 H 3.453270 1.085711 2.721530 4.962196 6.027952 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 4.773204 2.471637 0.000000 14 H 6.027952 4.962195 3.749223 0.000000 15 S 5.703061 4.418951 3.029641 2.477711 0.000000 16 O 5.358006 4.450553 3.661634 3.665828 1.419957 17 O 7.039087 5.518330 3.621146 2.716266 1.422538 18 H 5.918497 5.569851 4.973354 1.796670 3.029662 19 H 5.565544 3.703500 1.796670 2.177335 2.477705 16 17 18 19 16 O 0.000000 17 O 2.580536 0.000000 18 H 3.661631 3.621168 0.000000 19 H 3.665834 2.716258 3.749224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745355 0.6972228 0.6516961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1102053333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= 0.000256 0.000000 -0.000268 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318191493301E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=5.14D-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=5.12D-08 Max=6.10D-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 -0.000052987 -0.000358049 -0.000336979 2 6 -0.000053019 0.000357995 -0.000336925 3 6 0.000141491 0.000160129 0.000195512 4 6 0.000024254 0.000083889 0.000163943 5 6 0.000024246 -0.000083869 0.000163979 6 6 0.000141514 -0.000160132 0.000195583 7 6 0.002754641 -0.002283242 -0.003675040 8 6 0.002754475 0.002283035 -0.003674727 9 1 0.000020852 0.000013891 0.000035809 10 1 0.000002412 -0.000010716 0.000024759 11 1 0.000002407 0.000010719 0.000024765 12 1 0.000020855 -0.000013894 0.000035821 13 1 0.000407917 -0.000217121 -0.000587332 14 1 0.000011332 0.000081950 0.000244873 15 16 -0.006245369 0.000000601 0.006824973 16 8 0.000337826 -0.000000168 0.001651761 17 8 -0.000712126 -0.000000071 -0.000608388 18 1 0.000407883 0.000217042 -0.000587304 19 1 0.000011396 -0.000081990 0.000244917 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824973 RMS 0.001588867 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 = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030238785 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 = 0.48848 # 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 0.695172 -0.736692 -0.670348 2 6 0 0.695175 0.736692 -0.670350 3 6 0 1.848320 1.415245 -0.075621 4 6 0 2.895699 0.726581 0.427619 5 6 0 2.895697 -0.726589 0.427618 6 6 0 1.848314 -1.415249 -0.075621 7 6 0 -0.406669 -1.438083 -1.049807 8 6 0 -0.406662 1.438088 -1.049812 9 1 0 1.830047 2.505296 -0.074971 10 1 0 3.763948 1.230751 0.850875 11 1 0 3.763944 -1.230763 0.850873 12 1 0 1.830037 -2.505300 -0.074971 13 1 0 -0.509936 -2.497308 -0.846041 14 1 0 -1.151669 1.088955 -1.757620 15 16 0 -1.792545 -0.000002 0.377932 16 8 0 -1.375387 0.000014 1.733369 17 8 0 -3.088250 -0.000004 -0.205587 18 1 0 -0.509923 2.497314 -0.846051 19 1 0 -1.151673 -1.088950 -1.757620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473384 0.000000 3 C 2.512823 1.464199 0.000000 4 C 2.861646 2.459257 1.350745 0.000000 5 C 2.459257 2.861647 2.436739 1.453169 0.000000 6 C 1.464199 2.512824 2.830493 2.436739 1.350745 7 C 1.360144 2.467326 3.765035 4.215945 3.687090 8 C 2.467326 1.360144 2.456524 3.687090 4.215945 9 H 3.486101 2.184118 1.090205 2.133551 3.439954 10 H 3.949980 3.460576 2.135899 1.089583 2.182702 11 H 3.460576 3.949981 3.395492 2.182702 1.089583 12 H 2.184118 3.486102 3.920587 3.439954 2.133551 13 H 2.140776 3.455708 4.632816 4.859426 4.044254 14 H 2.815309 2.171884 3.454782 4.613868 4.944961 15 S 2.798274 2.798279 3.932497 4.744473 4.744471 16 O 3.256963 3.256960 3.958234 4.524938 4.524942 17 O 3.882395 3.882400 5.137075 6.061066 6.061064 18 H 3.455708 2.140776 2.706611 4.044254 4.859427 19 H 2.171884 2.815310 4.254417 4.944961 4.613867 6 7 8 9 10 6 C 0.000000 7 C 2.456524 0.000000 8 C 3.765036 2.876171 0.000000 9 H 3.920587 4.637180 2.663102 0.000000 10 H 3.395492 5.303708 4.587983 2.494319 0.000000 11 H 2.135899 4.587983 5.303708 4.307584 2.461514 12 H 1.090205 2.663102 4.637181 5.010596 4.307584 13 H 2.706611 1.083579 3.942021 5.576389 5.919800 14 H 4.254416 2.727993 1.085322 3.705127 5.566655 15 S 3.932491 2.455028 2.455042 4.427732 5.710783 16 O 3.958240 3.279116 3.279113 4.452116 5.357824 17 O 5.137069 3.157793 3.157806 5.521162 7.041555 18 H 4.632817 3.942021 1.083578 2.463755 4.769666 19 H 3.454781 1.085322 2.727994 4.963926 6.028979 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 4.769665 2.463755 0.000000 14 H 6.028979 4.963925 3.755540 0.000000 15 S 5.710781 4.427724 3.062635 2.481357 0.000000 16 O 5.357830 4.452127 3.693098 3.663720 1.418178 17 O 7.041551 5.521152 3.646151 2.710163 1.421037 18 H 5.919802 5.576390 4.994622 1.796183 3.062653 19 H 5.566654 3.705125 1.796184 2.177904 2.481352 16 17 18 19 16 O 0.000000 17 O 2.587170 0.000000 18 H 3.693094 3.646171 0.000000 19 H 3.663726 2.710155 3.755541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593116 0.6951142 0.6502245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7982362463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238144509029E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 -0.000081043 -0.000411714 -0.000429336 2 6 -0.000081072 0.000411643 -0.000429292 3 6 0.000208455 0.000147308 0.000221156 4 6 0.000027842 0.000103859 0.000216442 5 6 0.000027844 -0.000103830 0.000216489 6 6 0.000208481 -0.000147322 0.000221213 7 6 0.003402061 -0.002601200 -0.004499703 8 6 0.003401863 0.002600981 -0.004499449 9 1 0.000022965 0.000012954 0.000043080 10 1 0.000000789 -0.000010507 0.000036446 11 1 0.000000788 0.000010513 0.000036455 12 1 0.000022968 -0.000012955 0.000043090 13 1 0.000514610 -0.000252992 -0.000739344 14 1 0.000007632 0.000089760 0.000217946 15 16 -0.007667099 0.000000473 0.008436364 16 8 0.000336781 -0.000000124 0.002127872 17 8 -0.000876084 -0.000000044 -0.000698059 18 1 0.000514584 0.000252970 -0.000739318 19 1 0.000007634 -0.000089773 0.000217948 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436364 RMS 0.001946472 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 = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016386693 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 = 0.73274 # 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 0.694540 -0.738195 -0.671805 2 6 0 0.694543 0.738195 -0.671806 3 6 0 1.849185 1.415581 -0.074873 4 6 0 2.895677 0.727069 0.428249 5 6 0 2.895674 -0.727077 0.428249 6 6 0 1.849179 -1.415585 -0.074873 7 6 0 -0.395828 -1.445481 -1.063222 8 6 0 -0.395820 1.445485 -1.063227 9 1 0 1.830786 2.505694 -0.073498 10 1 0 3.763980 1.230482 0.852288 11 1 0 3.763976 -1.230494 0.852286 12 1 0 1.830777 -2.505698 -0.073498 13 1 0 -0.491737 -2.507574 -0.871885 14 1 0 -1.154318 1.089965 -1.752680 15 16 0 -1.801185 -0.000002 0.387487 16 8 0 -1.374736 0.000013 1.738304 17 8 0 -3.090270 -0.000004 -0.207105 18 1 0 -0.491725 2.507579 -0.871894 19 1 0 -1.154321 -1.089960 -1.752679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476390 0.000000 3 C 2.515607 1.465734 0.000000 4 C 2.863935 2.460739 1.349936 0.000000 5 C 2.460739 2.863935 2.437059 1.454147 0.000000 6 C 1.465734 2.515607 2.831165 2.437059 1.349935 7 C 1.357337 2.471954 3.768632 4.216451 3.684369 8 C 2.471954 1.357336 2.453117 3.684369 4.216452 9 H 3.488816 2.184736 1.090269 2.132896 3.440428 10 H 3.952216 3.462175 2.135493 1.089580 2.183072 11 H 3.462174 3.952216 3.395256 2.183072 1.089580 12 H 2.184736 3.488816 3.921322 3.440428 2.132896 13 H 2.139623 3.461547 4.637487 4.860848 4.041667 14 H 2.815801 2.170326 3.455732 4.614174 4.945759 15 S 2.809923 2.809928 3.942442 4.752978 4.752977 16 O 3.261208 3.261205 3.960443 4.525625 4.525629 17 O 3.884025 3.884030 5.139997 6.063321 6.063319 18 H 3.461547 2.139623 2.703250 4.041668 4.860849 19 H 2.170326 2.815801 4.256033 4.945759 4.614173 6 7 8 9 10 6 C 0.000000 7 C 2.453117 0.000000 8 C 3.768632 2.890966 0.000000 9 H 3.921322 4.642105 2.657326 0.000000 10 H 3.395255 5.304145 4.584688 2.494090 0.000000 11 H 2.135493 4.584688 5.304146 4.307365 2.460976 12 H 1.090269 2.657326 4.642105 5.011391 4.307365 13 H 2.703249 1.083444 3.958849 5.582507 5.920892 14 H 4.256032 2.734803 1.084923 3.706047 5.567338 15 S 3.942437 2.483746 2.483758 4.436466 5.718496 16 O 3.960449 3.300949 3.300946 4.453811 5.357750 17 O 5.139991 3.175273 3.175286 5.523872 7.043944 18 H 4.637487 3.958849 1.083444 2.455911 4.766005 19 H 3.455731 1.084923 2.734804 4.965807 6.029925 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 4.766004 2.455910 0.000000 14 H 6.029925 4.965806 3.762592 0.000000 15 S 5.718494 4.436458 3.096545 2.487323 0.000000 16 O 5.357756 4.453822 3.725691 3.663816 1.416533 17 O 7.043941 5.523862 3.671813 2.706426 1.419605 18 H 5.920893 5.582508 5.015153 1.795673 3.096561 19 H 5.567337 3.706045 1.795674 2.179926 2.487318 16 17 18 19 16 O 0.000000 17 O 2.593775 0.000000 18 H 3.725685 3.671832 0.000000 19 H 3.663822 2.706418 3.762593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443000 0.6929191 0.6487694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4835197226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= 0.000342 0.000000 -0.000386 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146345447087E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 -0.000048739 -0.000396941 -0.000487246 2 6 -0.000048768 0.000396865 -0.000487210 3 6 0.000241483 0.000113966 0.000211533 4 6 0.000040114 0.000096510 0.000263940 5 6 0.000040117 -0.000096479 0.000263986 6 6 0.000241513 -0.000113980 0.000211581 7 6 0.003696708 -0.002621334 -0.004948443 8 6 0.003696547 0.002621154 -0.004948220 9 1 0.000022648 0.000010060 0.000046217 10 1 -0.000001733 -0.000009261 0.000046626 11 1 -0.000001734 0.000009266 0.000046635 12 1 0.000022652 -0.000010060 0.000046227 13 1 0.000577182 -0.000255167 -0.000832153 14 1 0.000020946 0.000096658 0.000166523 15 16 -0.008398350 0.000000386 0.009316994 16 8 0.000257502 -0.000000093 0.002441045 17 8 -0.000956200 -0.000000030 -0.000692433 18 1 0.000577162 0.000255150 -0.000832125 19 1 0.000020951 -0.000096669 0.000166525 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316994 RMS 0.002128568 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 = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011097412 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 = 0.97701 # 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 0.694211 -0.739431 -0.673279 2 6 0 0.694214 0.739431 -0.673280 3 6 0 1.850015 1.415809 -0.074243 4 6 0 2.895718 0.727450 0.428982 5 6 0 2.895715 -0.727458 0.428981 6 6 0 1.850010 -1.415813 -0.074242 7 6 0 -0.385236 -1.452294 -1.076846 8 6 0 -0.385229 1.452298 -1.076850 9 1 0 1.831468 2.505970 -0.072037 10 1 0 3.763914 1.230261 0.853930 11 1 0 3.763910 -1.230272 0.853928 12 1 0 1.831459 -2.505974 -0.072037 13 1 0 -0.473030 -2.517256 -0.898735 14 1 0 -1.155705 1.091415 -1.749410 15 16 0 -1.809864 -0.000001 0.397172 16 8 0 -1.374340 0.000013 1.743491 17 8 0 -3.092285 -0.000004 -0.208463 18 1 0 -0.473018 2.517261 -0.898743 19 1 0 -1.155708 -1.091410 -1.749409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478862 0.000000 3 C 2.517893 1.467041 0.000000 4 C 2.865894 2.462061 1.349284 0.000000 5 C 2.462060 2.865895 2.437277 1.454909 0.000000 6 C 1.467041 2.517893 2.831622 2.437277 1.349284 7 C 1.355082 2.476235 3.771946 4.217044 3.682057 8 C 2.476235 1.355081 2.450075 3.682057 4.217044 9 H 3.491056 2.185292 1.090321 2.132318 3.440742 10 H 3.954128 3.463573 2.135167 1.089570 2.183349 11 H 3.463573 3.954128 3.395032 2.183349 1.089570 12 H 2.185292 3.491057 3.921828 3.440741 2.132318 13 H 2.138679 3.466887 4.641695 4.862038 4.039140 14 H 2.816424 2.168905 3.456265 4.614313 4.946483 15 S 2.821882 2.821886 3.952400 4.761586 4.761585 16 O 3.265954 3.265951 3.962966 4.526643 4.526646 17 O 3.885918 3.885923 5.142847 6.065616 6.065614 18 H 3.466887 2.138679 2.699904 4.039141 4.862039 19 H 2.168905 2.816424 4.257547 4.946483 4.614313 6 7 8 9 10 6 C 0.000000 7 C 2.450075 0.000000 8 C 3.771946 2.904593 0.000000 9 H 3.921828 4.646641 2.652097 0.000000 10 H 3.395032 5.304662 4.581768 2.493831 0.000000 11 H 2.135167 4.581767 5.304662 4.307116 2.460533 12 H 1.090321 2.652097 4.646641 5.011945 4.307116 13 H 2.699904 1.083317 3.974519 5.588108 5.921775 14 H 4.257546 2.741609 1.084531 3.706447 5.567702 15 S 3.952396 2.512260 2.512270 4.445150 5.726184 16 O 3.962972 3.322924 3.322920 4.455690 5.357843 17 O 5.142841 3.192390 3.192402 5.526469 7.046254 18 H 4.641695 3.974519 1.083317 2.448312 4.762334 19 H 3.456264 1.084531 2.741610 4.967690 6.030772 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 4.762334 2.448311 0.000000 14 H 6.030772 4.967689 3.769907 0.000000 15 S 5.726182 4.445143 3.130986 2.495381 0.000000 16 O 5.357849 4.455700 3.759038 3.665967 1.415011 17 O 7.046251 5.526460 3.697774 2.704821 1.418237 18 H 5.921776 5.588108 5.034518 1.795197 3.131000 19 H 5.567701 3.706446 1.795197 2.182824 2.495376 16 17 18 19 16 O 0.000000 17 O 2.600280 0.000000 18 H 3.759032 3.697792 0.000000 19 H 3.665973 2.704813 3.769908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295361 0.6906398 0.6473373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1678130910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.494505618974E-03 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000016871 -0.000349997 -0.000533041 2 6 0.000016842 0.000349926 -0.000533004 3 6 0.000255200 0.000074715 0.000185825 4 6 0.000053360 0.000078851 0.000305973 5 6 0.000053362 -0.000078821 0.000306019 6 6 0.000255232 -0.000074730 0.000185868 7 6 0.003762106 -0.002451801 -0.005135831 8 6 0.003761971 0.002451648 -0.005135634 9 1 0.000021152 0.000006567 0.000046262 10 1 -0.000004500 -0.000007572 0.000055045 11 1 -0.000004501 0.000007578 0.000055054 12 1 0.000021156 -0.000006568 0.000046270 13 1 0.000601928 -0.000234654 -0.000875646 14 1 0.000042366 0.000097599 0.000107407 15 16 -0.008638665 0.000000318 0.009674435 16 8 0.000121343 -0.000000072 0.002631588 17 8 -0.000979503 -0.000000019 -0.000618377 18 1 0.000601910 0.000234639 -0.000875619 19 1 0.000042370 -0.000097607 0.000107408 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674435 RMS 0.002189438 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 = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008587264 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # 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 0.694181 -0.740443 -0.674837 2 6 0 0.694184 0.740443 -0.674838 3 6 0 1.850830 1.415940 -0.073712 4 6 0 2.895809 0.727747 0.429825 5 6 0 2.895806 -0.727755 0.429825 6 6 0 1.850825 -1.415944 -0.073712 7 6 0 -0.374848 -1.458461 -1.090687 8 6 0 -0.374842 1.458464 -1.090691 9 1 0 1.832101 2.506139 -0.070606 10 1 0 3.763752 1.230087 0.855809 11 1 0 3.763748 -1.230098 0.855807 12 1 0 1.832091 -2.506143 -0.070605 13 1 0 -0.454092 -2.526176 -0.926316 14 1 0 -1.155932 1.093033 -1.747760 15 16 0 -1.818560 -0.000001 0.406976 16 8 0 -1.374263 0.000013 1.748939 17 8 0 -3.094297 -0.000004 -0.209615 18 1 0 -0.454081 2.526180 -0.926323 19 1 0 -1.155936 -1.093029 -1.747760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480886 0.000000 3 C 2.519757 1.468155 0.000000 4 C 2.867582 2.463249 1.348755 0.000000 5 C 2.463248 2.867582 2.437407 1.455502 0.000000 6 C 1.468155 2.519757 2.831885 2.437407 1.348755 7 C 1.353257 2.480109 3.774925 4.217660 3.680091 8 C 2.480108 1.353257 2.447380 3.680091 4.217661 9 H 3.492886 2.185780 1.090364 2.131803 3.440926 10 H 3.955772 3.464806 2.134905 1.089556 2.183560 11 H 3.464805 3.955772 3.394817 2.183560 1.089556 12 H 2.185780 3.492886 3.922130 3.440926 2.131803 13 H 2.137900 3.471682 4.645415 4.863021 4.036738 14 H 2.817041 2.167582 3.456490 4.614317 4.947094 15 S 2.834156 2.834160 3.962370 4.770263 4.770262 16 O 3.271303 3.271300 3.965871 4.528043 4.528046 17 O 3.888090 3.888095 5.145643 6.067938 6.067936 18 H 3.471682 2.137900 2.696700 4.036739 4.863021 19 H 2.167582 2.817042 4.258873 4.947094 4.614316 6 7 8 9 10 6 C 0.000000 7 C 2.447379 0.000000 8 C 3.774926 2.916925 0.000000 9 H 3.922130 4.650725 2.647412 0.000000 10 H 3.394817 5.305200 4.579189 2.493558 0.000000 11 H 2.134906 4.579189 5.305200 4.306852 2.460184 12 H 1.090364 2.647411 4.650725 5.012283 4.306852 13 H 2.696700 1.083196 3.988817 5.593131 5.922473 14 H 4.258873 2.748083 1.084151 3.706488 5.567823 15 S 3.962365 2.540552 2.540561 4.453779 5.733827 16 O 3.965877 3.345064 3.345059 4.457823 5.358168 17 O 5.145637 3.209172 3.209184 5.528966 7.048481 18 H 4.645415 3.988817 1.083196 2.441164 4.758778 19 H 3.456490 1.084151 2.748084 4.969428 6.031481 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 4.758777 2.441163 0.000000 14 H 6.031481 4.969427 3.777039 0.000000 15 S 5.733825 4.453772 3.165596 2.505332 0.000000 16 O 5.358173 4.457833 3.792801 3.670051 1.413600 17 O 7.048478 5.528957 3.723693 2.705158 1.416929 18 H 5.922474 5.593131 5.052356 1.794788 3.165609 19 H 5.567822 3.706487 1.794788 2.186062 2.505328 16 17 18 19 16 O 0.000000 17 O 2.606617 0.000000 18 H 3.792794 3.723710 0.000000 19 H 3.670057 2.705150 3.777040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150363 0.6882763 0.6459316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8522270895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.479955027856E-03 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000099310 -0.000293384 -0.000579281 2 6 0.000099286 0.000293319 -0.000579247 3 6 0.000259104 0.000038581 0.000154542 4 6 0.000063086 0.000059835 0.000342588 5 6 0.000063088 -0.000059806 0.000342630 6 6 0.000259136 -0.000038597 0.000154579 7 6 0.003681682 -0.002169268 -0.005139771 8 6 0.003681567 0.002169139 -0.005139598 9 1 0.000019188 0.000003308 0.000044236 10 1 -0.000007257 -0.000005826 0.000061901 11 1 -0.000007257 0.000005831 0.000061909 12 1 0.000019192 -0.000003309 0.000044244 13 1 0.000596302 -0.000200457 -0.000879626 14 1 0.000065099 0.000090648 0.000048696 15 16 -0.008533740 0.000000260 0.009660458 16 8 -0.000053239 -0.000000055 0.002730666 17 8 -0.000965939 -0.000000009 -0.000498019 18 1 0.000596287 0.000200444 -0.000879601 19 1 0.000065103 -0.000090654 0.000048696 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660458 RMS 0.002167628 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= -0.0001843328 Current lowest Hessian eigenvalue = 0.0000547308 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308177 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # 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 0.694461 -0.741267 -0.676547 2 6 0 0.694464 0.741267 -0.676548 3 6 0 1.851645 1.415991 -0.073271 4 6 0 2.895935 0.727978 0.430793 5 6 0 2.895933 -0.727986 0.430793 6 6 0 1.851640 -1.415995 -0.073270 7 6 0 -0.364635 -1.463927 -1.104753 8 6 0 -0.364629 1.463930 -1.104756 9 1 0 1.832692 2.506218 -0.069218 10 1 0 3.763491 1.229955 0.857945 11 1 0 3.763487 -1.229966 0.857944 12 1 0 1.832683 -2.506222 -0.069217 13 1 0 -0.435197 -2.534188 -0.954360 14 1 0 -1.155081 1.094571 -1.747687 15 16 0 -1.827248 -0.000001 0.416888 16 8 0 -1.374573 0.000013 1.754666 17 8 0 -3.096309 -0.000004 -0.210517 18 1 0 -0.435186 2.534191 -0.954367 19 1 0 -1.155084 -1.094567 -1.747687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482534 0.000000 3 C 2.521266 1.469104 0.000000 4 C 2.869037 2.464316 1.348326 0.000000 5 C 2.464316 2.869037 2.437468 1.455964 0.000000 6 C 1.469103 2.521266 2.831986 2.437468 1.348326 7 C 1.351770 2.483532 3.777537 4.218254 3.678425 8 C 2.483532 1.351770 2.445022 3.678425 4.218254 9 H 3.494364 2.186199 1.090399 2.131345 3.441012 10 H 3.957186 3.465892 2.134695 1.089538 2.183723 11 H 3.465892 3.957187 3.394611 2.183723 1.089538 12 H 2.186199 3.494364 3.922261 3.441012 2.131345 13 H 2.137258 3.475905 4.648643 4.863827 4.034531 14 H 2.817525 2.166328 3.456499 4.614206 4.947545 15 S 2.846769 2.846772 3.972348 4.778975 4.778974 16 O 3.277376 3.277373 3.969236 4.529880 4.529883 17 O 3.890578 3.890582 5.148411 6.070274 6.070272 18 H 3.475905 2.137258 2.693753 4.034532 4.863828 19 H 2.166328 2.817526 4.259929 4.947545 4.614205 6 7 8 9 10 6 C 0.000000 7 C 2.445021 0.000000 8 C 3.777537 2.927858 0.000000 9 H 3.922261 4.654313 2.643278 0.000000 10 H 3.394611 5.305714 4.576932 2.493283 0.000000 11 H 2.134695 4.576932 5.305714 4.306584 2.459921 12 H 1.090399 2.643278 4.654313 5.012440 4.306584 13 H 2.693752 1.083076 4.001568 5.597543 5.923023 14 H 4.259928 2.753922 1.083790 3.706318 5.567763 15 S 3.972344 2.568600 2.568609 4.462353 5.741401 16 O 3.969242 3.367398 3.367393 4.460287 5.358784 17 O 5.148405 3.225643 3.225654 5.531380 7.050622 18 H 4.648643 4.001568 1.083076 2.434655 4.755460 19 H 3.456498 1.083790 2.753922 4.970887 6.032006 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 4.755459 2.434654 0.000000 14 H 6.032006 4.970886 3.783582 0.000000 15 S 5.741399 4.462347 3.200036 2.516998 0.000000 16 O 5.358789 4.460297 3.826673 3.675964 1.412291 17 O 7.050618 5.531370 3.749254 2.707278 1.415681 18 H 5.923024 5.597543 5.068379 1.794467 3.200048 19 H 5.567763 3.706316 1.794467 2.189138 2.516995 16 17 18 19 16 O 0.000000 17 O 2.612723 0.000000 18 H 3.826665 3.749271 0.000000 19 H 3.675970 2.707271 3.783583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008049 0.6858272 0.6445542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5374181171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142939804533E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=7.55D-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=9.74D-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 0.000190035 -0.000238200 -0.000631091 2 6 0.000190010 0.000238138 -0.000631059 3 6 0.000258534 0.000010436 0.000122225 4 6 0.000067236 0.000043139 0.000374357 5 6 0.000067237 -0.000043112 0.000374396 6 6 0.000258563 -0.000010448 0.000122257 7 6 0.003509022 -0.001828534 -0.005015197 8 6 0.003508924 0.001828424 -0.005015047 9 1 0.000017160 0.000000721 0.000040929 10 1 -0.000009958 -0.000004268 0.000067565 11 1 -0.000009959 0.000004273 0.000067573 12 1 0.000017164 -0.000000722 0.000040936 13 1 0.000567760 -0.000159854 -0.000853482 14 1 0.000085818 0.000076590 -0.000005276 15 16 -0.008190510 0.000000214 0.009386140 16 8 -0.000250466 -0.000000043 0.002762769 17 8 -0.000930136 -0.000000003 -0.000349259 18 1 0.000567746 0.000159845 -0.000853460 19 1 0.000085821 -0.000076596 -0.000005276 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386140 RMS 0.002090554 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532461 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 = 1.70984 # 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 0.695078 -0.741934 -0.678484 2 6 0 0.695081 0.741934 -0.678485 3 6 0 1.852478 1.415981 -0.072911 4 6 0 2.896081 0.728159 0.431900 5 6 0 2.896079 -0.728166 0.431900 6 6 0 1.852473 -1.415985 -0.072910 7 6 0 -0.354579 -1.468648 -1.119044 8 6 0 -0.354573 1.468651 -1.119047 9 1 0 1.833253 2.506227 -0.067882 10 1 0 3.763120 1.229859 0.860370 11 1 0 3.763116 -1.229870 0.860369 12 1 0 1.833244 -2.506231 -0.067881 13 1 0 -0.416611 -2.541183 -0.982607 14 1 0 -1.153210 1.095803 -1.749154 15 16 0 -1.835901 -0.000001 0.426893 16 8 0 -1.375342 0.000013 1.760691 17 8 0 -3.098329 -0.000004 -0.211122 18 1 0 -0.416600 2.541186 -0.982613 19 1 0 -1.153213 -1.095799 -1.749153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483868 0.000000 3 C 2.522477 1.469908 0.000000 4 C 2.870286 2.465268 1.347977 0.000000 5 C 2.465268 2.870286 2.437479 1.456325 0.000000 6 C 1.469907 2.522477 2.831966 2.437479 1.347977 7 C 1.350550 2.486474 3.779759 4.218789 3.677025 8 C 2.486473 1.350550 2.443000 3.677026 4.218789 9 H 3.495544 2.186550 1.090427 2.130942 3.441029 10 H 3.958399 3.466844 2.134527 1.089516 2.183852 11 H 3.466844 3.958399 3.394418 2.183852 1.089516 12 H 2.186550 3.495544 3.922262 3.441029 2.130942 13 H 2.136735 3.479541 4.651393 4.864499 4.032589 14 H 2.817761 2.165117 3.456366 4.613991 4.947787 15 S 2.859751 2.859754 3.982330 4.787682 4.787680 16 O 3.284311 3.284308 3.973146 4.532211 4.532214 17 O 3.893434 3.893438 5.151175 6.072615 6.072613 18 H 3.479540 2.136735 2.691164 4.032589 4.864500 19 H 2.165117 2.817762 4.260634 4.947787 4.613991 6 7 8 9 10 6 C 0.000000 7 C 2.443000 0.000000 8 C 3.779759 2.937300 0.000000 9 H 3.922262 4.657379 2.639714 0.000000 10 H 3.394418 5.306172 4.574987 2.493021 0.000000 11 H 2.134527 4.574987 5.306173 4.306326 2.459729 12 H 1.090427 2.639714 4.657379 5.012457 4.306325 13 H 2.691163 1.082956 4.012634 5.601334 5.923468 14 H 4.260634 2.758851 1.083453 3.706066 5.567574 15 S 3.982326 2.596375 2.596382 4.470869 5.748869 16 O 3.973152 3.389956 3.389950 4.463168 5.359747 17 O 5.151170 3.241821 3.241832 5.533734 7.052669 18 H 4.651393 4.012634 1.082956 2.428949 4.752497 19 H 3.456365 1.083453 2.758852 4.971945 6.032299 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.752496 2.428949 0.000000 14 H 6.032298 4.971944 3.789174 0.000000 15 S 5.748867 4.470863 3.233988 2.530223 0.000000 16 O 5.359752 4.463178 3.860379 3.683627 1.411075 17 O 7.052666 5.533724 3.774175 2.711056 1.414492 18 H 5.923468 5.601335 5.082369 1.794244 3.233999 19 H 5.567574 3.706065 1.794244 2.191602 2.530220 16 17 18 19 16 O 0.000000 17 O 2.618537 0.000000 18 H 3.860371 3.774190 0.000000 19 H 3.683633 2.711049 3.789174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868385 0.6832907 0.6432057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2237121049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233404219131E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 0.000283492 -0.000189287 -0.000689041 2 6 0.000283469 0.000189231 -0.000689014 3 6 0.000256519 -0.000007953 0.000090141 4 6 0.000065086 0.000029947 0.000402007 5 6 0.000065087 -0.000029923 0.000402042 6 6 0.000256545 0.000007942 0.000090167 7 6 0.003280046 -0.001469008 -0.004801483 8 6 0.003279962 0.001468915 -0.004801353 9 1 0.000015335 -0.000001041 0.000036843 10 1 -0.000012679 -0.000003032 0.000072427 11 1 -0.000012680 0.000003036 0.000072434 12 1 0.000015338 0.000001041 0.000036849 13 1 0.000523296 -0.000118374 -0.000805683 14 1 0.000102887 0.000057362 -0.000052274 15 16 -0.007688195 0.000000175 0.008933534 16 8 -0.000457131 -0.000000032 0.002746685 17 8 -0.000882551 0.000000003 -0.000186342 18 1 0.000523285 0.000118365 -0.000805663 19 1 0.000102890 -0.000057367 -0.000052275 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933534 RMS 0.001977982 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 = 0.006030897 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # 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 0.696065 -0.742469 -0.680722 2 6 0 0.696068 0.742469 -0.680723 3 6 0 1.853346 1.415931 -0.072636 4 6 0 2.896230 0.728301 0.433166 5 6 0 2.896227 -0.728308 0.433167 6 6 0 1.853341 -1.415935 -0.072635 7 6 0 -0.344676 -1.472589 -1.133550 8 6 0 -0.344670 1.472592 -1.133552 9 1 0 1.833796 2.506187 -0.066612 10 1 0 3.762621 1.229792 0.863130 11 1 0 3.762617 -1.229802 0.863129 12 1 0 1.833787 -2.506191 -0.066611 13 1 0 -0.398581 -2.547089 -1.010805 14 1 0 -1.150370 1.096534 -1.752125 15 16 0 -1.844485 -0.000001 0.436970 16 8 0 -1.376645 0.000013 1.767039 17 8 0 -3.100367 -0.000004 -0.211384 18 1 0 -0.398571 2.547092 -1.010810 19 1 0 -1.150373 -1.096530 -1.752125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484938 0.000000 3 C 2.523442 1.470583 0.000000 4 C 2.871347 2.466103 1.347694 0.000000 5 C 2.466102 2.871348 2.437458 1.456609 0.000000 6 C 1.470582 2.523442 2.831867 2.437458 1.347694 7 C 1.349544 2.488912 3.781585 4.219240 3.675868 8 C 2.488912 1.349544 2.441317 3.675868 4.219240 9 H 3.496474 2.186838 1.090448 2.130593 3.441003 10 H 3.959426 3.467667 2.134394 1.089493 2.183956 11 H 3.467667 3.959426 3.394242 2.183956 1.089493 12 H 2.186838 3.496474 3.922176 3.441003 2.130593 13 H 2.136319 3.482586 4.653694 4.865081 4.030977 14 H 2.817652 2.163931 3.456155 4.613682 4.947777 15 S 2.873133 2.873136 3.992307 4.796334 4.796332 16 O 3.292255 3.292252 3.977696 4.535094 4.535097 17 O 3.896721 3.896725 5.153968 6.074952 6.074950 18 H 3.482586 2.136319 2.689019 4.030978 4.865081 19 H 2.163931 2.817652 4.260924 4.947777 4.613682 6 7 8 9 10 6 C 0.000000 7 C 2.441316 0.000000 8 C 3.781585 2.945181 0.000000 9 H 3.922176 4.659910 2.636740 0.000000 10 H 3.394242 5.306551 4.573350 2.492784 0.000000 11 H 2.134394 4.573350 5.306551 4.306087 2.459594 12 H 1.090448 2.636739 4.659910 5.012379 4.306087 13 H 2.689019 1.082831 4.021916 5.604517 5.923855 14 H 4.260923 2.762639 1.083146 3.705850 5.567297 15 S 3.992303 2.623829 2.623836 4.479322 5.756183 16 O 3.977702 3.412760 3.412754 4.466556 5.361107 17 O 5.153963 3.257719 3.257729 5.536056 7.054614 18 H 4.653694 4.021916 1.082831 2.424179 4.749995 19 H 3.456155 1.083146 2.762639 4.972503 6.032317 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 4.749994 2.424179 0.000000 14 H 6.032316 4.972503 3.793512 0.000000 15 S 5.756182 4.479317 3.267163 2.544862 0.000000 16 O 5.361111 4.466566 3.893682 3.692977 1.409950 17 O 7.054611 5.536047 3.798206 2.716388 1.413365 18 H 5.923856 5.604517 5.094182 1.794121 3.267173 19 H 5.567297 3.705849 1.794121 2.193064 2.544859 16 17 18 19 16 O 0.000000 17 O 2.624000 0.000000 18 H 3.893673 3.798221 0.000000 19 H 3.692983 2.716381 3.793513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731293 0.6806660 0.6418858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9112118746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318202038375E-02 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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=2.60D-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 0.000374999 -0.000148234 -0.000750862 2 6 0.000374978 0.000148186 -0.000750836 3 6 0.000254795 -0.000017005 0.000057872 4 6 0.000056689 0.000020295 0.000426243 5 6 0.000056691 -0.000020275 0.000426274 6 6 0.000254818 0.000016995 0.000057895 7 6 0.003019950 -0.001119107 -0.004527845 8 6 0.003019879 0.001119030 -0.004527737 9 1 0.000013886 -0.000002000 0.000032194 10 1 -0.000015513 -0.000002155 0.000076791 11 1 -0.000015514 0.000002159 0.000076797 12 1 0.000013889 0.000002000 0.000032198 13 1 0.000469175 -0.000079927 -0.000743614 14 1 0.000115662 0.000035414 -0.000091134 15 16 -0.007086500 0.000000139 0.008364543 16 8 -0.000662321 -0.000000022 0.002696483 17 8 -0.000830392 0.000000008 -0.000020524 18 1 0.000469165 0.000079920 -0.000743599 19 1 0.000115666 -0.000035419 -0.000091137 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364543 RMS 0.001844432 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 = 0.005660701 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 = 2.19837 # 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 0.697461 -0.742894 -0.683337 2 6 0 0.697463 0.742894 -0.683338 3 6 0 1.854266 1.415864 -0.072456 4 6 0 2.896360 0.728414 0.434614 5 6 0 2.896358 -0.728421 0.434614 6 6 0 1.854261 -1.415868 -0.072455 7 6 0 -0.334931 -1.475731 -1.148244 8 6 0 -0.334926 1.475734 -1.148247 9 1 0 1.834340 2.506121 -0.065432 10 1 0 3.761967 1.229744 0.866281 11 1 0 3.761963 -1.229754 0.866281 12 1 0 1.834331 -2.506126 -0.065431 13 1 0 -0.381330 -2.551876 -1.038709 14 1 0 -1.146612 1.096610 -1.756554 15 16 0 -1.852961 0.000000 0.447093 16 8 0 -1.378559 0.000013 1.773734 17 8 0 -3.102435 -0.000004 -0.211255 18 1 0 -0.381320 2.551879 -1.038713 19 1 0 -1.146616 -1.096606 -1.756554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471141 0.000000 4 C 2.872232 2.466814 1.347467 0.000000 5 C 2.466814 2.872233 2.437424 1.456835 0.000000 6 C 1.471141 2.524205 2.831732 2.437424 1.347467 7 C 1.348711 2.490838 3.783018 4.219590 3.674934 8 C 2.490838 1.348711 2.439973 3.674934 4.219590 9 H 3.497199 2.187068 1.090462 2.130300 3.440958 10 H 3.960280 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960280 3.394088 2.184039 1.089470 12 H 2.187068 3.497199 3.922046 3.440958 2.130300 13 H 2.135999 3.485052 4.655587 4.865617 4.029752 14 H 2.817122 2.162759 3.455919 4.613287 4.947481 15 S 2.886938 2.886941 4.002266 4.804872 4.804871 16 O 3.301358 3.301354 3.982989 4.538583 4.538586 17 O 3.900507 3.900511 5.156823 6.077276 6.077273 18 H 3.485052 2.135999 2.687383 4.029753 4.865618 19 H 2.162759 2.817122 4.260749 4.947481 4.613286 6 7 8 9 10 6 C 0.000000 7 C 2.439973 0.000000 8 C 3.783018 2.951465 0.000000 9 H 3.922046 4.661906 2.634369 0.000000 10 H 3.394088 5.306834 4.572020 2.492584 0.000000 11 H 2.134290 4.572020 5.306834 4.305878 2.459498 12 H 1.090462 2.634369 4.661906 5.012247 4.305878 13 H 2.687383 1.082700 4.029366 5.607120 5.924234 14 H 4.260748 2.765105 1.082870 3.705765 5.566969 15 S 4.002262 2.650905 2.650911 4.487707 5.763281 16 O 3.982995 3.435831 3.435825 4.470551 5.362902 17 O 5.156818 3.273346 3.273356 5.538382 7.056442 18 H 4.655587 4.029366 1.082700 2.420438 4.748039 19 H 3.455919 1.082871 2.765105 4.972488 6.032027 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.748039 2.420438 0.000000 14 H 6.032027 4.972487 3.796368 0.000000 15 S 5.763280 4.487702 3.299299 2.560770 0.000000 16 O 5.362906 4.470561 3.926377 3.703952 1.408913 17 O 7.056439 5.538373 3.821144 2.723188 1.412305 18 H 5.924234 5.607120 5.103755 1.794095 3.299308 19 H 5.566969 3.705765 1.794095 2.193215 2.560767 16 17 18 19 16 O 0.000000 17 O 2.629055 0.000000 18 H 3.926368 3.821159 0.000000 19 H 3.703958 2.723181 3.796368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596665 0.6779539 0.6405938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5998781577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396732969421E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=5.03D-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 0.000460063 -0.000114973 -0.000812690 2 6 0.000460043 0.000114930 -0.000812668 3 6 0.000254297 -0.000018516 0.000024408 4 6 0.000042570 0.000013786 0.000447590 5 6 0.000042571 -0.000013768 0.000447616 6 6 0.000254317 0.000018507 0.000024426 7 6 0.002747196 -0.000799211 -0.004216604 8 6 0.002747134 0.000799146 -0.004216513 9 1 0.000012954 -0.000002306 0.000026992 10 1 -0.000018542 -0.000001617 0.000080826 11 1 -0.000018543 0.000001620 0.000080832 12 1 0.000012956 0.000002306 0.000026997 13 1 0.000410827 -0.000046982 -0.000673607 14 1 0.000124040 0.000013191 -0.000121398 15 16 -0.006431360 0.000000110 0.007726845 16 8 -0.000857196 -0.000000015 0.002622446 17 8 -0.000778189 0.000000012 0.000139496 18 1 0.000410818 0.000046976 -0.000673593 19 1 0.000124042 -0.000013195 -0.000121399 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726845 RMS 0.001700700 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 = 0.005332206 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44263 # 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 0.699296 -0.743227 -0.686395 2 6 0 0.699298 0.743226 -0.686396 3 6 0 1.855257 1.415798 -0.072392 4 6 0 2.896448 0.728506 0.436269 5 6 0 2.896446 -0.728513 0.436269 6 6 0 1.855252 -1.415803 -0.072391 7 6 0 -0.325357 -1.478078 -1.163086 8 6 0 -0.325352 1.478080 -1.163088 9 1 0 1.834910 2.506049 -0.064381 10 1 0 3.761124 1.229707 0.869889 11 1 0 3.761120 -1.229718 0.869889 12 1 0 1.834901 -2.506053 -0.064380 13 1 0 -0.365039 -2.555555 -1.066088 14 1 0 -1.141998 1.095929 -1.762369 15 16 0 -1.861281 0.000000 0.457224 16 8 0 -1.381156 0.000013 1.780798 17 8 0 -3.104547 -0.000004 -0.210692 18 1 0 -0.365030 2.555558 -1.066092 19 1 0 -1.142001 -1.095926 -1.762369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524804 1.471595 0.000000 4 C 2.872951 2.467399 1.347288 0.000000 5 C 2.467399 2.872952 2.437392 1.457019 0.000000 6 C 1.471595 2.524804 2.831601 2.437392 1.347288 7 C 1.348018 2.492257 3.784073 4.219831 3.674207 8 C 2.492257 1.348018 2.438965 3.674207 4.219831 9 H 3.497758 2.187249 1.090470 2.130064 3.440916 10 H 3.960970 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960970 3.393960 2.184107 1.089447 12 H 2.187248 3.497758 3.921912 3.440916 2.130064 13 H 2.135769 3.486967 4.657123 4.866152 4.028951 14 H 2.816128 2.161594 3.455701 4.612814 4.946880 15 S 2.901173 2.901175 4.012186 4.813226 4.813225 16 O 3.311756 3.311752 3.989127 4.542726 4.542729 17 O 3.904855 3.904859 5.159775 6.079574 6.079572 18 H 3.486967 2.135769 2.686292 4.028951 4.866152 19 H 2.161594 2.816129 4.260086 4.946881 4.612814 6 7 8 9 10 6 C 0.000000 7 C 2.438965 0.000000 8 C 3.784073 2.956158 0.000000 9 H 3.921912 4.663386 2.632604 0.000000 10 H 3.393960 5.307016 4.570992 2.492431 0.000000 11 H 2.134210 4.570992 5.307016 4.305705 2.459425 12 H 1.090470 2.632604 4.663386 5.012101 4.305705 13 H 2.686292 1.082562 4.034997 5.609191 5.924647 14 H 4.260085 2.766144 1.082630 3.705884 5.566622 15 S 4.012182 2.677532 2.677538 4.496018 5.770087 16 O 3.989133 3.459179 3.459172 4.475263 5.365161 17 O 5.159769 3.288716 3.288725 5.540752 7.058135 18 H 4.657123 4.034997 1.082562 2.417769 4.746688 19 H 3.455701 1.082630 2.766145 4.971858 6.031416 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 4.746688 2.417769 0.000000 14 H 6.031416 4.971858 3.797606 0.000000 15 S 5.770086 4.496013 3.330177 2.577794 0.000000 16 O 5.365165 4.475273 3.958305 3.716485 1.407966 17 O 7.058132 5.540743 3.842844 2.731368 1.411319 18 H 5.924647 5.609191 5.111113 1.794156 3.330185 19 H 5.566622 3.705883 1.794156 2.191855 2.577791 16 17 18 19 16 O 0.000000 17 O 2.633649 0.000000 18 H 3.958296 3.842857 0.000000 19 H 3.716491 2.731361 3.797606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464369 0.6751580 0.6393283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2895931652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468827536503E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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 0.000534569 -0.000088712 -0.000869980 2 6 0.000534553 0.000088675 -0.000869962 3 6 0.000255312 -0.000014965 -0.000011248 4 6 0.000023666 0.000009718 0.000466324 5 6 0.000023667 -0.000009704 0.000466346 6 6 0.000255330 0.000014957 -0.000011233 7 6 0.002475547 -0.000523084 -0.003885436 8 6 0.002475493 0.000523029 -0.003885360 9 1 0.000012645 -0.000002145 0.000021154 10 1 -0.000021791 -0.000001357 0.000084563 11 1 -0.000021792 0.000001360 0.000084568 12 1 0.000012647 0.000002144 0.000021158 13 1 0.000352732 -0.000020769 -0.000600819 14 1 0.000128252 -0.000007121 -0.000143111 15 16 -0.005758412 0.000000085 0.007057845 16 8 -0.001034692 -0.000000009 0.002532159 17 8 -0.000728704 0.000000015 0.000286950 18 1 0.000352724 0.000020765 -0.000600806 19 1 0.000128254 0.000007117 -0.000143112 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057845 RMS 0.001554816 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 = 0.004995435 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68688 # 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 0.701593 -0.743485 -0.689953 2 6 0 0.701595 0.743484 -0.689954 3 6 0 1.856340 1.415750 -0.072477 4 6 0 2.896469 0.728582 0.438155 5 6 0 2.896467 -0.728590 0.438155 6 6 0 1.856335 -1.415754 -0.072476 7 6 0 -0.315967 -1.479663 -1.178017 8 6 0 -0.315962 1.479665 -1.178018 9 1 0 1.835538 2.505985 -0.063521 10 1 0 3.760051 1.229675 0.874020 11 1 0 3.760047 -1.229685 0.874020 12 1 0 1.835530 -2.505989 -0.063519 13 1 0 -0.349833 -2.558185 -1.092735 14 1 0 -1.136603 1.094458 -1.769463 15 16 0 -1.869392 0.000000 0.467318 16 8 0 -1.384505 0.000013 1.788246 17 8 0 -3.106715 -0.000004 -0.209657 18 1 0 -0.349824 2.558187 -1.092738 19 1 0 -1.136606 -1.094454 -1.769464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873515 2.467858 1.347150 0.000000 5 C 2.467858 2.873516 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831504 2.437376 1.347150 7 C 1.347439 2.493195 3.784779 4.219965 3.673671 8 C 2.493195 1.347439 2.438279 3.673671 4.219965 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961507 3.469373 2.134150 1.089425 2.184161 11 H 3.469373 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498186 3.921804 3.440890 2.129886 13 H 2.135619 3.488374 4.658356 4.866718 4.028586 14 H 2.814665 2.160439 3.455531 4.612279 4.945982 15 S 2.915821 2.915823 4.022040 4.821319 4.821318 16 O 3.323562 3.323558 3.996208 4.547560 4.547563 17 O 3.909816 3.909820 5.162857 6.081835 6.081833 18 H 3.488374 2.135619 2.685751 4.028586 4.866718 19 H 2.160439 2.814665 4.258945 4.945982 4.612278 6 7 8 9 10 6 C 0.000000 7 C 2.438279 0.000000 8 C 3.784779 2.959328 0.000000 9 H 3.921804 4.664383 2.631424 0.000000 10 H 3.393860 5.307099 4.570256 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459360 12 H 1.090471 2.631424 4.664383 5.011974 4.305572 13 H 2.685750 1.082419 4.038893 5.610789 5.925130 14 H 4.258945 2.765746 1.082424 3.706248 5.566283 15 S 4.022037 2.703638 2.703643 4.504250 5.776517 16 O 3.996214 3.482805 3.482798 4.480806 5.367899 17 O 5.162852 3.303844 3.303853 5.543213 7.059671 18 H 4.658356 4.038893 1.082419 2.416159 4.745962 19 H 3.455531 1.082425 2.765747 4.970618 6.030492 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745962 2.416158 0.000000 14 H 6.030492 4.970618 3.797206 0.000000 15 S 5.776515 4.504245 3.359633 2.595768 0.000000 16 O 5.367904 4.480816 3.989358 3.730491 1.407112 17 O 7.059667 5.543204 3.863227 2.740837 1.410413 18 H 5.925130 5.610789 5.116373 1.794291 3.359641 19 H 5.566283 3.706247 1.794291 2.188912 2.595766 16 17 18 19 16 O 0.000000 17 O 2.637731 0.000000 18 H 3.989347 3.863240 0.000000 19 H 3.730497 2.740830 3.797206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334246 0.6722852 0.6380869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9801748383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534620884565E-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= 56 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 0.000595080 -0.000068330 -0.000918404 2 6 0.000595065 0.000068298 -0.000918387 3 6 0.000257694 -0.000008927 -0.000049475 4 6 0.000001172 0.000007442 0.000482352 5 6 0.000001173 -0.000007429 0.000482371 6 6 0.000257709 0.000008920 -0.000049463 7 6 0.002215200 -0.000298537 -0.003548502 8 6 0.002215152 0.000298491 -0.003548437 9 1 0.000013016 -0.000001713 0.000014608 10 1 -0.000025225 -0.000001299 0.000087896 11 1 -0.000025226 0.000001301 0.000087901 12 1 0.000013018 0.000001713 0.000014611 13 1 0.000298291 -0.000001495 -0.000529254 14 1 0.000128825 -0.000023812 -0.000156753 15 16 -0.005095300 0.000000067 0.006386972 16 8 -0.001189541 -0.000000006 0.002431071 17 8 -0.000683214 0.000000018 0.000416892 18 1 0.000298284 0.000001491 -0.000529243 19 1 0.000128827 0.000023809 -0.000156754 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386972 RMS 0.001412622 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 = 0.004632451 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93112 # 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 0.704357 -0.743680 -0.694052 2 6 0 0.704360 0.743679 -0.694052 3 6 0 1.857533 1.415728 -0.072749 4 6 0 2.896395 0.728648 0.440297 5 6 0 2.896393 -0.728656 0.440297 6 6 0 1.857528 -1.415733 -0.072748 7 6 0 -0.306774 -1.480554 -1.192966 8 6 0 -0.306769 1.480556 -1.192967 9 1 0 1.836269 2.505942 -0.062933 10 1 0 3.758707 1.229642 0.878734 11 1 0 3.758703 -1.229652 0.878734 12 1 0 1.836261 -2.505947 -0.062931 13 1 0 -0.335767 -2.559869 -1.118472 14 1 0 -1.130523 1.092235 -1.777696 15 16 0 -1.877242 0.000000 0.477329 16 8 0 -1.388659 0.000013 1.796087 17 8 0 -3.108953 -0.000004 -0.208121 18 1 0 -0.335758 2.559871 -1.118474 19 1 0 -1.130526 -1.092231 -1.777697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468196 1.347045 0.000000 5 C 2.468196 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 C 1.346954 2.493696 3.785176 4.220002 3.673306 8 C 2.493696 1.346954 2.437887 3.673306 4.220002 9 H 3.498512 2.187488 1.090465 2.129761 3.440890 10 H 3.961907 3.469705 2.134107 1.089405 2.184203 11 H 3.469705 3.961907 3.393790 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440890 2.129761 13 H 2.135540 3.489330 4.659342 4.867338 4.028642 14 H 2.812766 2.159298 3.455426 4.611698 4.944814 15 S 2.930844 2.930847 4.031801 4.829070 4.829069 16 O 3.336852 3.336849 4.004317 4.553105 4.553108 17 O 3.915421 3.915424 5.166101 6.084044 6.084041 18 H 3.489330 2.135540 2.685727 4.028643 4.867338 19 H 2.159299 2.812767 4.257370 4.944815 4.611698 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785176 2.961110 0.000000 9 H 3.921745 4.664950 2.630781 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569792 5.307093 4.305480 2.459294 12 H 1.090465 2.630781 4.664950 5.011889 4.305480 13 H 2.685727 1.082271 4.041216 5.611982 5.925702 14 H 4.257370 2.764003 1.082253 3.706864 5.565975 15 S 4.031798 2.729157 2.729162 4.512405 5.782480 16 O 4.004323 3.506707 3.506699 4.487293 5.371117 17 O 5.166096 3.318759 3.318767 5.545815 7.061022 18 H 4.659342 4.041216 1.082271 2.415529 4.745840 19 H 3.455426 1.082253 2.764004 4.968817 6.029288 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745840 2.415529 0.000000 14 H 6.029288 4.968816 3.795270 0.000000 15 S 5.782478 4.512400 3.387574 2.614518 0.000000 16 O 5.371122 4.487303 4.019481 3.745866 1.406355 17 O 7.061019 5.545807 3.882294 2.751497 1.409593 18 H 5.925702 5.611982 5.119740 1.794486 3.387580 19 H 5.565975 3.706864 1.794486 2.184466 2.614516 16 17 18 19 16 O 0.000000 17 O 2.641261 0.000000 18 H 4.019470 3.882307 0.000000 19 H 3.745872 2.751491 3.795270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206101 0.6693457 0.6368668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6713884332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594448055421E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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= 56 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 0.000639376 -0.000052703 -0.000954573 2 6 0.000639362 0.000052675 -0.000954559 3 6 0.000261000 -0.000002612 -0.000089714 4 6 -0.000023532 0.000006376 0.000495190 5 6 -0.000023531 -0.000006365 0.000495206 6 6 0.000261014 0.000002606 -0.000089705 7 6 0.001973308 -0.000127826 -0.003217000 8 6 0.001973266 0.000127786 -0.003216947 9 1 0.000014046 -0.000001181 0.000007405 10 1 -0.000028751 -0.000001368 0.000090623 11 1 -0.000028751 0.000001370 0.000090627 12 1 0.000014048 0.000001181 0.000007407 13 1 0.000249769 0.000011394 -0.000461767 14 1 0.000126360 -0.000035862 -0.000163255 15 16 -0.004462974 0.000000048 0.005737001 16 8 -0.001318227 -0.000000002 0.002323064 17 8 -0.000641909 0.000000021 0.000526009 18 1 0.000249763 -0.000011396 -0.000461759 19 1 0.000126363 0.000035859 -0.000163256 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737001 RMS 0.001278157 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 = 0.004245724 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 = 3.17537 # 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 0.707576 -0.743827 -0.698708 2 6 0 0.707578 0.743826 -0.698709 3 6 0 1.858852 1.415738 -0.073252 4 6 0 2.896200 0.728706 0.442713 5 6 0 2.896197 -0.728714 0.442714 6 6 0 1.858847 -1.415742 -0.073251 7 6 0 -0.297782 -1.480850 -1.207858 8 6 0 -0.297778 1.480852 -1.207859 9 1 0 1.837151 2.505926 -0.062713 10 1 0 3.757051 1.229606 0.884077 11 1 0 3.757047 -1.229616 0.884077 12 1 0 1.837143 -2.505931 -0.062710 13 1 0 -0.322822 -2.560746 -1.143162 14 1 0 -1.123869 1.089369 -1.786897 15 16 0 -1.884782 0.000000 0.487209 16 8 0 -1.393653 0.000013 1.804319 17 8 0 -3.111269 -0.000003 -0.206070 18 1 0 -0.322814 2.560747 -1.143164 19 1 0 -1.123871 -1.089365 -1.786897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437413 1.457420 0.000000 6 C 1.472444 2.525936 2.831480 2.437412 1.346968 7 C 1.346544 2.493826 3.785317 4.219958 3.673092 8 C 2.493826 1.346544 2.437750 3.673092 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440920 2.129683 13 H 2.135522 3.489908 4.660132 4.868018 4.029073 14 H 2.810507 2.158183 3.455390 4.611094 4.943432 15 S 2.946184 2.946186 4.041439 4.836401 4.836400 16 O 3.351657 3.351653 4.013520 4.559364 4.559367 17 O 3.921676 3.921679 5.169532 6.086182 6.086180 18 H 3.489908 2.135522 2.686155 4.029073 4.868018 19 H 2.158183 2.810508 4.255439 4.943432 4.611094 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961702 0.000000 9 H 3.921743 4.665156 2.630600 0.000000 10 H 3.393747 5.307018 4.569569 2.492272 0.000000 11 H 2.134077 4.569568 5.307018 4.305425 2.459221 12 H 1.090455 2.630600 4.665156 5.011857 4.305425 13 H 2.686154 1.082122 4.042193 5.612844 5.926367 14 H 4.255439 2.761110 1.082114 3.707706 5.565712 15 S 4.041436 2.754040 2.754044 4.520494 5.787894 16 O 4.013526 3.530878 3.530870 4.494831 5.374802 17 O 5.169527 3.333495 3.333503 5.548612 7.062165 18 H 4.660132 4.042193 1.082122 2.415746 4.746256 19 H 3.455390 1.082114 2.761111 4.966547 6.027863 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746256 2.415746 0.000000 14 H 6.027863 4.966547 3.792019 0.000000 15 S 5.787892 4.520489 3.413978 2.633870 0.000000 16 O 5.374807 4.494841 4.048679 3.762487 1.405698 17 O 7.062162 5.548603 3.900125 2.763242 1.408867 18 H 5.926367 5.612844 5.121493 1.794724 3.413984 19 H 5.565711 3.707706 1.794724 2.178734 2.633868 16 17 18 19 16 O 0.000000 17 O 2.644214 0.000000 18 H 4.048668 3.900137 0.000000 19 H 3.762494 2.763236 3.792019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079707 0.6663520 0.6356639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3629568669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648759253215E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-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= 56 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 0.000666759 -0.000040818 -0.000976491 2 6 0.000666746 0.000040794 -0.000976477 3 6 0.000264591 0.000002429 -0.000130474 4 6 -0.000048972 0.000006099 0.000504022 5 6 -0.000048971 -0.000006090 0.000504035 6 6 0.000264603 -0.000002435 -0.000130466 7 6 0.001754163 -0.000008204 -0.002899494 8 6 0.001754129 0.000008171 -0.002899452 9 1 0.000015621 -0.000000676 -0.000000219 10 1 -0.000032233 -0.000001505 0.000092513 11 1 -0.000032233 0.000001506 0.000092516 12 1 0.000015622 0.000000676 -0.000000217 13 1 0.000208329 0.000018913 -0.000400142 14 1 0.000121595 -0.000042986 -0.000163862 15 16 -0.003876498 0.000000033 0.005124839 16 8 -0.001418960 0.000000002 0.002210860 17 8 -0.000604212 0.000000022 0.000612510 18 1 0.000208324 -0.000018916 -0.000400135 19 1 0.000121598 0.000042983 -0.000163864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124839 RMS 0.001153954 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 = 0.003855052 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41961 # 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 0.711219 -0.743936 -0.703919 2 6 0 0.711222 0.743935 -0.703920 3 6 0 1.860312 1.415776 -0.074028 4 6 0 2.895860 0.728759 0.445415 5 6 0 2.895857 -0.728766 0.445415 6 6 0 1.860307 -1.415781 -0.074027 7 6 0 -0.288990 -1.480673 -1.222618 8 6 0 -0.288985 1.480675 -1.222619 9 1 0 1.838233 2.505938 -0.062957 10 1 0 3.755050 1.229565 0.890073 11 1 0 3.755046 -1.229575 0.890074 12 1 0 1.838225 -2.505943 -0.062955 13 1 0 -0.310915 -2.560979 -1.166714 14 1 0 -1.116756 1.086025 -1.796880 15 16 0 -1.891972 0.000000 0.496915 16 8 0 -1.399504 0.000013 1.812930 17 8 0 -3.113667 -0.000003 -0.203507 18 1 0 -0.310907 2.560981 -1.166716 19 1 0 -1.116758 -1.086022 -1.796880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785258 4.219857 3.673003 8 C 2.493662 1.346198 2.437816 3.673003 4.219857 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.135553 3.490186 4.660769 4.868751 4.029808 14 H 2.807991 2.157102 3.455414 4.610489 4.941905 15 S 2.961764 2.961766 4.050929 4.843250 4.843249 16 O 3.367958 3.367954 4.023853 4.566324 4.566327 17 O 3.928562 3.928566 5.173167 6.088235 6.088232 18 H 3.490186 2.135553 2.686941 4.029808 4.868751 19 H 2.157102 2.807991 4.253253 4.941905 4.610489 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961348 0.000000 9 H 3.921797 4.665079 2.630786 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305403 2.459140 12 H 1.090442 2.630786 4.665079 5.011881 4.305403 13 H 2.686940 1.081974 4.042100 5.613445 5.927113 14 H 4.253253 2.757338 1.082002 3.708719 5.565502 15 S 4.050926 2.778262 2.778265 4.528533 5.792690 16 O 4.023860 3.555309 3.555302 4.503505 5.378930 17 O 5.173162 3.348099 3.348107 5.551649 7.063075 18 H 4.660769 4.042100 1.081974 2.416633 4.747110 19 H 3.455413 1.082002 2.757339 4.963934 6.026291 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747110 2.416633 0.000000 14 H 6.026290 4.963934 3.787761 0.000000 15 S 5.792688 4.528528 3.438898 2.653659 0.000000 16 O 5.378935 4.503515 4.077007 3.780225 1.405141 17 O 7.063071 5.551640 3.916859 2.775959 1.408236 18 H 5.927113 5.613445 5.121960 1.794991 3.438903 19 H 5.565502 3.708719 1.794991 2.172048 2.653657 16 17 18 19 16 O 0.000000 17 O 2.646577 0.000000 18 H 4.076995 3.916870 0.000000 19 H 3.780231 2.775953 3.787761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954826 0.6633182 0.6344737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0545970983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698055759295E-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=2.47D-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= 56 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 0.000678097 -0.000031806 -0.000983626 2 6 0.000678086 0.000031786 -0.000983616 3 6 0.000267740 0.000005417 -0.000169553 4 6 -0.000073673 0.000006323 0.000507885 5 6 -0.000073672 -0.000006316 0.000507896 6 6 0.000267751 -0.000005421 -0.000169548 7 6 0.001559585 0.000067004 -0.002602154 8 6 0.001559555 -0.000067033 -0.002602119 9 1 0.000017544 -0.000000281 -0.000007864 10 1 -0.000035505 -0.000001666 0.000093347 11 1 -0.000035505 0.000001668 0.000093349 12 1 0.000017545 0.000000281 -0.000007862 13 1 0.000174156 0.000022279 -0.000345256 14 1 0.000115233 -0.000045593 -0.000160013 15 16 -0.003345682 0.000000022 0.004562029 16 8 -0.001491511 0.000000004 0.002096432 17 8 -0.000569133 0.000000023 0.000675938 18 1 0.000174152 -0.000022281 -0.000345251 19 1 0.000115234 0.000045591 -0.000160014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562029 RMS 0.001041330 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 = 0.003483991 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66386 # 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 0.715243 -0.744016 -0.709660 2 6 0 0.715246 0.744014 -0.709661 3 6 0 1.861918 1.415838 -0.075109 4 6 0 2.895357 0.728806 0.448400 5 6 0 2.895355 -0.728813 0.448401 6 6 0 1.861914 -1.415843 -0.075108 7 6 0 -0.280386 -1.480155 -1.237179 8 6 0 -0.280382 1.480156 -1.237180 9 1 0 1.839558 2.505975 -0.063749 10 1 0 3.752682 1.229522 0.896717 11 1 0 3.752678 -1.229531 0.896718 12 1 0 1.839550 -2.505980 -0.063747 13 1 0 -0.299914 -2.560739 -1.189081 14 1 0 -1.109298 1.082398 -1.807461 15 16 0 -1.898786 0.000000 0.506417 16 8 0 -1.406203 0.000013 1.821901 17 8 0 -3.116146 -0.000003 -0.200451 18 1 0 -0.299906 2.560740 -1.189083 19 1 0 -1.109301 -1.082395 -1.807461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437536 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437536 1.346875 7 C 1.345903 2.493289 3.785056 4.219719 3.673013 8 C 2.493289 1.345903 2.438031 3.673013 4.219720 9 H 3.499104 2.187644 1.090426 2.129633 3.441055 10 H 3.962490 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962491 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921898 3.441055 2.129633 13 H 2.135620 3.490242 4.661289 4.869518 4.030762 14 H 2.805335 2.156068 3.455481 4.609902 4.940308 15 S 2.977508 2.977509 4.060254 4.849570 4.849569 16 O 3.385692 3.385688 4.035322 4.573955 4.573958 17 O 3.936037 3.936041 5.177010 6.090184 6.090182 18 H 3.490241 2.135620 2.687978 4.030762 4.869518 19 H 2.156068 2.805336 4.250924 4.940308 4.609902 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960311 0.000000 9 H 3.921898 4.664798 2.631233 0.000000 10 H 3.393729 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631233 4.664798 5.011955 4.305408 13 H 2.687978 1.081830 4.041228 5.613849 5.927914 14 H 4.250924 2.752998 1.081912 3.709832 5.565346 15 S 4.060251 2.801822 2.801825 4.536542 5.796822 16 O 4.035328 3.579990 3.579982 4.513368 5.383470 17 O 5.177006 3.362616 3.362623 5.554963 7.063732 18 H 4.661289 4.041229 1.081830 2.417992 4.748281 19 H 3.455481 1.081912 2.752998 4.961119 6.024651 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748281 2.417992 0.000000 14 H 6.024651 4.961119 3.782849 0.000000 15 S 5.796821 4.536538 3.462440 2.673744 0.000000 16 O 5.383475 4.513378 4.104550 3.798944 1.404683 17 O 7.063729 5.554955 3.932673 2.789536 1.407703 18 H 5.927914 5.613849 5.121479 1.795272 3.462445 19 H 5.565346 3.709832 1.795272 2.164794 2.673743 16 17 18 19 16 O 0.000000 17 O 2.648360 0.000000 18 H 4.104539 3.932684 0.000000 19 H 3.798951 2.789531 3.782849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831242 0.6602587 0.6332914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7460767307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742845536382E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 0.000675501 -0.000024954 -0.000976717 2 6 0.000675492 0.000024936 -0.000976709 3 6 0.000269742 0.000006243 -0.000204505 4 6 -0.000096266 0.000006881 0.000505909 5 6 -0.000096264 -0.000006875 0.000505917 6 6 0.000269751 -0.000006248 -0.000204501 7 6 0.001389376 0.000106910 -0.002328994 8 6 0.001389350 -0.000106934 -0.002328965 9 1 0.000019571 -0.000000040 -0.000015037 10 1 -0.000038395 -0.000001828 0.000092976 11 1 -0.000038395 0.000001830 0.000092978 12 1 0.000019572 0.000000040 -0.000015037 13 1 0.000146710 0.000022699 -0.000297311 14 1 0.000107920 -0.000044584 -0.000153144 15 16 -0.002875776 0.000000014 0.004055339 16 8 -0.001536975 0.000000005 0.001981288 17 8 -0.000535540 0.000000023 0.000716966 18 1 0.000146706 -0.000022701 -0.000297307 19 1 0.000107922 0.000044582 -0.000153145 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055339 RMS 0.000940645 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 = 0.003157549 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 = 3.90812 # 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 0.719596 -0.744074 -0.715889 2 6 0 0.719598 0.744073 -0.715889 3 6 0 1.863673 1.415915 -0.076512 4 6 0 2.894683 0.728849 0.451653 5 6 0 2.894681 -0.728856 0.451653 6 6 0 1.863669 -1.415920 -0.076511 7 6 0 -0.271955 -1.479422 -1.251489 8 6 0 -0.271951 1.479424 -1.251490 9 1 0 1.841157 2.506032 -0.065140 10 1 0 3.749941 1.229477 0.903974 11 1 0 3.749938 -1.229487 0.903975 12 1 0 1.841149 -2.506037 -0.065138 13 1 0 -0.289667 -2.560184 -1.210258 14 1 0 -1.101596 1.078681 -1.818475 15 16 0 -1.905215 0.000000 0.515697 16 8 0 -1.413720 0.000013 1.831201 17 8 0 -3.118698 -0.000003 -0.196941 18 1 0 -0.289659 2.560185 -1.210259 19 1 0 -1.101599 -1.078678 -1.818476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 2.437617 1.346848 7 C 1.345651 2.492785 3.784766 4.219568 3.673095 8 C 2.492785 1.345651 2.438338 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.135712 3.490147 4.661718 4.870294 4.031846 14 H 2.802655 2.155089 3.455573 4.609351 4.938715 15 S 2.993340 2.993342 4.069404 4.855343 4.855341 16 O 3.404757 3.404753 4.047895 4.582215 4.582218 17 O 3.944040 3.944043 5.181057 6.092016 6.092014 18 H 3.490147 2.135712 2.689159 4.031846 4.870294 19 H 2.155089 2.802655 4.248561 4.938715 4.609351 6 7 8 9 10 6 C 0.000000 7 C 2.438338 0.000000 8 C 3.784766 2.958846 0.000000 9 H 3.922033 4.664388 2.631839 0.000000 10 H 3.393744 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306581 4.305430 2.458964 12 H 1.090409 2.631839 4.664388 5.012069 4.305430 13 H 2.689159 1.081692 4.039856 5.614112 5.928738 14 H 4.248560 2.748394 1.081841 3.710972 5.565239 15 S 4.069401 2.824744 2.824747 4.544544 5.800273 16 O 4.047901 3.604904 3.604896 4.524430 5.388389 17 O 5.181052 3.377085 3.377091 5.558574 7.064124 18 H 4.661718 4.039856 1.081692 2.419630 4.749646 19 H 3.455573 1.081841 2.748394 4.958240 6.023018 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749646 2.419630 0.000000 14 H 6.023018 4.958240 3.777630 0.000000 15 S 5.800272 4.544540 3.484747 2.694015 0.000000 16 O 5.388393 4.524440 4.131413 3.818518 1.404322 17 O 7.064121 5.558567 3.947753 2.803860 1.407264 18 H 5.928738 5.614111 5.120368 1.795556 3.484751 19 H 5.565239 3.710972 1.795556 2.157359 2.694013 16 17 18 19 16 O 0.000000 17 O 2.649587 0.000000 18 H 4.131401 3.947764 0.000000 19 H 3.818525 2.803855 3.777631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708791 0.6571866 0.6321123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4372716210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783614943697E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 0.000661762 -0.000019716 -0.000957384 2 6 0.000661755 0.000019701 -0.000957379 3 6 0.000269995 0.000005274 -0.000233166 4 6 -0.000115602 0.000007658 0.000497547 5 6 -0.000115599 -0.000007653 0.000497553 6 6 0.000270003 -0.000005278 -0.000233163 7 6 0.001241955 0.000121367 -0.002082157 8 6 0.001241932 -0.000121387 -0.002082134 9 1 0.000021454 0.000000033 -0.000021270 10 1 -0.000040746 -0.000001978 0.000091343 11 1 -0.000040747 0.000001979 0.000091344 12 1 0.000021455 -0.000000034 -0.000021269 13 1 0.000125020 0.000021243 -0.000256056 14 1 0.000100226 -0.000041106 -0.000144531 15 16 -0.002468216 0.000000007 0.003607456 16 8 -0.001557480 0.000000007 0.001866697 17 8 -0.000502411 0.000000023 0.000737152 18 1 0.000125017 -0.000021245 -0.000256052 19 1 0.000100227 0.000041104 -0.000144532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607456 RMS 0.000851558 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 = 0.002901924 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 = 4.15238 # 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 0.724223 -0.744117 -0.722549 2 6 0 0.724225 0.744116 -0.722550 3 6 0 1.865570 1.415999 -0.078237 4 6 0 2.893838 0.728887 0.455144 5 6 0 2.893835 -0.728894 0.455144 6 6 0 1.865566 -1.416004 -0.078236 7 6 0 -0.263676 -1.478584 -1.265513 8 6 0 -0.263672 1.478584 -1.265514 9 1 0 1.843043 2.506103 -0.067143 10 1 0 3.746839 1.229434 0.911778 11 1 0 3.746835 -1.229443 0.911779 12 1 0 1.843035 -2.506107 -0.067141 13 1 0 -0.280020 -2.559449 -1.230278 14 1 0 -1.093731 1.075038 -1.829787 15 16 0 -1.911269 0.000000 0.524751 16 8 0 -1.422004 0.000013 1.840797 17 8 0 -3.121309 -0.000003 -0.193032 18 1 0 -0.280013 2.559450 -1.230279 19 1 0 -1.093734 -1.075035 -1.829788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468687 2.874706 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832002 2.437702 1.346830 7 C 1.345435 2.492218 3.784432 4.219417 3.673225 8 C 2.492218 1.345435 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.135819 3.489962 4.662075 4.871055 4.032981 14 H 2.800046 2.154170 3.455669 4.608843 4.937183 15 S 3.009201 3.009202 4.078378 4.860573 4.860572 16 O 3.425021 3.425017 4.061509 4.591055 4.591058 17 O 3.952494 3.952497 5.185287 6.093718 6.093716 18 H 3.489962 2.135819 2.690392 4.032981 4.871055 19 H 2.154170 2.800046 4.246252 4.937183 4.608843 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957168 0.000000 9 H 3.922187 4.663913 2.632515 0.000000 10 H 3.393767 5.306429 4.570216 2.492511 0.000000 11 H 2.134036 4.570216 5.306429 4.305464 2.458877 12 H 1.090393 2.632515 4.663913 5.012210 4.305464 13 H 2.690392 1.081563 4.038220 5.614276 5.929556 14 H 4.246252 2.743789 1.081782 3.712075 5.565172 15 S 4.078375 2.847072 2.847075 4.552554 5.803058 16 O 4.061515 3.630033 3.630024 4.536657 5.393653 17 O 5.185283 3.391531 3.391537 5.562482 7.064246 18 H 4.662075 4.038220 1.081563 2.421383 4.751093 19 H 3.455669 1.081782 2.743789 4.955413 6.021454 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751093 2.421383 0.000000 14 H 6.021454 4.955413 3.772404 0.000000 15 S 5.803057 4.552550 3.505978 2.714392 0.000000 16 O 5.393657 4.536667 4.157701 3.838832 1.404050 17 O 7.064243 5.562474 3.962268 2.818821 1.406915 18 H 5.929556 5.614276 5.118899 1.795836 3.505983 19 H 5.565172 3.712075 1.795836 2.150072 2.714391 16 17 18 19 16 O 0.000000 17 O 2.650301 0.000000 18 H 4.157689 3.962278 0.000000 19 H 3.838839 2.818816 3.772404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587386 0.6541133 0.6309321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1281981072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820811998358E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 0.000639814 -0.000015698 -0.000927725 2 6 0.000639807 0.000015684 -0.000927719 3 6 0.000268069 0.000003095 -0.000254075 4 6 -0.000130848 0.000008568 0.000482739 5 6 -0.000130846 -0.000008563 0.000482744 6 6 0.000268076 -0.000003099 -0.000254074 7 6 0.001114987 0.000119489 -0.001862216 8 6 0.001114968 -0.000119507 -0.001862198 9 1 0.000022986 -0.000000048 -0.000026210 10 1 -0.000042433 -0.000002110 0.000088492 11 1 -0.000042433 0.000002111 0.000088493 12 1 0.000022987 0.000000048 -0.000026210 13 1 0.000107975 0.000018786 -0.000220979 14 1 0.000092601 -0.000036269 -0.000135190 15 16 -0.002121433 0.000000002 0.003217768 16 8 -0.001555873 0.000000009 0.001753820 17 8 -0.000468980 0.000000022 0.000738709 18 1 0.000107972 -0.000018787 -0.000220977 19 1 0.000092602 0.000036267 -0.000135191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217768 RMS 0.000773247 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 = 0.002746382 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39665 # 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 0.729073 -0.744149 -0.729578 2 6 0 0.729075 0.744147 -0.729578 3 6 0 1.867598 1.416083 -0.080264 4 6 0 2.892830 0.728921 0.458831 5 6 0 2.892828 -0.728928 0.458832 6 6 0 1.867594 -1.416088 -0.080263 7 6 0 -0.255529 -1.477721 -1.279236 8 6 0 -0.255525 1.477722 -1.279237 9 1 0 1.845207 2.506181 -0.069728 10 1 0 3.743403 1.229393 0.920040 11 1 0 3.743399 -1.229402 0.920041 12 1 0 1.845200 -2.506186 -0.069725 13 1 0 -0.270836 -2.558639 -1.249208 14 1 0 -1.085761 1.071590 -1.841298 15 16 0 -1.916972 0.000000 0.533593 16 8 0 -1.430991 0.000013 1.850651 17 8 0 -3.123958 -0.000003 -0.188792 18 1 0 -0.270829 2.558640 -1.249209 19 1 0 -1.085763 -1.071587 -1.841298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874734 2.468681 1.346818 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832171 2.437785 1.346818 7 C 1.345248 2.491640 3.784086 4.219279 3.673381 8 C 2.491640 1.345248 2.439055 3.673381 4.219279 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.135932 3.489733 4.662376 4.871779 4.034106 14 H 2.797579 2.153315 3.455755 4.608384 4.935750 15 S 3.025047 3.025049 4.087185 4.865297 4.865296 16 O 3.446336 3.446332 4.076074 4.600424 4.600427 17 O 3.961319 3.961322 5.189673 6.095284 6.095282 18 H 3.489733 2.135932 2.691605 4.034106 4.871779 19 H 2.153315 2.797579 4.244065 4.935750 4.608384 6 7 8 9 10 6 C 0.000000 7 C 2.439054 0.000000 8 C 3.784086 2.955443 0.000000 9 H 3.922347 4.663419 2.633195 0.000000 10 H 3.393794 5.306293 4.570548 2.492584 0.000000 11 H 2.134035 4.570548 5.306293 4.305503 2.458795 12 H 1.090378 2.633195 4.663419 5.012367 4.305503 13 H 2.691605 1.081443 4.036501 5.614376 5.930341 14 H 4.244065 2.739376 1.081733 3.713096 5.565133 15 S 4.087183 2.868868 2.868870 4.560585 5.805221 16 O 4.076080 3.655353 3.655344 4.549968 5.399237 17 O 5.189669 3.405966 3.405972 5.566663 7.064104 18 H 4.662376 4.036501 1.081443 2.423126 4.752536 19 H 3.455755 1.081733 2.739376 4.952724 6.019995 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752536 2.423126 0.000000 14 H 6.019995 4.952724 3.767391 0.000000 15 S 5.805220 4.560580 3.526298 2.734835 0.000000 16 O 5.399241 4.549978 4.183514 3.859786 1.403859 17 O 7.064101 5.566655 3.976356 2.834313 1.406647 18 H 5.930341 5.614376 5.117279 1.796107 3.526302 19 H 5.565133 3.713096 1.796107 2.143177 2.734834 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 4.183501 3.976365 0.000000 19 H 3.859793 2.834309 3.767391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467008 0.6510469 0.6297474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8189989306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854837697494E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 0.000612313 -0.000012619 -0.000889993 2 6 0.000612307 0.000012607 -0.000889988 3 6 0.000263729 0.000000318 -0.000266702 4 6 -0.000141529 0.000009505 0.000461954 5 6 -0.000141527 -0.000009502 0.000461957 6 6 0.000263736 -0.000000321 -0.000266701 7 6 0.001005888 0.000108651 -0.001668478 8 6 0.001005871 -0.000108668 -0.001668462 9 1 0.000024027 -0.000000249 -0.000029680 10 1 -0.000043380 -0.000002218 0.000084563 11 1 -0.000043380 0.000002219 0.000084564 12 1 0.000024028 0.000000249 -0.000029679 13 1 0.000094525 0.000015971 -0.000191441 14 1 0.000085375 -0.000030984 -0.000125842 15 16 -0.001831583 -0.000000005 0.002883159 16 8 -0.001535450 0.000000011 0.001643784 17 8 -0.000434851 0.000000024 0.000724269 18 1 0.000094523 -0.000015972 -0.000191439 19 1 0.000085376 0.000030983 -0.000125843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883159 RMS 0.000704609 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 = 0.002713002 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64093 # 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 0.734098 -0.744173 -0.736905 2 6 0 0.734100 0.744171 -0.736906 3 6 0 1.869740 1.416163 -0.082560 4 6 0 2.891680 0.728950 0.462663 5 6 0 2.891678 -0.728958 0.462664 6 6 0 1.869735 -1.416168 -0.082558 7 6 0 -0.247490 -1.476890 -1.292662 8 6 0 -0.247486 1.476891 -1.292662 9 1 0 1.847627 2.506261 -0.072828 10 1 0 3.739676 1.229356 0.928653 11 1 0 3.739672 -1.229366 0.928654 12 1 0 1.847619 -2.506266 -0.072825 13 1 0 -0.262001 -2.557824 -1.267141 14 1 0 -1.077717 1.068411 -1.852944 15 16 0 -1.922364 0.000000 0.542247 16 8 0 -1.440603 0.000013 1.860726 17 8 0 -3.126619 -0.000003 -0.184300 18 1 0 -0.261994 2.557825 -1.267142 19 1 0 -1.077719 -1.068408 -1.852944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 C 1.345086 2.491084 3.783751 4.219157 3.673547 8 C 2.491084 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.136046 3.489490 4.662631 4.872454 4.035178 14 H 2.795295 2.152523 3.455820 4.607969 4.934437 15 S 3.040858 3.040860 4.095846 4.869571 4.869570 16 O 3.468548 3.468544 4.091480 4.610272 4.610274 17 O 3.970429 3.970431 5.194178 6.096709 6.096707 18 H 3.489490 2.136046 2.692752 4.035179 4.872454 19 H 2.152523 2.795295 4.242036 4.934437 4.607969 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783751 2.953781 0.000000 9 H 3.922504 4.662940 2.633837 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306176 4.305544 2.458722 12 H 1.090366 2.633837 4.662940 5.012527 4.305544 13 H 2.692752 1.081333 4.034822 5.614435 5.931076 14 H 4.242036 2.735279 1.081690 3.714009 5.565111 15 S 4.095844 2.890208 2.890210 4.568643 5.806834 16 O 4.091487 3.680845 3.680836 4.564249 5.405121 17 O 5.194173 3.420387 3.420393 5.571078 7.063710 18 H 4.662631 4.034822 1.081333 2.424777 4.753915 19 H 3.455820 1.081690 2.735279 4.950225 6.018663 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753915 2.424777 0.000000 14 H 6.018663 4.950225 3.762730 0.000000 15 S 5.806833 4.568639 3.545865 2.755335 0.000000 16 O 5.405125 4.564259 4.208941 3.881302 1.403738 17 O 7.063707 5.571071 3.990117 2.850242 1.406450 18 H 5.931076 5.614435 5.115650 1.796364 3.545869 19 H 5.565111 3.714009 1.796364 2.136819 2.755334 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 4.208928 3.990126 0.000000 19 H 3.881308 2.850238 3.762730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347689 0.6479930 0.6285552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5098920055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886043549997E-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 0.000581419 -0.000010286 -0.000846417 2 6 0.000581413 0.000010276 -0.000846412 3 6 0.000256976 -0.000002555 -0.000271382 4 6 -0.000147561 0.000010383 0.000436108 5 6 -0.000147560 -0.000010379 0.000436111 6 6 0.000256983 0.000002552 -0.000271383 7 6 0.000912165 0.000094121 -0.001499293 8 6 0.000912151 -0.000094135 -0.001499280 9 1 0.000024517 -0.000000520 -0.000031680 10 1 -0.000043567 -0.000002302 0.000079760 11 1 -0.000043567 0.000002303 0.000079760 12 1 0.000024517 0.000000520 -0.000031679 13 1 0.000083797 0.000013222 -0.000166746 14 1 0.000078758 -0.000025876 -0.000116944 15 16 -0.001593280 -0.000000010 0.002598777 16 8 -0.001499754 0.000000012 0.001537648 17 8 -0.000399960 0.000000024 0.000696741 18 1 0.000083795 -0.000013223 -0.000166744 19 1 0.000078759 0.000025875 -0.000116945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598777 RMS 0.000644440 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 = 0.002804515 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88521 # 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 0.739260 -0.744191 -0.744464 2 6 0 0.739262 0.744189 -0.744464 3 6 0 1.871976 1.416236 -0.085079 4 6 0 2.890411 0.728976 0.466585 5 6 0 2.890408 -0.728984 0.466586 6 6 0 1.871971 -1.416241 -0.085077 7 6 0 -0.239536 -1.476123 -1.305809 8 6 0 -0.239532 1.476123 -1.305809 9 1 0 1.850264 2.506340 -0.076353 10 1 0 3.735710 1.229323 0.937502 11 1 0 3.735706 -1.229333 0.937503 12 1 0 1.850257 -2.506344 -0.076351 13 1 0 -0.253421 -2.557049 -1.284187 14 1 0 -1.069613 1.065531 -1.864693 15 16 0 -1.927496 0.000000 0.550751 16 8 0 -1.450763 0.000013 1.870987 17 8 0 -3.129266 -0.000003 -0.179637 18 1 0 -0.253415 2.557050 -1.284188 19 1 0 -1.069615 -1.065528 -1.864694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490570 3.783438 4.219053 3.673711 8 C 2.490570 1.344943 2.439720 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470312 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.136158 3.489254 4.662850 4.873074 4.036174 14 H 2.793211 2.151790 3.455860 4.607593 4.933246 15 S 3.056630 3.056632 4.104387 4.873471 4.873470 16 O 3.491508 3.491503 4.107612 4.620554 4.620557 17 O 3.979740 3.979743 5.198759 6.097993 6.097991 18 H 3.489254 2.136158 2.693808 4.036174 4.873074 19 H 2.151790 2.793211 4.240182 4.933246 4.607593 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783438 2.952246 0.000000 9 H 3.922650 4.662492 2.634418 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662492 5.012684 4.305583 13 H 2.693808 1.081232 4.033254 5.614469 5.931753 14 H 4.240182 2.731553 1.081652 3.714805 5.565093 15 S 4.104384 2.911179 2.911181 4.576732 5.807987 16 O 4.107618 3.706492 3.706483 4.579366 5.411294 17 O 5.198754 3.434783 3.434788 5.575674 7.063083 18 H 4.662850 4.033254 1.081232 2.426294 4.755195 19 H 3.455860 1.081652 2.731553 4.947939 6.017458 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755195 2.426294 0.000000 14 H 6.017458 4.947939 3.758489 0.000000 15 S 5.807986 4.576728 3.564832 2.775912 0.000000 16 O 5.411298 4.579376 4.234067 3.903320 1.403674 17 O 7.063080 5.575667 4.003623 2.866521 1.406313 18 H 5.931753 5.614469 5.114099 1.796606 3.564836 19 H 5.565093 3.714805 1.796606 2.131059 2.775911 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 4.234054 4.003632 0.000000 19 H 3.903327 2.866517 3.758489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229483 0.6449537 0.6273525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2011071718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914734141872E-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=2.52D-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 0.000548807 -0.000008547 -0.000799061 2 6 0.000548802 0.000008538 -0.000799056 3 6 0.000248005 -0.000005181 -0.000269144 4 6 -0.000149196 0.000011103 0.000406427 5 6 -0.000149195 -0.000011100 0.000406428 6 6 0.000248011 0.000005178 -0.000269144 7 6 0.000831559 0.000079163 -0.001352395 8 6 0.000831547 -0.000079176 -0.001352385 9 1 0.000024462 -0.000000809 -0.000032356 10 1 -0.000043030 -0.000002357 0.000074326 11 1 -0.000043030 0.000002358 0.000074327 12 1 0.000024463 0.000000809 -0.000032356 13 1 0.000075119 0.000010767 -0.000146197 14 1 0.000072846 -0.000021297 -0.000108741 15 16 -0.001400191 -0.000000013 0.002358757 16 8 -0.001452376 0.000000013 0.001436380 17 8 -0.000364566 0.000000024 0.000659126 18 1 0.000075117 -0.000010768 -0.000146195 19 1 0.000072847 0.000021295 -0.000108741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358757 RMS 0.000591574 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 = 0.002996452 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12951 # 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 0.744523 -0.744205 -0.752190 2 6 0 0.744525 0.744203 -0.752191 3 6 0 1.874285 1.416300 -0.087772 4 6 0 2.889052 0.728999 0.470541 5 6 0 2.889050 -0.729006 0.470542 6 6 0 1.874281 -1.416305 -0.087771 7 6 0 -0.231643 -1.475433 -1.318707 8 6 0 -0.231640 1.475433 -1.318707 9 1 0 1.853075 2.506413 -0.080200 10 1 0 3.731564 1.229295 0.946472 11 1 0 3.731560 -1.229304 0.946473 12 1 0 1.853067 -2.506417 -0.080197 13 1 0 -0.245025 -2.556335 -1.300468 14 1 0 -1.061447 1.062950 -1.876537 15 16 0 -1.932425 0.000000 0.559145 16 8 0 -1.461394 0.000013 1.881407 17 8 0 -3.131868 -0.000002 -0.174885 18 1 0 -0.245018 2.556336 -1.300468 19 1 0 -1.061449 -1.062948 -1.876538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470327 2.134038 1.089326 2.184327 11 H 3.470327 3.962647 3.393870 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.136265 3.489035 4.663040 4.873636 4.037082 14 H 2.791324 2.151113 3.455873 4.607249 4.932171 15 S 3.072376 3.072377 4.112840 4.877082 4.877081 16 O 3.515076 3.515072 4.124353 4.631236 4.631239 17 O 3.989176 3.989179 5.203372 6.099139 6.099138 18 H 3.489035 2.136265 2.694765 4.037082 4.873636 19 H 2.151113 2.791324 4.238501 4.932171 4.607249 6 7 8 9 10 6 C 0.000000 7 C 2.440003 0.000000 8 C 3.783154 2.950866 0.000000 9 H 3.922783 4.662086 2.634930 0.000000 10 H 3.393870 5.305996 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662086 5.012830 4.305618 13 H 2.694765 1.081139 4.031832 5.614489 5.932368 14 H 4.238501 2.728211 1.081617 3.715487 5.565070 15 S 4.112837 2.931875 2.931877 4.584853 5.808783 16 O 4.124360 3.732286 3.732277 4.595176 5.417753 17 O 5.203367 3.449135 3.449140 5.580389 7.062246 18 H 4.663039 4.031832 1.081139 2.427661 4.756362 19 H 3.455873 1.081617 2.728211 4.945868 6.016372 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756362 2.427661 0.000000 14 H 6.016372 4.945868 3.754681 0.000000 15 S 5.808781 4.584849 3.583341 2.796608 0.000000 16 O 5.417757 4.595186 4.258966 3.925804 1.403655 17 O 7.062243 5.580382 4.016919 2.883077 1.406223 18 H 5.932368 5.614489 5.112671 1.796834 3.583344 19 H 5.565070 3.715487 1.796834 2.125898 2.796607 16 17 18 19 16 O 0.000000 17 O 2.649306 0.000000 18 H 4.258953 4.016927 0.000000 19 H 3.925811 2.883074 3.754681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112446 0.6419289 0.6261369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8928369849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941173254171E-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 0.000515723 -0.000007285 -0.000749788 2 6 0.000515719 0.000007276 -0.000749785 3 6 0.000237187 -0.000007368 -0.000261409 4 6 -0.000146946 0.000011596 0.000374267 5 6 -0.000146945 -0.000011593 0.000374268 6 6 0.000237193 0.000007365 -0.000261410 7 6 0.000762094 0.000065494 -0.001225209 8 6 0.000762083 -0.000065506 -0.001225199 9 1 0.000023926 -0.000001074 -0.000031944 10 1 -0.000041854 -0.000002380 0.000068517 11 1 -0.000041854 0.000002381 0.000068517 12 1 0.000023927 0.000001074 -0.000031944 13 1 0.000067998 0.000008697 -0.000129129 14 1 0.000067654 -0.000017382 -0.000101325 15 16 -0.001245579 -0.000000016 0.002156812 16 8 -0.001396831 0.000000014 0.001340796 17 8 -0.000329148 0.000000024 0.000614418 18 1 0.000067997 -0.000008698 -0.000129127 19 1 0.000067654 0.000017381 -0.000101326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156812 RMS 0.000544975 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 = 0.003247639 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 = 5.37381 # 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 0.749859 -0.744216 -0.760027 2 6 0 0.749861 0.744214 -0.760027 3 6 0 1.876648 1.416356 -0.090591 4 6 0 2.887635 0.729019 0.474477 5 6 0 2.887633 -0.729026 0.474478 6 6 0 1.876644 -1.416361 -0.090590 7 6 0 -0.223789 -1.474822 -1.331391 8 6 0 -0.223785 1.474822 -1.331391 9 1 0 1.856010 2.506479 -0.084264 10 1 0 3.727298 1.229269 0.955455 11 1 0 3.727294 -1.229279 0.955457 12 1 0 1.856002 -2.506484 -0.084261 13 1 0 -0.236752 -2.555690 -1.316099 14 1 0 -1.053203 1.060650 -1.888485 15 16 0 -1.937209 0.000000 0.567475 16 8 0 -1.472426 0.000013 1.891960 17 8 0 -3.134400 -0.000002 -0.170120 18 1 0 -0.236746 2.555691 -1.316100 19 1 0 -1.053205 -1.060648 -1.888486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782900 4.218890 3.674006 8 C 2.489693 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.136366 3.488838 4.663205 4.874143 4.037901 14 H 2.789623 2.150486 3.455861 4.606927 4.931199 15 S 3.088115 3.088116 4.121240 4.880495 4.880494 16 O 3.539133 3.539128 4.141597 4.642288 4.642291 17 O 3.998664 3.998666 5.207974 6.100154 6.100152 18 H 3.488838 2.136366 2.695624 4.037901 4.874143 19 H 2.150486 2.789623 4.236982 4.931199 4.606927 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949644 0.000000 9 H 3.922899 4.661722 2.635373 0.000000 10 H 3.393890 5.305927 4.571763 2.492789 0.000000 11 H 2.134038 4.571763 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661722 5.012963 4.305648 13 H 2.695624 1.081054 4.030563 5.614502 5.932922 14 H 4.236982 2.725234 1.081585 3.716067 5.565035 15 S 4.121237 2.952389 2.952391 4.593007 5.809326 16 O 4.141604 3.758222 3.758212 4.611541 5.424503 17 O 5.207970 3.463423 3.463428 5.585160 7.061227 18 H 4.663205 4.030563 1.081054 2.428882 4.757415 19 H 3.455861 1.081585 2.725234 4.944001 6.015391 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757415 2.428882 0.000000 14 H 6.015391 4.944001 3.751285 0.000000 15 S 5.809324 4.593003 3.601522 2.817478 0.000000 16 O 5.424507 4.611552 4.283708 3.948729 1.403668 17 O 7.061224 5.585153 4.030034 2.899852 1.406169 18 H 5.932922 5.614502 5.111381 1.797046 3.601525 19 H 5.565035 3.716067 1.797046 2.121298 2.817478 16 17 18 19 16 O 0.000000 17 O 2.648459 0.000000 18 H 4.283695 4.030042 0.000000 19 H 3.948737 2.899848 3.751285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996622 0.6389167 0.6249054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5852149638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965591603205E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 0.000483086 -0.000006401 -0.000700215 2 6 0.000483081 0.000006393 -0.000700211 3 6 0.000225030 -0.000009046 -0.000249763 4 6 -0.000141513 0.000011831 0.000340985 5 6 -0.000141510 -0.000011829 0.000340983 6 6 0.000225033 0.000009044 -0.000249762 7 6 0.000702071 0.000053793 -0.001115109 8 6 0.000702063 -0.000053804 -0.001115104 9 1 0.000023004 -0.000001285 -0.000030716 10 1 -0.000040151 -0.000002373 0.000062569 11 1 -0.000040151 0.000002373 0.000062569 12 1 0.000023005 0.000001284 -0.000030716 13 1 0.000062080 0.000007014 -0.000114931 14 1 0.000063139 -0.000014133 -0.000094690 15 16 -0.001122771 -0.000000003 0.001986746 16 8 -0.001336411 0.000000012 0.001251511 17 8 -0.000294304 0.000000011 0.000565478 18 1 0.000062079 -0.000007015 -0.000114931 19 1 0.000063140 0.000014132 -0.000094692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986746 RMS 0.000503775 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 = 0.003516336 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61811 # 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 0.755247 -0.744224 -0.767923 2 6 0 0.755249 0.744222 -0.767923 3 6 0 1.879046 1.416403 -0.093491 4 6 0 2.886189 0.729037 0.478346 5 6 0 2.886187 -0.729044 0.478347 6 6 0 1.879041 -1.416408 -0.093490 7 6 0 -0.215952 -1.474287 -1.343896 8 6 0 -0.215948 1.474287 -1.343896 9 1 0 1.859025 2.506537 -0.088448 10 1 0 3.722969 1.229247 0.964355 11 1 0 3.722965 -1.229256 0.964357 12 1 0 1.859017 -2.506542 -0.088446 13 1 0 -0.228557 -2.555115 -1.331190 14 1 0 -1.044866 1.058605 -1.900550 15 16 0 -1.941903 0.000000 0.575782 16 8 0 -1.483797 0.000013 1.902630 17 8 0 -3.136835 -0.000002 -0.165410 18 1 0 -0.228550 2.555115 -1.331190 19 1 0 -1.044868 -1.058603 -1.900551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218824 3.674129 8 C 2.489329 1.344606 2.440464 3.674129 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.136461 3.488662 4.663351 4.874599 4.038637 14 H 2.788090 2.149906 3.455827 4.606621 4.930316 15 S 3.103873 3.103875 4.129621 4.883795 4.883794 16 O 3.563575 3.563570 4.159251 4.653691 4.653694 17 O 4.008141 4.008143 5.212527 6.101045 6.101043 18 H 3.488662 2.136461 2.696391 4.038637 4.874599 19 H 2.149906 2.788090 4.235610 4.930316 4.606621 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948575 0.000000 9 H 3.922999 4.661399 2.635754 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 H 2.696391 1.080976 4.029442 5.614510 5.933420 14 H 4.235610 2.722592 1.081555 3.716558 5.564985 15 S 4.129619 2.972809 2.972811 4.601193 5.809717 16 O 4.159258 3.784300 3.784291 4.628338 5.431555 17 O 5.212523 3.477630 3.477634 5.589927 7.060053 18 H 4.663351 4.029442 1.080976 2.429966 4.758357 19 H 3.455827 1.081555 2.722592 4.942321 6.014500 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758357 2.429966 0.000000 14 H 6.014500 4.942321 3.748267 0.000000 15 S 5.809715 4.601189 3.619490 2.838581 0.000000 16 O 5.431560 4.628349 4.308352 3.972084 1.403704 17 O 7.060050 5.589920 4.042985 2.916795 1.406140 18 H 5.933420 5.614510 5.110230 1.797243 3.619493 19 H 5.564985 3.716558 1.797243 2.117208 2.838580 16 17 18 19 16 O 0.000000 17 O 2.647513 0.000000 18 H 4.308339 4.042992 0.000000 19 H 3.972092 2.916792 3.748267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882051 0.6359141 0.6236554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2783204899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988194339192E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 0.000451608 -0.000005792 -0.000651711 2 6 0.000451605 0.000005785 -0.000651710 3 6 0.000212031 -0.000010225 -0.000235653 4 6 -0.000133632 0.000011787 0.000307760 5 6 -0.000133631 -0.000011785 0.000307762 6 6 0.000212035 0.000010223 -0.000235654 7 6 0.000650020 0.000044142 -0.001019618 8 6 0.000650012 -0.000044152 -0.001019612 9 1 0.000021811 -0.000001427 -0.000028946 10 1 -0.000038062 -0.000002334 0.000056699 11 1 -0.000038062 0.000002335 0.000056701 12 1 0.000021812 0.000001427 -0.000028945 13 1 0.000057108 0.000005670 -0.000103079 14 1 0.000059239 -0.000011479 -0.000088786 15 16 -0.001025490 -0.000000009 0.001842805 16 8 -0.001274056 0.000000015 0.001168953 17 8 -0.000260694 0.000000013 0.000514896 18 1 0.000057106 -0.000005671 -0.000103078 19 1 0.000059239 0.000011478 -0.000088785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842805 RMS 0.000467268 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 = 0.003770514 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86242 # 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 0.760667 -0.744230 -0.775838 2 6 0 0.760669 0.744228 -0.775838 3 6 0 1.881463 1.416443 -0.096433 4 6 0 2.884744 0.729052 0.482107 5 6 0 2.884742 -0.729059 0.482108 6 6 0 1.881459 -1.416447 -0.096432 7 6 0 -0.208114 -1.473822 -1.356251 8 6 0 -0.208111 1.473822 -1.356251 9 1 0 1.862078 2.506587 -0.092670 10 1 0 3.718631 1.229227 0.973091 11 1 0 3.718627 -1.229236 0.973093 12 1 0 1.862070 -2.506592 -0.092668 13 1 0 -0.220402 -2.554604 -1.345832 14 1 0 -1.036416 1.056786 -1.912749 15 16 0 -1.946555 0.000000 0.584103 16 8 0 -1.495460 0.000014 1.913402 17 8 0 -3.139155 -0.000002 -0.160812 18 1 0 -0.220396 2.554604 -1.345832 19 1 0 -1.036418 -1.056784 -1.912750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674234 8 C 2.489009 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.136550 3.488508 4.663480 4.875007 4.039294 14 H 2.786707 2.149366 3.455774 4.606327 4.929510 15 S 3.119674 3.119675 4.138013 4.887061 4.887060 16 O 3.588317 3.588313 4.177238 4.665436 4.665439 17 O 4.017555 4.017557 5.216997 6.101821 6.101819 18 H 3.488508 2.136550 2.697076 4.039294 4.875007 19 H 2.149366 2.786707 4.234370 4.929510 4.606327 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782473 2.947643 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013178 4.305694 13 H 2.697076 1.080903 4.028458 5.614516 5.933866 14 H 4.234370 2.720248 1.081526 3.716972 5.564916 15 S 4.138011 2.993209 2.993210 4.609412 5.810046 16 O 4.177245 3.810522 3.810513 4.645460 5.438924 17 O 5.216993 3.491736 3.491740 5.594637 7.058751 18 H 4.663480 4.028458 1.080903 2.430929 4.759198 19 H 3.455774 1.081526 2.720248 4.940808 6.013686 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759198 2.430929 0.000000 14 H 6.013686 4.940808 3.745586 0.000000 15 S 5.810045 4.609408 3.637341 2.859968 0.000000 16 O 5.438929 4.645470 4.332949 3.995863 1.403753 17 O 7.058748 5.594630 4.055783 2.933870 1.406127 18 H 5.933866 5.614516 5.109208 1.797427 3.637344 19 H 5.564916 3.716972 1.797427 2.113570 2.859968 16 17 18 19 16 O 0.000000 17 O 2.646525 0.000000 18 H 4.332935 4.055790 0.000000 19 H 3.995870 2.933867 3.745586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768775 0.6329182 0.6223840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9721974599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100916702507E-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=1.20D-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 0.000421763 -0.000005414 -0.000605347 2 6 0.000421760 0.000005407 -0.000605345 3 6 0.000198797 -0.000010960 -0.000220403 4 6 -0.000124109 0.000011523 0.000275632 5 6 -0.000124105 -0.000011521 0.000275629 6 6 0.000198799 0.000010958 -0.000220400 7 6 0.000604727 0.000036355 -0.000936537 8 6 0.000604722 -0.000036364 -0.000936536 9 1 0.000020446 -0.000001502 -0.000026869 10 1 -0.000035717 -0.000002272 0.000051071 11 1 -0.000035715 0.000002272 0.000051069 12 1 0.000020447 0.000001502 -0.000026870 13 1 0.000052883 0.000004608 -0.000093113 14 1 0.000055869 -0.000009326 -0.000083512 15 16 -0.000948189 -0.000000004 0.001719987 16 8 -0.001212288 0.000000012 0.001093236 17 8 -0.000228844 0.000000009 0.000464937 18 1 0.000052883 -0.000004609 -0.000093115 19 1 0.000055870 0.000009326 -0.000083513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719987 RMS 0.000434894 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 = 0.003991383 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10673 # 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 0.766105 -0.744234 -0.783739 2 6 0 0.766107 0.744232 -0.783739 3 6 0 1.883887 1.416475 -0.099388 4 6 0 2.883324 0.729066 0.485728 5 6 0 2.883322 -0.729073 0.485729 6 6 0 1.883883 -1.416480 -0.099387 7 6 0 -0.200263 -1.473417 -1.368482 8 6 0 -0.200259 1.473417 -1.368482 9 1 0 1.865135 2.506628 -0.096863 10 1 0 3.714329 1.229209 0.981598 11 1 0 3.714325 -1.229218 0.981599 12 1 0 1.865128 -2.506633 -0.096861 13 1 0 -0.212262 -2.554153 -1.360099 14 1 0 -1.027840 1.055168 -1.925095 15 16 0 -1.951204 0.000000 0.592464 16 8 0 -1.507376 0.000014 1.924263 17 8 0 -3.141342 -0.000002 -0.156370 18 1 0 -0.212256 2.554153 -1.360099 19 1 0 -1.027841 -1.055166 -1.925096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.136633 3.488372 4.663595 4.875373 4.039881 14 H 2.785459 2.148865 3.455705 4.606041 4.928770 15 S 3.135537 3.135538 4.146442 4.890357 4.890356 16 O 3.613294 3.613290 4.195497 4.677515 4.677518 17 O 4.026862 4.026864 5.221358 6.102494 6.102493 18 H 3.488372 2.136633 2.697688 4.039881 4.875372 19 H 2.148865 2.785459 4.233247 4.928770 4.606041 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946835 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 2.697688 1.080835 4.027597 5.614521 5.934264 14 H 4.233247 2.718169 1.081499 3.717321 5.564828 15 S 4.146440 3.013646 3.013648 4.617662 5.810391 16 O 4.195503 3.836889 3.836879 4.662821 5.446627 17 O 5.221354 3.505726 3.505731 5.599246 7.057348 18 H 4.663595 4.027597 1.080835 2.431785 4.759946 19 H 3.455705 1.081499 2.718169 4.939446 6.012937 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759946 2.431785 0.000000 14 H 6.012937 4.939446 3.743205 0.000000 15 S 5.810390 4.617659 3.655150 2.881681 0.000000 16 O 5.446631 4.662832 4.357536 4.020058 1.403807 17 O 7.057345 5.599240 4.068435 2.951045 1.406123 18 H 5.934264 5.614521 5.108306 1.797597 3.655153 19 H 5.564828 3.717321 1.797597 2.110333 2.881681 16 17 18 19 16 O 0.000000 17 O 2.645540 0.000000 18 H 4.357522 4.068441 0.000000 19 H 4.020066 2.951042 3.743205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656841 0.6299261 0.6210887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6668794985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102867962049E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 0.000393935 -0.000005190 -0.000561895 2 6 0.000393932 0.000005185 -0.000561891 3 6 0.000185789 -0.000011328 -0.000205043 4 6 -0.000113644 0.000011063 0.000245357 5 6 -0.000113647 -0.000011062 0.000245366 6 6 0.000185796 0.000011326 -0.000205050 7 6 0.000565152 0.000030141 -0.000863984 8 6 0.000565146 -0.000030150 -0.000863980 9 1 0.000019015 -0.000001517 -0.000024688 10 1 -0.000033241 -0.000002188 0.000045803 11 1 -0.000033243 0.000002188 0.000045808 12 1 0.000019014 0.000001517 -0.000024686 13 1 0.000049260 0.000003771 -0.000084675 14 1 0.000052952 -0.000007583 -0.000078786 15 16 -0.000886112 -0.000000008 0.001614067 16 8 -0.001153050 0.000000015 0.001024361 17 8 -0.000199259 0.000000009 0.000417371 18 1 0.000049257 -0.000003772 -0.000084671 19 1 0.000052950 0.000007582 -0.000078784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614067 RMS 0.000406183 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 = 0.004165933 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35104 # 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 0.771550 -0.744237 -0.791599 2 6 0 0.771552 0.744235 -0.791599 3 6 0 1.886309 1.416501 -0.102333 4 6 0 2.881951 0.729078 0.489186 5 6 0 2.881949 -0.729085 0.489186 6 6 0 1.886305 -1.416506 -0.102332 7 6 0 -0.192387 -1.473068 -1.380605 8 6 0 -0.192384 1.473068 -1.380605 9 1 0 1.868172 2.506661 -0.100980 10 1 0 3.710101 1.229193 0.989827 11 1 0 3.710097 -1.229202 0.989829 12 1 0 1.868165 -2.506666 -0.100977 13 1 0 -0.204117 -2.553756 -1.374047 14 1 0 -1.019125 1.053726 -1.937595 15 16 0 -1.955882 0.000000 0.600885 16 8 0 -1.519517 0.000014 1.935205 17 8 0 -3.143388 -0.000002 -0.152114 18 1 0 -0.204111 2.553756 -1.374047 19 1 0 -1.019127 -1.053725 -1.937596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782137 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.136710 3.488254 4.663698 4.875700 4.040404 14 H 2.784331 2.148398 3.455624 4.605763 4.928089 15 S 3.151474 3.151475 4.154928 4.893737 4.893736 16 O 3.638456 3.638451 4.213983 4.689929 4.689932 17 O 4.036034 4.036036 5.225592 6.103075 6.103074 18 H 3.488254 2.136710 2.698233 4.040404 4.875700 19 H 2.148398 2.784331 4.232229 4.928089 4.605763 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782138 2.946135 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 2.698233 1.080772 4.026846 5.614526 5.934619 14 H 4.232229 2.716325 1.081474 3.717614 5.564725 15 S 4.154925 3.034163 3.034164 4.625943 5.810814 16 O 4.213990 3.863398 3.863388 4.680360 5.454680 17 O 5.225588 3.519591 3.519595 5.603722 7.055867 18 H 4.663698 4.026846 1.080772 2.432545 4.760612 19 H 3.455624 1.081474 2.716325 4.938218 6.012247 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760612 2.432545 0.000000 14 H 6.012247 4.938218 3.741089 0.000000 15 S 5.810812 4.625939 3.672969 2.903744 0.000000 16 O 5.454684 4.680371 4.382142 4.044661 1.403861 17 O 7.055865 5.603716 4.080942 2.968295 1.406121 18 H 5.934619 5.614526 5.107511 1.797754 3.672972 19 H 5.564725 3.717614 1.797754 2.107451 2.903744 16 17 18 19 16 O 0.000000 17 O 2.644590 0.000000 18 H 4.382128 4.080949 0.000000 19 H 4.044669 2.968292 3.741089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546311 0.6269356 0.6197669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3624070325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104688860754E-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 0.000368353 -0.000005080 -0.000521871 2 6 0.000368354 0.000005074 -0.000521876 3 6 0.000173398 -0.000011414 -0.000190301 4 6 -0.000102850 0.000010480 0.000217454 5 6 -0.000102845 -0.000010479 0.000217448 6 6 0.000173400 0.000011412 -0.000190296 7 6 0.000530429 0.000025216 -0.000800389 8 6 0.000530419 -0.000025225 -0.000800380 9 1 0.000017593 -0.000001488 -0.000022538 10 1 -0.000030758 -0.000002091 0.000040995 11 1 -0.000030756 0.000002091 0.000040990 12 1 0.000017595 0.000001488 -0.000022540 13 1 0.000046124 0.000003106 -0.000077467 14 1 0.000050416 -0.000006170 -0.000074515 15 16 -0.000835473 -0.000000024 0.001521741 16 8 -0.001097710 0.000000017 0.000962071 17 8 -0.000172232 0.000000022 0.000373461 18 1 0.000046124 -0.000003107 -0.000077468 19 1 0.000050418 0.000006170 -0.000074518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521741 RMS 0.000380741 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 = 0.004295111 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59534 # 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 0.776995 -0.744238 -0.799401 2 6 0 0.776997 0.744236 -0.799401 3 6 0 1.888725 1.416521 -0.105253 4 6 0 2.880641 0.729088 0.492464 5 6 0 2.880639 -0.729096 0.492465 6 6 0 1.888721 -1.416526 -0.105252 7 6 0 -0.184482 -1.472766 -1.392631 8 6 0 -0.184479 1.472766 -1.392631 9 1 0 1.871170 2.506687 -0.104988 10 1 0 3.705976 1.229178 0.997748 11 1 0 3.705973 -1.229187 0.997749 12 1 0 1.871163 -2.506692 -0.104986 13 1 0 -0.195956 -2.553406 -1.387718 14 1 0 -1.010269 1.052442 -1.950246 15 16 0 -1.960607 0.000000 0.609375 16 8 0 -1.531866 0.000014 1.946219 17 8 0 -3.145286 -0.000002 -0.148061 18 1 0 -0.195950 2.553406 -1.387718 19 1 0 -1.010270 -1.052441 -1.950247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.136782 3.488151 4.663790 4.875993 4.040870 14 H 2.783310 2.147965 3.455534 4.605493 4.927461 15 S 3.167492 3.167493 4.163482 4.897236 4.897235 16 O 3.663766 3.663761 4.232667 4.702677 4.702680 17 O 4.045049 4.045051 5.229688 6.103576 6.103575 18 H 3.488151 2.136782 2.698720 4.040870 4.875993 19 H 2.147965 2.783310 4.231305 4.927461 4.605493 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 2.698720 1.080712 4.026191 5.614530 5.934936 14 H 4.231306 2.714689 1.081450 3.717861 5.564609 15 S 4.163480 3.054781 3.054783 4.634254 5.811358 16 O 4.232674 3.890044 3.890034 4.698033 5.463097 17 O 5.229684 3.533320 3.533324 5.608045 7.054329 18 H 4.663790 4.026191 1.080712 2.433221 4.761204 19 H 3.455534 1.081450 2.714689 4.937111 6.011608 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761204 2.433221 0.000000 14 H 6.011609 4.937111 3.739209 0.000000 15 S 5.811356 4.634250 3.690834 2.926164 0.000000 16 O 5.463102 4.698044 4.406784 4.069657 1.403913 17 O 7.054326 5.608040 4.093309 2.985600 1.406120 18 H 5.934936 5.614530 5.106812 1.797900 3.690837 19 H 5.564608 3.717861 1.797900 2.104883 2.926164 16 17 18 19 16 O 0.000000 17 O 2.643697 0.000000 18 H 4.406769 4.093314 0.000000 19 H 4.069665 2.985598 3.739209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437256 0.6239451 0.6184167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0588370112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106393777984E-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= 56 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 0.000345110 -0.000005054 -0.000485519 2 6 0.000345098 0.000005049 -0.000485502 3 6 0.000161958 -0.000011296 -0.000176712 4 6 -0.000092240 0.000009827 0.000192231 5 6 -0.000092245 -0.000009826 0.000192241 6 6 0.000161966 0.000011294 -0.000176723 7 6 0.000499863 0.000021330 -0.000744461 8 6 0.000499860 -0.000021336 -0.000744464 9 1 0.000016242 -0.000001432 -0.000020519 10 1 -0.000028340 -0.000001985 0.000036655 11 1 -0.000028344 0.000001985 0.000036663 12 1 0.000016241 0.000001432 -0.000020516 13 1 0.000043384 0.000002580 -0.000071267 14 1 0.000048195 -0.000005026 -0.000070627 15 16 -0.000793270 -0.000000013 0.001440385 16 8 -0.001047110 0.000000017 0.000906025 17 8 -0.000147942 0.000000011 0.000333996 18 1 0.000043381 -0.000002581 -0.000071263 19 1 0.000048193 0.000005026 -0.000070623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440385 RMS 0.000358214 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 = 0.004380735 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83965 # 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 0.782435 -0.744238 -0.807133 2 6 0 0.782436 0.744236 -0.807133 3 6 0 1.891131 1.416537 -0.108141 4 6 0 2.879406 0.729098 0.495555 5 6 0 2.879404 -0.729105 0.495556 6 6 0 1.891127 -1.416542 -0.108140 7 6 0 -0.176546 -1.472506 -1.404566 8 6 0 -0.176543 1.472506 -1.404566 9 1 0 1.874120 2.506706 -0.108872 10 1 0 3.701974 1.229164 1.005345 11 1 0 3.701970 -1.229173 1.005347 12 1 0 1.874113 -2.506711 -0.108870 13 1 0 -0.187773 -2.553099 -1.401140 14 1 0 -1.001271 1.051298 -1.963040 15 16 0 -1.965392 0.000000 0.617939 16 8 0 -1.544410 0.000014 1.957295 17 8 0 -3.147037 -0.000001 -0.144215 18 1 0 -0.187768 2.553099 -1.401140 19 1 0 -1.001273 -1.051297 -1.963041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.136850 3.488061 4.663872 4.876255 4.041286 14 H 2.782387 2.147562 3.455436 4.605232 4.926883 15 S 3.183594 3.183595 4.172114 4.900880 4.900879 16 O 3.689198 3.689193 4.251530 4.715761 4.715764 17 O 4.053899 4.053901 5.233643 6.104008 6.104006 18 H 3.488061 2.136850 2.699155 4.041286 4.876255 19 H 2.147562 2.782387 4.230468 4.926882 4.605232 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 2.699155 1.080657 4.025622 5.614533 5.935218 14 H 4.230468 2.713237 1.081428 3.718067 5.564482 15 S 4.172112 3.075511 3.075513 4.642594 5.812053 16 O 4.251537 3.916820 3.916810 4.715814 5.471889 17 O 5.233640 3.546910 3.546914 5.612205 7.052750 18 H 4.663872 4.025622 1.080657 2.433822 4.761729 19 H 3.455436 1.081428 2.713237 4.936113 6.011019 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761729 2.433822 0.000000 14 H 6.011019 4.936113 3.737538 0.000000 15 S 5.812051 4.642590 3.708763 2.948934 0.000000 16 O 5.471893 4.715825 4.431472 4.095025 1.403959 17 O 7.052748 5.612200 4.105534 3.002943 1.406116 18 H 5.935218 5.614533 5.106198 1.798034 3.708765 19 H 5.564482 3.718067 1.798034 2.102595 2.948933 16 17 18 19 16 O 0.000000 17 O 2.642869 0.000000 18 H 4.431456 4.105540 0.000000 19 H 4.095033 3.002941 3.737538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329754 0.6209538 0.6170364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7562463835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107995827732E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-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= 56 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 0.000324226 -0.000005059 -0.000452876 2 6 0.000324239 0.000005054 -0.000452901 3 6 0.000151583 -0.000011036 -0.000164460 4 6 -0.000082156 0.000009143 0.000169763 5 6 -0.000082140 -0.000009143 0.000169739 6 6 0.000151574 0.000011035 -0.000164439 7 6 0.000472839 0.000018264 -0.000695147 8 6 0.000472828 -0.000018271 -0.000695134 9 1 0.000015000 -0.000001358 -0.000018695 10 1 -0.000026071 -0.000001879 0.000032831 11 1 -0.000026065 0.000001880 0.000032818 12 1 0.000015004 0.000001358 -0.000018698 13 1 0.000040974 0.000002157 -0.000065892 14 1 0.000046238 -0.000004094 -0.000067061 15 16 -0.000757381 -0.000000011 0.001368180 16 8 -0.001001539 0.000000015 0.000855681 17 8 -0.000126374 0.000000009 0.000299260 18 1 0.000040977 -0.000002157 -0.000065899 19 1 0.000046244 0.000004093 -0.000067071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368180 RMS 0.000338281 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 = 0.004437634 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08396 # 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 0.787867 -0.744237 -0.814790 2 6 0 0.787868 0.744234 -0.814790 3 6 0 1.893528 1.416548 -0.110994 4 6 0 2.878253 0.729106 0.498459 5 6 0 2.878251 -0.729113 0.498460 6 6 0 1.893524 -1.416553 -0.110993 7 6 0 -0.168580 -1.472283 -1.416411 8 6 0 -0.168577 1.472282 -1.416411 9 1 0 1.877018 2.506719 -0.112627 10 1 0 3.698105 1.229151 1.012614 11 1 0 3.698102 -1.229160 1.012616 12 1 0 1.877011 -2.506724 -0.112625 13 1 0 -0.179569 -2.552830 -1.414333 14 1 0 -0.992139 1.050278 -1.975964 15 16 0 -1.970241 0.000000 0.626573 16 8 0 -1.557144 0.000014 1.968426 17 8 0 -3.148644 -0.000001 -0.140572 18 1 0 -0.179563 2.552829 -1.414332 19 1 0 -0.992140 -1.050277 -1.975965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.136912 3.487982 4.663945 4.876489 4.041655 14 H 2.781551 2.147187 3.455335 4.604981 4.926350 15 S 3.199777 3.199778 4.180828 4.904682 4.904681 16 O 3.714737 3.714732 4.270561 4.729178 4.729181 17 O 4.062582 4.062584 5.237460 6.104379 6.104378 18 H 3.487982 2.136912 2.699543 4.041655 4.876489 19 H 2.147187 2.781551 4.229707 4.926350 4.604981 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660127 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660127 5.013443 4.305729 13 H 2.699543 1.080604 4.025128 5.614536 5.935470 14 H 4.229707 2.711948 1.081407 3.718239 5.564349 15 S 4.180826 3.096350 3.096352 4.650964 5.812915 16 O 4.270568 3.943716 3.943705 4.733690 5.481057 17 O 5.237457 3.560360 3.560363 5.616200 7.051144 18 H 4.663944 4.025128 1.080604 2.434356 4.762195 19 H 3.455335 1.081407 2.711948 4.935212 6.010474 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762195 2.434356 0.000000 14 H 6.010474 4.935212 3.736052 0.000000 15 S 5.812914 4.650960 3.726760 2.972031 0.000000 16 O 5.481063 4.733702 4.456207 4.120740 1.404001 17 O 7.051142 5.616195 4.117622 3.020309 1.406110 18 H 5.935470 5.614536 5.105659 1.798157 3.726763 19 H 5.564349 3.718239 1.798157 2.100555 2.972032 16 17 18 19 16 O 0.000000 17 O 2.642110 0.000000 18 H 4.456192 4.117627 0.000000 19 H 4.120748 3.020308 3.736052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223882 0.6179613 0.6156249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4547266867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109506839955E-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=6.34D-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= 56 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 0.000305645 -0.000005099 -0.000423861 2 6 0.000305629 0.000005095 -0.000423834 3 6 0.000142330 -0.000010706 -0.000153631 4 6 -0.000072813 0.000008476 0.000149960 5 6 -0.000072831 -0.000008474 0.000149994 6 6 0.000142349 0.000010703 -0.000153660 7 6 0.000448860 0.000015852 -0.000651542 8 6 0.000448858 -0.000015858 -0.000651548 9 1 0.000013894 -0.000001279 -0.000017091 10 1 -0.000023968 -0.000001771 0.000029450 11 1 -0.000023975 0.000001771 0.000029465 12 1 0.000013892 0.000001279 -0.000017087 13 1 0.000038844 0.000001817 -0.000061223 14 1 0.000044515 -0.000003337 -0.000063791 15 16 -0.000726209 -0.000000008 0.001303663 16 8 -0.000960940 0.000000015 0.000810518 17 8 -0.000107427 0.000000006 0.000269210 18 1 0.000038837 -0.000001818 -0.000061211 19 1 0.000044508 0.000003336 -0.000063780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303663 RMS 0.000320639 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 = 0.004476076 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32826 # 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 0.793291 -0.744234 -0.822368 2 6 0 0.793293 0.744231 -0.822368 3 6 0 1.895918 1.416555 -0.113813 4 6 0 2.877185 0.729113 0.501178 5 6 0 2.877183 -0.729120 0.501179 6 6 0 1.895914 -1.416560 -0.113812 7 6 0 -0.160586 -1.472091 -1.428166 8 6 0 -0.160583 1.472090 -1.428166 9 1 0 1.879866 2.506727 -0.116258 10 1 0 3.694375 1.229139 1.019563 11 1 0 3.694371 -1.229148 1.019565 12 1 0 1.879859 -2.506732 -0.116256 13 1 0 -0.171344 -2.552593 -1.427310 14 1 0 -0.982879 1.049368 -1.988999 15 16 0 -1.975155 0.000000 0.635274 16 8 0 -1.570062 0.000015 1.979603 17 8 0 -3.150113 -0.000001 -0.137121 18 1 0 -0.171339 2.552592 -1.427309 19 1 0 -0.982880 -1.049367 -1.989001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.136969 3.487912 4.664009 4.876699 4.041985 14 H 2.780794 2.146840 3.455231 4.604741 4.925859 15 S 3.216038 3.216039 4.189626 4.908645 4.908644 16 O 3.740373 3.740367 4.289754 4.742925 4.742928 17 O 4.071103 4.071105 5.241145 6.104700 6.104698 18 H 3.487912 2.136969 2.699890 4.041985 4.876699 19 H 2.146840 2.780794 4.229016 4.925859 4.604741 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944182 0.000000 9 H 3.923321 4.659993 2.637235 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659993 5.013459 4.305727 13 H 2.699890 1.080556 4.024698 5.614538 5.935694 14 H 4.229016 2.710804 1.081387 3.718381 5.564213 15 S 4.189624 3.117290 3.117291 4.659364 5.813951 16 O 4.289762 3.970719 3.970708 4.751657 5.490603 17 O 5.241142 3.573670 3.573673 5.620037 7.049519 18 H 4.664009 4.024698 1.080556 2.434831 4.762610 19 H 3.455231 1.081387 2.710804 4.934398 6.009972 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762610 2.434831 0.000000 14 H 6.009972 4.934398 3.734730 0.000000 15 S 5.813949 4.659360 3.744825 2.995429 0.000000 16 O 5.490607 4.751669 4.480990 4.146774 1.404038 17 O 7.049516 5.620032 4.129573 3.037686 1.406101 18 H 5.935694 5.614538 5.105185 1.798270 3.744827 19 H 5.564213 3.718381 1.798270 2.098736 2.995429 16 17 18 19 16 O 0.000000 17 O 2.641417 0.000000 18 H 4.480974 4.129578 0.000000 19 H 4.146782 3.037684 3.734730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119710 0.6149679 0.6141814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1543803212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110937344407E-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=2.54D-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= 56 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 0.000289145 -0.000005134 -0.000398124 2 6 0.000289157 0.000005129 -0.000398149 3 6 0.000134244 -0.000010323 -0.000144258 4 6 -0.000064404 0.000007861 0.000132740 5 6 -0.000064380 -0.000007863 0.000132698 6 6 0.000134228 0.000010324 -0.000144224 7 6 0.000427527 0.000013958 -0.000612925 8 6 0.000427516 -0.000013965 -0.000612911 9 1 0.000012918 -0.000001202 -0.000015697 10 1 -0.000022088 -0.000001673 0.000026537 11 1 -0.000022079 0.000001673 0.000026519 12 1 0.000012922 0.000001202 -0.000015701 13 1 0.000036934 0.000001544 -0.000057112 14 1 0.000042960 -0.000002721 -0.000060745 15 16 -0.000698660 -0.000000011 0.001245742 16 8 -0.000924964 0.000000016 0.000769952 17 8 -0.000090888 0.000000007 0.000243543 18 1 0.000036942 -0.000001544 -0.000057125 19 1 0.000042970 0.000002720 -0.000060761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245742 RMS 0.000305005 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 = 0.004509811 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57257 # 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 0.798709 -0.744230 -0.829870 2 6 0 0.798710 0.744227 -0.829871 3 6 0 1.898303 1.416559 -0.116602 4 6 0 2.876202 0.729120 0.503722 5 6 0 2.876201 -0.729127 0.503723 6 6 0 1.898299 -1.416564 -0.116601 7 6 0 -0.152567 -1.471926 -1.439830 8 6 0 -0.152565 1.471925 -1.439830 9 1 0 1.882668 2.506731 -0.119776 10 1 0 3.690780 1.229128 1.026206 11 1 0 3.690777 -1.229137 1.026207 12 1 0 1.882662 -2.506736 -0.119774 13 1 0 -0.163104 -2.552385 -1.440082 14 1 0 -0.973503 1.048556 -2.002126 15 16 0 -1.980131 -0.000001 0.644033 16 8 0 -1.583162 0.000015 1.990817 17 8 0 -3.151451 -0.000001 -0.133847 18 1 0 -0.163099 2.552384 -1.440082 19 1 0 -0.973504 -1.048555 -2.002128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.137023 3.487850 4.664066 4.876887 4.042279 14 H 2.780108 2.146518 3.455126 4.604514 4.925409 15 S 3.232370 3.232371 4.198506 4.912767 4.912766 16 O 3.766097 3.766092 4.309108 4.756992 4.756996 17 O 4.079472 4.079473 5.244708 6.104975 6.104974 18 H 3.487850 2.137022 2.700199 4.042279 4.876887 19 H 2.146518 2.780108 4.228388 4.925409 4.604514 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637336 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659875 5.013467 4.305722 13 H 2.700199 1.080510 4.024324 5.614539 5.935895 14 H 4.228388 2.709786 1.081369 3.718499 5.564076 15 S 4.198504 3.138318 3.138319 4.667796 5.815157 16 O 4.309115 3.997818 3.997807 4.769718 5.500515 17 O 5.244705 3.586846 3.586848 5.623724 7.047880 18 H 4.664066 4.024324 1.080510 2.435253 4.762979 19 H 3.455126 1.081369 2.709786 4.933663 6.009509 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762979 2.435253 0.000000 14 H 6.009509 4.933663 3.733552 0.000000 15 S 5.815155 4.667792 3.762949 3.019093 0.000000 16 O 5.500520 4.769730 4.505816 4.173094 1.404070 17 O 7.047879 5.623719 4.141392 3.055061 1.406090 18 H 5.935895 5.614539 5.104768 1.798373 3.762952 19 H 5.564076 3.718499 1.798373 2.097110 3.019094 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 4.505800 4.141397 0.000000 19 H 4.173103 3.055060 3.733552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017298 0.6127058 0.6119742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8553163161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112296583782E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 0.000274599 -0.000005169 -0.000375453 2 6 0.000274583 0.000005165 -0.000375423 3 6 0.000127160 -0.000009943 -0.000136123 4 6 -0.000056887 0.000007293 0.000117735 5 6 -0.000056911 -0.000007289 0.000117781 6 6 0.000127185 0.000009938 -0.000136163 7 6 0.000408430 0.000012467 -0.000578575 8 6 0.000408427 -0.000012472 -0.000578578 9 1 0.000012076 -0.000001131 -0.000014507 10 1 -0.000020394 -0.000001579 0.000023985 11 1 -0.000020401 0.000001579 0.000024003 12 1 0.000012074 0.000001131 -0.000014504 13 1 0.000035241 0.000001322 -0.000053529 14 1 0.000041573 -0.000002222 -0.000057945 15 16 -0.000673936 -0.000000017 0.001193521 16 8 -0.000893097 0.000000018 0.000733427 17 8 -0.000076510 0.000000011 0.000221788 18 1 0.000035229 -0.000001323 -0.000053513 19 1 0.000041561 0.000002220 -0.000057926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193521 RMS 0.000291111 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 = 0.004542267 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81688 # 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 0.804121 -0.744225 -0.837300 2 6 0 0.804123 0.744222 -0.837300 3 6 0 1.900687 1.416560 -0.119366 4 6 0 2.875302 0.729125 0.506100 5 6 0 2.875300 -0.729132 0.506101 6 6 0 1.900683 -1.416565 -0.119365 7 6 0 -0.144529 -1.471784 -1.451402 8 6 0 -0.144527 1.471783 -1.451401 9 1 0 1.885431 2.506731 -0.123193 10 1 0 3.687318 1.229118 1.032561 11 1 0 3.687314 -1.229127 1.032563 12 1 0 1.885425 -2.506736 -0.123191 13 1 0 -0.154853 -2.552201 -1.452660 14 1 0 -0.964023 1.047828 -2.015324 15 16 0 -1.985164 -0.000001 0.652843 16 8 0 -1.596439 0.000015 2.002061 17 8 0 -3.152667 -0.000001 -0.130731 18 1 0 -0.154849 2.552200 -1.452659 19 1 0 -0.964025 -1.047827 -2.015325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.137072 3.487794 4.664116 4.877056 4.042542 14 H 2.779484 2.146219 3.455023 4.604299 4.924995 15 S 3.248770 3.248771 4.207467 4.917040 4.917039 16 O 3.791907 3.791901 4.328619 4.771370 4.771373 17 O 4.087699 4.087700 5.248158 6.105210 6.105209 18 H 3.487794 2.137072 2.700477 4.042542 4.877056 19 H 2.146219 2.779484 4.227817 4.924995 4.604299 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 2.700477 1.080467 4.023997 5.614538 5.936074 14 H 4.227817 2.708878 1.081352 3.718595 5.563941 15 S 4.207465 3.159419 3.159420 4.676264 5.816525 16 O 4.328627 4.025002 4.024991 4.787876 5.510781 17 O 5.248155 3.599891 3.599893 5.627273 7.046231 18 H 4.664116 4.023997 1.080467 2.435629 4.763308 19 H 3.455023 1.081352 2.708878 4.932996 6.009083 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763308 2.435629 0.000000 14 H 6.009083 4.932996 3.732499 0.000000 15 S 5.816523 4.676260 3.781125 3.042990 0.000000 16 O 5.510786 4.787889 4.530681 4.199672 1.404100 17 O 7.046229 5.627269 4.153084 3.072425 1.406077 18 H 5.936074 5.614538 5.104400 1.798469 3.781126 19 H 5.563941 3.718595 1.798469 2.095655 3.042989 16 17 18 19 16 O 0.000000 17 O 2.640198 0.000000 18 H 4.530664 4.153088 0.000000 19 H 4.199680 3.072424 3.732499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916690 0.6111982 0.6089811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5576432458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113592549228E-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= 56 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 0.000261689 -0.000005192 -0.000355366 2 6 0.000261702 0.000005187 -0.000355394 3 6 0.000121059 -0.000009568 -0.000129171 4 6 -0.000050347 0.000006803 0.000104824 5 6 -0.000050321 -0.000006806 0.000104779 6 6 0.000121045 0.000009570 -0.000129137 7 6 0.000391277 0.000011293 -0.000547940 8 6 0.000391264 -0.000011299 -0.000547923 9 1 0.000011347 -0.000001067 -0.000013496 10 1 -0.000018912 -0.000001497 0.000021808 11 1 -0.000018905 0.000001497 0.000021792 12 1 0.000011349 0.000001067 -0.000013499 13 1 0.000033692 0.000001145 -0.000050332 14 1 0.000040283 -0.000001817 -0.000055308 15 16 -0.000651460 -0.000000018 0.001146232 16 8 -0.000864778 0.000000020 0.000700360 17 8 -0.000063980 0.000000010 0.000203449 18 1 0.000033702 -0.000001144 -0.000050347 19 1 0.000040296 0.000001817 -0.000055328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146232 RMS 0.000278706 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 = 0.004590171 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06119 # 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 0.809530 -0.744219 -0.844662 2 6 0 0.809532 0.744216 -0.844662 3 6 0 1.903072 1.416558 -0.122112 4 6 0 2.874478 0.729130 0.508324 5 6 0 2.874476 -0.729137 0.508325 6 6 0 1.903068 -1.416563 -0.122111 7 6 0 -0.136474 -1.471660 -1.462881 8 6 0 -0.136472 1.471659 -1.462880 9 1 0 1.888162 2.506729 -0.126526 10 1 0 3.683976 1.229109 1.038651 11 1 0 3.683973 -1.229117 1.038652 12 1 0 1.888156 -2.506734 -0.126524 13 1 0 -0.146597 -2.552037 -1.465052 14 1 0 -0.954453 1.047174 -2.028572 15 16 0 -1.990247 -0.000001 0.661696 16 8 0 -1.609892 0.000016 2.013326 17 8 0 -3.153768 -0.000001 -0.127757 18 1 0 -0.146592 2.552036 -1.465051 19 1 0 -0.954453 -1.047174 -2.028574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.137117 3.487743 4.664159 4.877209 4.042779 14 H 2.778915 2.145942 3.454921 4.604097 4.924614 15 S 3.265231 3.265232 4.216507 4.921454 4.921453 16 O 3.817798 3.817793 4.348287 4.786044 4.786047 17 O 4.095797 4.095798 5.251505 6.105406 6.105405 18 H 3.487743 2.137117 2.700726 4.042779 4.877209 19 H 2.145942 2.778915 4.227295 4.924614 4.604097 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013463 4.305708 13 H 2.700726 1.080427 4.023709 5.614536 5.936235 14 H 4.227295 2.708066 1.081335 3.718674 5.563810 15 S 4.216504 3.180580 3.180580 4.684768 5.818042 16 O 4.348295 4.052259 4.052247 4.806138 5.521385 17 O 5.251502 3.612811 3.612813 5.630698 7.044570 18 H 4.664159 4.023709 1.080427 2.435965 4.763603 19 H 3.454921 1.081336 2.708066 4.932390 6.008690 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763603 2.435966 0.000000 14 H 6.008690 4.932390 3.731556 0.000000 15 S 5.818041 4.684764 3.799341 3.067082 0.000000 16 O 5.521391 4.806151 4.555581 4.226474 1.404127 17 O 7.044568 5.630693 4.164652 3.089767 1.406065 18 H 5.936235 5.614535 5.104073 1.798556 3.799344 19 H 5.563810 3.718674 1.798556 2.094348 3.067083 16 17 18 19 16 O 0.000000 17 O 2.639657 0.000000 18 H 4.555564 4.164656 0.000000 19 H 4.226483 3.089768 3.731556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817918 0.6096591 0.6059894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2614671671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832043063E-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=6.37D-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= 56 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 0.000250274 -0.000005190 -0.000337604 2 6 0.000250255 0.000005187 -0.000337570 3 6 0.000115708 -0.000009218 -0.000123134 4 6 -0.000044621 0.000006366 0.000093580 5 6 -0.000044641 -0.000006362 0.000093618 6 6 0.000115728 0.000009214 -0.000123168 7 6 0.000375713 0.000010367 -0.000520420 8 6 0.000375713 -0.000010371 -0.000520429 9 1 0.000010724 -0.000001013 -0.000012642 10 1 -0.000017602 -0.000001420 0.000019891 11 1 -0.000017606 0.000001420 0.000019903 12 1 0.000010725 0.000001013 -0.000012642 13 1 0.000032309 0.000001000 -0.000047520 14 1 0.000039116 -0.000001488 -0.000052883 15 16 -0.000630759 -0.000000021 0.001103171 16 8 -0.000839417 0.000000019 0.000670228 17 8 -0.000053019 0.000000012 0.000187989 18 1 0.000032297 -0.000001001 -0.000047505 19 1 0.000039104 0.000001486 -0.000052865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103171 RMS 0.000267555 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 = 0.004653713 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30549 # 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 0.814939 -0.744212 -0.851961 2 6 0 0.814940 0.744209 -0.851961 3 6 0 1.905461 1.416555 -0.124844 4 6 0 2.873726 0.729134 0.510406 5 6 0 2.873725 -0.729141 0.510407 6 6 0 1.905458 -1.416560 -0.124843 7 6 0 -0.128407 -1.471552 -1.474268 8 6 0 -0.128405 1.471550 -1.474267 9 1 0 1.890868 2.506724 -0.129788 10 1 0 3.680747 1.229100 1.044497 11 1 0 3.680743 -1.229108 1.044499 12 1 0 1.890862 -2.506729 -0.129787 13 1 0 -0.138339 -2.551891 -1.477267 14 1 0 -0.944802 1.046585 -2.041853 15 16 0 -1.995377 -0.000001 0.670587 16 8 0 -1.623515 0.000016 2.024605 17 8 0 -3.154761 -0.000001 -0.124906 18 1 0 -0.138335 2.551890 -1.477266 19 1 0 -0.944803 -1.046584 -2.041854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.137159 3.487696 4.664197 4.877346 4.042993 14 H 2.778395 2.145685 3.454823 4.603907 4.924264 15 S 3.281749 3.281750 4.225622 4.925998 4.925997 16 O 3.843770 3.843764 4.368110 4.800999 4.801003 17 O 4.103776 4.103777 5.254758 6.105565 6.105564 18 H 3.487696 2.137159 2.700950 4.042993 4.877346 19 H 2.145685 2.778395 4.226818 4.924264 4.603907 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 2.700950 1.080389 4.023455 5.614532 5.936380 14 H 4.226818 2.707335 1.081320 3.718739 5.563683 15 S 4.225619 3.201787 3.201788 4.693311 5.819697 16 O 4.368119 4.079580 4.079568 4.824508 5.532309 17 O 5.254756 3.625612 3.625613 5.634010 7.042894 18 H 4.664197 4.023455 1.080389 2.436267 4.763869 19 H 3.454823 1.081320 2.707335 4.931838 6.008329 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763869 2.436267 0.000000 14 H 6.008329 4.931838 3.730706 0.000000 15 S 5.819695 4.693307 3.817592 3.091339 0.000000 16 O 5.532315 4.824523 4.580512 4.253474 1.404154 17 O 7.042892 5.634006 4.176102 3.107080 1.406052 18 H 5.936379 5.614532 5.103781 1.798636 3.817594 19 H 5.563683 3.718739 1.798636 2.093169 3.091339 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 4.580494 4.176105 0.000000 19 H 4.253483 3.107080 3.730706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721000 0.6080892 0.6030004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9668894909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116020764441E-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=6.38D-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= 56 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 0.000240022 -0.000005182 -0.000321687 2 6 0.000240038 0.000005177 -0.000321719 3 6 0.000111059 -0.000008891 -0.000117947 4 6 -0.000039722 0.000006004 0.000083887 5 6 -0.000039701 -0.000006007 0.000083850 6 6 0.000111051 0.000008892 -0.000117920 7 6 0.000361507 0.000009630 -0.000495564 8 6 0.000361493 -0.000009637 -0.000495544 9 1 0.000010187 -0.000000965 -0.000011918 10 1 -0.000016464 -0.000001357 0.000018245 11 1 -0.000016460 0.000001356 0.000018233 12 1 0.000010186 0.000000965 -0.000011917 13 1 0.000031018 0.000000885 -0.000044976 14 1 0.000037998 -0.000001222 -0.000050574 15 16 -0.000611453 -0.000000021 0.001063701 16 8 -0.000816459 0.000000022 0.000642535 17 8 -0.000043341 0.000000010 0.000174902 18 1 0.000031029 -0.000000885 -0.000044989 19 1 0.000038011 0.000001224 -0.000050595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063701 RMS 0.000257445 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 = 0.004738584 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54980 # 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 0.820348 -0.744204 -0.859204 2 6 0 0.820350 0.744201 -0.859204 3 6 0 1.907858 1.416550 -0.127569 4 6 0 2.873040 0.729138 0.512357 5 6 0 2.873038 -0.729145 0.512358 6 6 0 1.907854 -1.416555 -0.127568 7 6 0 -0.120331 -1.471456 -1.485563 8 6 0 -0.120329 1.471455 -1.485562 9 1 0 1.893556 2.506717 -0.132995 10 1 0 3.677618 1.229091 1.050121 11 1 0 3.677615 -1.229100 1.050122 12 1 0 1.893549 -2.506722 -0.132993 13 1 0 -0.130084 -2.551759 -1.489314 14 1 0 -0.935084 1.046050 -2.055148 15 16 0 -2.000545 -0.000001 0.679509 16 8 0 -1.637304 0.000016 2.035893 17 8 0 -3.155651 0.000000 -0.122164 18 1 0 -0.130080 2.551758 -1.489313 19 1 0 -0.935084 -1.046049 -2.055151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.137199 3.487652 4.664229 4.877472 4.043187 14 H 2.777919 2.145447 3.454728 4.603729 4.923941 15 S 3.298319 3.298320 4.234808 4.930660 4.930659 16 O 3.869819 3.869814 4.388087 4.816221 4.816225 17 O 4.111646 4.111648 5.257924 6.105684 6.105683 18 H 3.487652 2.137199 2.701154 4.043187 4.877472 19 H 2.145447 2.777918 4.226379 4.923941 4.603729 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 2.701154 1.080354 4.023228 5.614526 5.936511 14 H 4.226380 2.706674 1.081306 3.718793 5.563561 15 S 4.234805 3.223029 3.223030 4.701895 5.821473 16 O 4.388096 4.106956 4.106944 4.842995 5.543534 17 O 5.257922 3.638297 3.638298 5.637219 7.041199 18 H 4.664229 4.023228 1.080354 2.436540 4.764109 19 H 3.454728 1.081306 2.706674 4.931332 6.007994 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764109 2.436540 0.000000 14 H 6.007994 4.931332 3.729936 0.000000 15 S 5.821472 4.701891 3.835868 3.115730 0.000000 16 O 5.543540 4.843008 4.605471 4.280644 1.404180 17 O 7.041198 5.637215 4.187437 3.124351 1.406041 18 H 5.936511 5.614526 5.103518 1.798710 3.835871 19 H 5.563561 3.718793 1.798710 2.092099 3.115732 16 17 18 19 16 O 0.000000 17 O 2.638671 0.000000 18 H 4.605452 4.187440 0.000000 19 H 4.280655 3.124352 3.729936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625946 0.6064895 0.6000153 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6740085044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163389850E-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= 56 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 0.000230808 -0.000005152 -0.000307407 2 6 0.000230787 0.000005149 -0.000307371 3 6 0.000106910 -0.000008600 -0.000113362 4 6 -0.000035461 0.000005681 0.000075367 5 6 -0.000035475 -0.000005678 0.000075397 6 6 0.000106925 0.000008595 -0.000113393 7 6 0.000348355 0.000009047 -0.000472858 8 6 0.000348358 -0.000009050 -0.000472870 9 1 0.000009718 -0.000000925 -0.000011299 10 1 -0.000015462 -0.000001296 0.000016779 11 1 -0.000015465 0.000001297 0.000016789 12 1 0.000009720 0.000000924 -0.000011301 13 1 0.000029845 0.000000792 -0.000042702 14 1 0.000036961 -0.000001009 -0.000048442 15 16 -0.000593205 -0.000000022 0.001027198 16 8 -0.000795403 0.000000021 0.000616843 17 8 -0.000034695 0.000000010 0.000163739 18 1 0.000029831 -0.000000792 -0.000042686 19 1 0.000036948 0.000001006 -0.000048421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027198 RMS 0.000248181 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 = 0.004843484 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79411 # 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 0.825760 -0.744195 -0.866394 2 6 0 0.825761 0.744192 -0.866394 3 6 0 1.910262 1.416544 -0.130291 4 6 0 2.872413 0.729141 0.514189 5 6 0 2.872412 -0.729148 0.514189 6 6 0 1.910259 -1.416549 -0.130290 7 6 0 -0.112249 -1.471370 -1.496766 8 6 0 -0.112247 1.471368 -1.496765 9 1 0 1.896230 2.506709 -0.136158 10 1 0 3.674580 1.229084 1.055542 11 1 0 3.674577 -1.229092 1.055543 12 1 0 1.896225 -2.506714 -0.136157 13 1 0 -0.121835 -2.551639 -1.501203 14 1 0 -0.925308 1.045562 -2.068443 15 16 0 -2.005746 -0.000001 0.688457 16 8 0 -1.651257 0.000017 2.047183 17 8 0 -3.156442 0.000000 -0.119516 18 1 0 -0.121832 2.551638 -1.501201 19 1 0 -0.925309 -1.045561 -2.068444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.137235 3.487610 4.664257 4.877586 4.043364 14 H 2.777479 2.145225 3.454637 4.603563 4.923642 15 S 3.314938 3.314938 4.244063 4.935428 4.935427 16 O 3.895946 3.895940 4.408215 4.831696 4.831700 17 O 4.119416 4.119416 5.261008 6.105762 6.105761 18 H 3.487610 2.137235 2.701340 4.043364 4.877586 19 H 2.145225 2.777479 4.225975 4.923642 4.603563 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 2.701340 1.080321 4.023022 5.614519 5.936630 14 H 4.225975 2.706071 1.081293 3.718838 5.563446 15 S 4.244060 3.244296 3.244297 4.710521 5.823358 16 O 4.408225 4.134380 4.134368 4.861600 5.555042 17 O 5.261007 3.650871 3.650872 5.640334 7.039479 18 H 4.664257 4.023022 1.080321 2.436788 4.764328 19 H 3.454637 1.081293 2.706071 4.930866 6.007685 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764328 2.436788 0.000000 14 H 6.007685 4.930866 3.729234 0.000000 15 S 5.823356 4.710517 3.854165 3.140231 0.000000 16 O 5.555048 4.861615 4.630456 4.307963 1.404208 17 O 7.039478 5.640331 4.198662 3.141573 1.406031 18 H 5.936630 5.614519 5.103277 1.798778 3.854166 19 H 5.563446 3.718838 1.798778 2.091123 3.140230 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 4.630436 4.198663 0.000000 19 H 4.307972 3.141572 3.729234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532755 0.6048610 0.5970352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3829153688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118263691511E-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= 56 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222316 -0.000005127 -0.000294316 2 6 0.000222332 0.000005122 -0.000294349 3 6 0.000103221 -0.000008327 -0.000109339 4 6 -0.000031833 0.000005419 0.000067924 5 6 -0.000031817 -0.000005421 0.000067895 6 6 0.000103217 0.000008329 -0.000109320 7 6 0.000336083 0.000008579 -0.000451963 8 6 0.000336067 -0.000008586 -0.000451940 9 1 0.000009314 -0.000000889 -0.000010770 10 1 -0.000014586 -0.000001247 0.000015499 11 1 -0.000014582 0.000001246 0.000015490 12 1 0.000009312 0.000000890 -0.000010769 13 1 0.000028725 0.000000718 -0.000040607 14 1 0.000035931 -0.000000830 -0.000046372 15 16 -0.000575720 -0.000000022 0.000993108 16 8 -0.000775813 0.000000021 0.000592741 17 8 -0.000026852 0.000000010 0.000154106 18 1 0.000028738 -0.000000718 -0.000040621 19 1 0.000035946 0.000000834 -0.000046395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993108 RMS 0.000239589 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 = 0.004971909 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03842 # 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 0.831175 -0.744185 -0.873537 2 6 0 0.831176 0.744182 -0.873537 3 6 0 1.912678 1.416536 -0.133015 4 6 0 2.871840 0.729143 0.515909 5 6 0 2.871838 -0.729150 0.515910 6 6 0 1.912674 -1.416542 -0.133014 7 6 0 -0.104165 -1.471292 -1.507880 8 6 0 -0.104164 1.471290 -1.507878 9 1 0 1.898899 2.506700 -0.139291 10 1 0 3.671623 1.229076 1.060777 11 1 0 3.671620 -1.229085 1.060778 12 1 0 1.898893 -2.506705 -0.139288 13 1 0 -0.113597 -2.551529 -1.512940 14 1 0 -0.915486 1.045113 -2.081721 15 16 0 -2.010974 -0.000002 0.697429 16 8 0 -1.665370 0.000017 2.058472 17 8 0 -3.157136 0.000000 -0.116952 18 1 0 -0.113593 2.551527 -1.512938 19 1 0 -0.915486 -1.045113 -2.081725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137269 3.487570 4.664281 4.877691 4.043528 14 H 2.777071 2.145018 3.454551 4.603408 4.923365 15 S 3.331600 3.331601 4.253382 4.940291 4.940290 16 O 3.922149 3.922142 4.428495 4.847411 4.847416 17 O 4.127088 4.127089 5.264014 6.105793 6.105792 18 H 3.487570 2.137269 2.701511 4.043528 4.877691 19 H 2.145018 2.777071 4.225600 4.923365 4.603408 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 2.701511 1.080290 4.022833 5.614510 5.936740 14 H 4.225600 2.705518 1.081281 3.718876 5.563336 15 S 4.253379 3.265578 3.265579 4.719190 5.825338 16 O 4.428504 4.161847 4.161834 4.880331 5.566818 17 O 5.264012 3.663333 3.663333 5.643361 7.037728 18 H 4.664281 4.022833 1.080290 2.437015 4.764530 19 H 3.454551 1.081281 2.705518 4.930434 6.007397 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764530 2.437015 0.000000 14 H 6.007397 4.930435 3.728588 0.000000 15 S 5.825336 4.719186 3.872475 3.164812 0.000000 16 O 5.566825 4.880345 4.655466 4.335407 1.404237 17 O 7.037727 5.643358 4.209776 3.158730 1.406024 18 H 5.936739 5.614510 5.103056 1.798842 3.872477 19 H 5.563336 3.718876 1.798842 2.090226 3.164814 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 4.655447 4.209777 0.000000 19 H 4.335418 3.158732 3.728588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441424 0.6032048 0.5940614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0936966765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119324639031E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-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= 56 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 0.000214474 -0.000005071 -0.000282300 2 6 0.000214454 0.000005070 -0.000282261 3 6 0.000099835 -0.000008085 -0.000105681 4 6 -0.000028658 0.000005181 0.000061265 5 6 -0.000028669 -0.000005178 0.000061288 6 6 0.000099845 0.000008081 -0.000105705 7 6 0.000324417 0.000008194 -0.000432435 8 6 0.000324421 -0.000008195 -0.000432448 9 1 0.000008947 -0.000000859 -0.000010303 10 1 -0.000013805 -0.000001202 0.000014337 11 1 -0.000013807 0.000001203 0.000014345 12 1 0.000008950 0.000000859 -0.000010305 13 1 0.000027694 0.000000658 -0.000038703 14 1 0.000034951 -0.000000692 -0.000044442 15 16 -0.000558776 -0.000000024 0.000960936 16 8 -0.000757289 0.000000021 0.000569869 17 8 -0.000019602 0.000000011 0.000145654 18 1 0.000027679 -0.000000659 -0.000038689 19 1 0.000034938 0.000000687 -0.000044422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960936 RMS 0.000231517 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 = 0.005120722 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28273 # 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 0.836595 -0.744175 -0.880637 2 6 0 0.836596 0.744172 -0.880636 3 6 0 1.915103 1.416528 -0.135745 4 6 0 2.871315 0.729145 0.517527 5 6 0 2.871313 -0.729152 0.517528 6 6 0 1.915101 -1.416533 -0.135745 7 6 0 -0.096082 -1.471219 -1.518903 8 6 0 -0.096081 1.471218 -1.518902 9 1 0 1.901564 2.506689 -0.142400 10 1 0 3.668737 1.229069 1.065841 11 1 0 3.668734 -1.229077 1.065843 12 1 0 1.901559 -2.506694 -0.142399 13 1 0 -0.105370 -2.551426 -1.524533 14 1 0 -0.905628 1.044698 -2.094973 15 16 0 -2.016225 -0.000002 0.706421 16 8 0 -1.679641 0.000017 2.069755 17 8 0 -3.157732 0.000000 -0.114463 18 1 0 -0.105367 2.551424 -1.524531 19 1 0 -0.905628 -1.044698 -2.094974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.137301 3.487530 4.664301 4.877788 4.043679 14 H 2.776692 2.144824 3.454469 4.603262 4.923107 15 S 3.348302 3.348303 4.262763 4.945239 4.945238 16 O 3.948427 3.948420 4.448923 4.863357 4.863361 17 O 4.134667 4.134667 5.266941 6.105774 6.105773 18 H 3.487530 2.137301 2.701670 4.043679 4.877788 19 H 2.144824 2.776692 4.225250 4.923107 4.603262 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 2.701669 1.080261 4.022658 5.614500 5.936840 14 H 4.225250 2.705006 1.081269 3.718909 5.563232 15 S 4.262761 3.286868 3.286869 4.727903 5.827401 16 O 4.448934 4.189351 4.189338 4.899189 5.578850 17 O 5.266940 3.675682 3.675682 5.646304 7.035937 18 H 4.664301 4.022658 1.080261 2.437224 4.764716 19 H 3.454469 1.081269 2.705006 4.930033 6.007129 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764716 2.437224 0.000000 14 H 6.007129 4.930033 3.727991 0.000000 15 S 5.827399 4.727900 3.890795 3.189456 0.000000 16 O 5.578856 4.899206 4.680502 4.362958 1.404267 17 O 7.035936 5.646302 4.220780 3.175813 1.406019 18 H 5.936840 5.614500 5.102850 1.798901 3.890797 19 H 5.563232 3.718909 1.798901 2.089395 3.189456 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 4.680481 4.220781 0.000000 19 H 4.362968 3.175813 3.727991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351944 0.6015220 0.5910950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8064337991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348506076E-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=6.42D-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= 56 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 0.000207030 -0.000005021 -0.000270973 2 6 0.000207046 0.000005016 -0.000271005 3 6 0.000096713 -0.000007859 -0.000102366 4 6 -0.000025917 0.000004989 0.000055329 5 6 -0.000025904 -0.000004991 0.000055305 6 6 0.000096712 0.000007860 -0.000102347 7 6 0.000313239 0.000007875 -0.000414046 8 6 0.000313221 -0.000007882 -0.000414021 9 1 0.000008621 -0.000000832 -0.000009896 10 1 -0.000013109 -0.000001163 0.000013296 11 1 -0.000013106 0.000001162 0.000013289 12 1 0.000008619 0.000000833 -0.000009893 13 1 0.000026677 0.000000611 -0.000036903 14 1 0.000033950 -0.000000568 -0.000042542 15 16 -0.000542155 -0.000000024 0.000930225 16 8 -0.000739505 0.000000023 0.000547929 17 8 -0.000012786 0.000000010 0.000138094 18 1 0.000026690 -0.000000611 -0.000036914 19 1 0.000033963 0.000000574 -0.000042562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930225 RMS 0.000223836 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 = 0.005292969 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52704 # 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 0.842018 -0.744164 -0.887695 2 6 0 0.842020 0.744161 -0.887695 3 6 0 1.917542 1.416519 -0.138485 4 6 0 2.870834 0.729147 0.519049 5 6 0 2.870833 -0.729154 0.519049 6 6 0 1.917539 -1.416525 -0.138483 7 6 0 -0.088003 -1.471151 -1.529838 8 6 0 -0.088002 1.471150 -1.529836 9 1 0 1.904231 2.506678 -0.145497 10 1 0 3.665918 1.229062 1.070747 11 1 0 3.665914 -1.229071 1.070748 12 1 0 1.904225 -2.506684 -0.145495 13 1 0 -0.097160 -2.551329 -1.535990 14 1 0 -0.895744 1.044311 -2.108181 15 16 0 -2.021494 -0.000002 0.715432 16 8 0 -1.694071 0.000018 2.081029 17 8 0 -3.158230 0.000000 -0.112043 18 1 0 -0.097157 2.551327 -1.535987 19 1 0 -0.895743 -1.044311 -2.108184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.137331 3.487492 4.664318 4.877878 4.043821 14 H 2.776336 2.144643 3.454391 4.603126 4.922866 15 S 3.365041 3.365042 4.272203 4.950263 4.950262 16 O 3.974780 3.974773 4.469504 4.879525 4.879530 17 O 4.142149 4.142150 5.269790 6.105698 6.105697 18 H 3.487492 2.137331 2.701817 4.043821 4.877878 19 H 2.144643 2.776336 4.224923 4.922866 4.603126 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305648 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 H 2.701817 1.080234 4.022494 5.614488 5.936934 14 H 4.224923 2.704528 1.081259 3.718939 5.563135 15 S 4.272200 3.308158 3.308158 4.736662 5.829537 16 O 4.469513 4.216889 4.216875 4.918184 5.591126 17 O 5.269788 3.687916 3.687915 5.649165 7.034100 18 H 4.664318 4.022494 1.080234 2.437419 4.764890 19 H 3.454391 1.081259 2.704528 4.929657 6.006877 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764890 2.437419 0.000000 14 H 6.006877 4.929657 3.727434 0.000000 15 S 5.829535 4.736657 3.909121 3.214140 0.000000 16 O 5.591133 4.918200 4.705562 4.390598 1.404301 17 O 7.034099 5.649162 4.231672 3.192804 1.406016 18 H 5.936934 5.614488 5.102656 1.798957 3.909124 19 H 5.563135 3.718939 1.798957 2.088621 3.214142 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.705541 4.231673 0.000000 19 H 4.390610 3.192806 3.727433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264308 0.5998136 0.5881372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5212040707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121336974883E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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= 56 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 0.000199934 -0.000004962 -0.000260296 2 6 0.000199914 0.000004963 -0.000260258 3 6 0.000093753 -0.000007659 -0.000099224 4 6 -0.000023479 0.000004843 0.000049887 5 6 -0.000023487 -0.000004841 0.000049906 6 6 0.000093759 0.000007656 -0.000099245 7 6 0.000302345 0.000007603 -0.000396442 8 6 0.000302351 -0.000007603 -0.000396456 9 1 0.000008319 -0.000000809 -0.000009525 10 1 -0.000012468 -0.000001127 0.000012324 11 1 -0.000012470 0.000001128 0.000012329 12 1 0.000008322 0.000000808 -0.000009529 13 1 0.000025714 0.000000574 -0.000035224 14 1 0.000032973 -0.000000479 -0.000040743 15 16 -0.000525690 -0.000000027 0.000900588 16 8 -0.000722192 0.000000024 0.000526652 17 8 -0.000006256 0.000000011 0.000131192 18 1 0.000025698 -0.000000575 -0.000035211 19 1 0.000032960 0.000000472 -0.000040724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900588 RMS 0.000216435 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 = 0.005492688 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77135 # 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 0.847446 -0.744153 -0.894716 2 6 0 0.847447 0.744150 -0.894716 3 6 0 1.919994 1.416510 -0.141236 4 6 0 2.870394 0.729148 0.520479 5 6 0 2.870393 -0.729155 0.520479 6 6 0 1.919991 -1.416516 -0.141236 7 6 0 -0.079932 -1.471087 -1.540683 8 6 0 -0.079931 1.471085 -1.540682 9 1 0 1.906901 2.506667 -0.148586 10 1 0 3.663157 1.229056 1.075503 11 1 0 3.663155 -1.229064 1.075504 12 1 0 1.906897 -2.506672 -0.148586 13 1 0 -0.088968 -2.551237 -1.547314 14 1 0 -0.885841 1.043947 -2.121338 15 16 0 -2.026777 -0.000002 0.724461 16 8 0 -1.708659 0.000018 2.092292 17 8 0 -3.158624 0.000001 -0.109688 18 1 0 -0.088966 2.551235 -1.547311 19 1 0 -0.885841 -1.043947 -2.121339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.137359 3.487453 4.664332 4.877962 4.043954 14 H 2.776002 2.144473 3.454318 4.602998 4.922639 15 S 3.381812 3.381813 4.281698 4.955356 4.955355 16 O 4.001210 4.001203 4.490236 4.895913 4.895918 17 O 4.149534 4.149534 5.272557 6.105558 6.105557 18 H 3.487453 2.137359 2.701956 4.043954 4.877962 19 H 2.144473 2.776002 4.224615 4.922639 4.602998 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 2.701956 1.080208 4.022337 5.614474 5.937021 14 H 4.224615 2.704079 1.081249 3.718966 5.563042 15 S 4.281696 3.329440 3.329441 4.745464 5.831738 16 O 4.490247 4.244457 4.244442 4.937317 5.603642 17 O 5.272556 3.700026 3.700025 5.651941 7.032209 18 H 4.664332 4.022337 1.080208 2.437602 4.765054 19 H 3.454318 1.081249 2.704079 4.929303 6.006641 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 4.765054 2.437602 0.000000 14 H 6.006641 4.929303 3.726909 0.000000 15 S 5.831736 4.745460 3.927450 3.238848 0.000000 16 O 5.603649 4.937335 4.730648 4.418313 1.404336 17 O 7.032208 5.651940 4.242448 3.209689 1.406017 18 H 5.937021 5.614474 5.102471 1.799009 3.927451 19 H 5.563042 3.718966 1.799009 2.087894 3.238848 16 17 18 19 16 O 0.000000 17 O 2.636497 0.000000 18 H 4.730626 4.242447 0.000000 19 H 4.418324 3.209690 3.726909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178506 0.5980807 0.5851889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2380809335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291235286E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 56 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 0.000192994 -0.000004901 -0.000249941 2 6 0.000193007 0.000004892 -0.000249973 3 6 0.000090921 -0.000007460 -0.000096288 4 6 -0.000021306 0.000004676 0.000044917 5 6 -0.000021295 -0.000004677 0.000044896 6 6 0.000090923 0.000007461 -0.000096274 7 6 0.000291644 0.000007366 -0.000379490 8 6 0.000291625 -0.000007374 -0.000379464 9 1 0.000008039 -0.000000788 -0.000009189 10 1 -0.000011881 -0.000001094 0.000011429 11 1 -0.000011879 0.000001093 0.000011426 12 1 0.000008037 0.000000788 -0.000009185 13 1 0.000024752 0.000000542 -0.000033608 14 1 0.000031956 -0.000000387 -0.000038946 15 16 -0.000509287 -0.000000036 0.000871723 16 8 -0.000705123 0.000000029 0.000505774 17 8 0.000000135 0.000000016 0.000124775 18 1 0.000024767 -0.000000541 -0.000033617 19 1 0.000031969 0.000000395 -0.000038966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871723 RMS 0.000209224 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 = 0.005718294 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01566 # 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 0.852877 -0.744141 -0.901700 2 6 0 0.852878 0.744138 -0.901699 3 6 0 1.922460 1.416501 -0.144003 4 6 0 2.869993 0.729150 0.521820 5 6 0 2.869992 -0.729157 0.521821 6 6 0 1.922456 -1.416506 -0.144002 7 6 0 -0.071872 -1.471024 -1.551439 8 6 0 -0.071871 1.471023 -1.551436 9 1 0 1.909580 2.506655 -0.151677 10 1 0 3.660454 1.229049 1.080116 11 1 0 3.660451 -1.229057 1.080117 12 1 0 1.909574 -2.506660 -0.151675 13 1 0 -0.080798 -2.551148 -1.558510 14 1 0 -0.875931 1.043604 -2.134428 15 16 0 -2.032069 -0.000003 0.733507 16 8 0 -1.723409 0.000019 2.103543 17 8 0 -3.158911 0.000001 -0.107399 18 1 0 -0.080795 2.551146 -1.558507 19 1 0 -0.875930 -1.043604 -2.134432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.137386 3.487414 4.664344 4.878042 4.044080 14 H 2.775686 2.144314 3.454249 4.602878 4.922426 15 S 3.398611 3.398613 4.291248 4.960514 4.960512 16 O 4.027717 4.027710 4.511124 4.912517 4.912522 17 O 4.156814 4.156815 5.275238 6.105347 6.105347 18 H 3.487414 2.137386 2.702087 4.044080 4.878042 19 H 2.144314 2.775685 4.224324 4.922426 4.602878 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 2.702087 1.080184 4.022187 5.614459 5.937104 14 H 4.224324 2.703654 1.081240 3.718991 5.562955 15 S 4.291244 3.350710 3.350711 4.754313 5.833998 16 O 4.511134 4.272053 4.272037 4.956597 5.616395 17 O 5.275237 3.712005 3.712003 5.654634 7.030255 18 H 4.664344 4.022187 1.080184 2.437774 4.765209 19 H 3.454249 1.081240 2.703653 4.928968 6.006417 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765209 2.437774 0.000000 14 H 6.006418 4.928968 3.726414 0.000000 15 S 5.833995 4.754307 3.945776 3.263560 0.000000 16 O 5.616403 4.956614 4.755761 4.446087 1.404375 17 O 7.030254 5.654632 4.253101 3.226446 1.406021 18 H 5.937103 5.614459 5.102294 1.799058 3.945778 19 H 5.562955 3.718991 1.799058 2.087208 3.263562 16 17 18 19 16 O 0.000000 17 O 2.636082 0.000000 18 H 4.755738 4.253100 0.000000 19 H 4.446100 3.226450 3.726413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094533 0.5963240 0.5822511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9571383111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212078241E-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= 56 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 0.000186196 -0.000004807 -0.000239938 2 6 0.000186181 0.000004811 -0.000239902 3 6 0.000088163 -0.000007273 -0.000093411 4 6 -0.000019302 0.000004537 0.000040251 5 6 -0.000019310 -0.000004536 0.000040268 6 6 0.000088170 0.000007270 -0.000093434 7 6 0.000280996 0.000007146 -0.000362933 8 6 0.000281000 -0.000007145 -0.000362946 9 1 0.000007767 -0.000000768 -0.000008868 10 1 -0.000011324 -0.000001065 0.000010577 11 1 -0.000011325 0.000001066 0.000010581 12 1 0.000007771 0.000000767 -0.000008874 13 1 0.000023827 0.000000515 -0.000032067 14 1 0.000030941 -0.000000327 -0.000037218 15 16 -0.000492792 -0.000000039 0.000843309 16 8 -0.000688108 0.000000030 0.000485203 17 8 0.000006407 0.000000017 0.000118661 18 1 0.000023811 -0.000000516 -0.000032059 19 1 0.000030930 0.000000317 -0.000037200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843309 RMS 0.000202129 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 = 0.005963032 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25997 # 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 0.858310 -0.744129 -0.908647 2 6 0 0.858311 0.744126 -0.908646 3 6 0 1.924939 1.416491 -0.146786 4 6 0 2.869629 0.729151 0.523076 5 6 0 2.869628 -0.729157 0.523076 6 6 0 1.924937 -1.416497 -0.146786 7 6 0 -0.063826 -1.470964 -1.562102 8 6 0 -0.063825 1.470962 -1.562100 9 1 0 1.912267 2.506643 -0.154771 10 1 0 3.657805 1.229043 1.084590 11 1 0 3.657802 -1.229051 1.084591 12 1 0 1.912263 -2.506649 -0.154772 13 1 0 -0.072651 -2.551062 -1.569581 14 1 0 -0.866021 1.043277 -2.147445 15 16 0 -2.037369 -0.000003 0.742571 16 8 0 -1.738324 0.000020 2.114779 17 8 0 -3.159083 0.000001 -0.105174 18 1 0 -0.072649 2.551060 -1.569578 19 1 0 -0.866021 -1.043278 -2.147447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.137412 3.487376 4.664354 4.878117 4.044201 14 H 2.775385 2.144163 3.454184 4.602765 4.922224 15 S 3.415435 3.415436 4.300848 4.965730 4.965729 16 O 4.054303 4.054295 4.532170 4.929340 4.929345 17 O 4.163982 4.163982 5.277827 6.105058 6.105058 18 H 3.487376 2.137412 2.702211 4.044201 4.878117 19 H 2.144163 2.775385 4.224047 4.922224 4.602765 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 2.702211 1.080161 4.022041 5.614443 5.937181 14 H 4.224047 2.703248 1.081232 3.719016 5.562873 15 S 4.300846 3.371959 3.371960 4.763205 5.836311 16 O 4.532183 4.299673 4.299658 4.976027 5.629387 17 O 5.277827 3.723841 3.723839 5.657235 7.028232 18 H 4.664354 4.022041 1.080161 2.437939 4.765357 19 H 3.454184 1.081232 2.703248 4.928649 6.006206 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765357 2.437938 0.000000 14 H 6.006206 4.928649 3.725941 0.000000 15 S 5.836309 4.763201 3.964097 3.288264 0.000000 16 O 5.629395 4.976046 4.780900 4.473909 1.404416 17 O 7.028231 5.657235 4.263623 3.243059 1.406028 18 H 5.937181 5.614443 5.102123 1.799105 3.964099 19 H 5.562873 3.719015 1.799105 2.086555 3.288264 16 17 18 19 16 O 0.000000 17 O 2.635668 0.000000 18 H 4.780876 4.263620 0.000000 19 H 4.473920 3.243061 3.725941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012384 0.5945444 0.5793248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784462443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_irc.chk" B after Tr= 0.000376 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124099980733E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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= 56 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 0.000179409 -0.000004745 -0.000230054 2 6 0.000179418 0.000004736 -0.000230081 3 6 0.000085453 -0.000007095 -0.000090623 4 6 -0.000017450 0.000004426 0.000035882 5 6 -0.000017441 -0.000004427 0.000035864 6 6 0.000085454 0.000007096 -0.000090606 7 6 0.000270366 0.000006934 -0.000346702 8 6 0.000270347 -0.000006943 -0.000346678 9 1 0.000007514 -0.000000748 -0.000008571 10 1 -0.000010794 -0.000001036 0.000009772 11 1 -0.000010793 0.000001036 0.000009769 12 1 0.000007511 0.000000748 -0.000008566 13 1 0.000022873 0.000000494 -0.000030552 14 1 0.000029879 -0.000000256 -0.000035476 15 16 -0.000476188 -0.000000043 0.000815180 16 8 -0.000671008 0.000000033 0.000464746 17 8 0.000012673 0.000000018 0.000112743 18 1 0.000022887 -0.000000494 -0.000030557 19 1 0.000029890 0.000000266 -0.000035492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815180 RMS 0.000195098 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 = 0.006243276 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50428 # 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 0.863743 -0.744117 -0.915557 2 6 0 0.863744 0.744113 -0.915557 3 6 0 1.927436 1.416482 -0.149589 4 6 0 2.869303 0.729151 0.524246 5 6 0 2.869302 -0.729158 0.524246 6 6 0 1.927432 -1.416487 -0.149588 7 6 0 -0.055800 -1.470904 -1.572671 8 6 0 -0.055800 1.470902 -1.572668 9 1 0 1.914968 2.506631 -0.157877 10 1 0 3.655210 1.229036 1.088926 11 1 0 3.655208 -1.229045 1.088927 12 1 0 1.914962 -2.506637 -0.157875 13 1 0 -0.064533 -2.550979 -1.580529 14 1 0 -0.856123 1.042966 -2.160373 15 16 0 -2.042672 -0.000004 0.751652 16 8 0 -1.753410 0.000021 2.126001 17 8 0 -3.159131 0.000002 -0.103017 18 1 0 -0.064531 2.550977 -1.580525 19 1 0 -0.856122 -1.042966 -2.160378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.137437 3.487337 4.664362 4.878189 4.044316 14 H 2.775099 2.144021 3.454123 4.602658 4.922032 15 S 3.432279 3.432281 4.310501 4.971004 4.971002 16 O 4.080969 4.080961 4.553383 4.946386 4.946391 17 O 4.171026 4.171025 5.280317 6.104682 6.104681 18 H 3.487337 2.137437 2.702330 4.044316 4.878188 19 H 2.144021 2.775098 4.223783 4.922032 4.602658 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 2.702330 1.080139 4.021898 5.614426 5.937255 14 H 4.223783 2.702860 1.081224 3.719039 5.562796 15 S 4.310497 3.393182 3.393183 4.772146 5.838678 16 O 4.553395 4.327317 4.327300 4.995617 5.642622 17 O 5.280316 3.735520 3.735517 5.659742 7.026130 18 H 4.664362 4.021898 1.080139 2.438095 4.765498 19 H 3.454123 1.081224 2.702860 4.928345 6.006004 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765498 2.438096 0.000000 14 H 6.006004 4.928345 3.725490 0.000000 15 S 5.838675 4.772139 3.982408 3.312940 0.000000 16 O 5.642630 4.995636 4.806066 4.501762 1.404460 17 O 7.026130 5.659741 4.274000 3.259499 1.406037 18 H 5.937255 5.614426 5.101956 1.799150 3.982411 19 H 5.562796 3.719039 1.799150 2.085931 3.312943 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.806041 4.273997 0.000000 19 H 4.501776 3.259504 3.725489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932060 0.5927425 0.5764109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4020766448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955184201E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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= 56 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 0.000172632 -0.000004639 -0.000220315 2 6 0.000172619 0.000004643 -0.000220284 3 6 0.000082757 -0.000006918 -0.000087826 4 6 -0.000015669 0.000004314 0.000031697 5 6 -0.000015676 -0.000004313 0.000031712 6 6 0.000082763 0.000006915 -0.000087847 7 6 0.000259646 0.000006728 -0.000330631 8 6 0.000259651 -0.000006724 -0.000330641 9 1 0.000007258 -0.000000731 -0.000008275 10 1 -0.000010274 -0.000001009 0.000008991 11 1 -0.000010275 0.000001009 0.000008993 12 1 0.000007262 0.000000730 -0.000008281 13 1 0.000021952 0.000000473 -0.000029084 14 1 0.000028804 -0.000000215 -0.000033778 15 16 -0.000459432 -0.000000046 0.000787164 16 8 -0.000653720 0.000000034 0.000444305 17 8 0.000018969 0.000000019 0.000106946 18 1 0.000021936 -0.000000474 -0.000029080 19 1 0.000028795 0.000000204 -0.000033765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787164 RMS 0.000188089 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 = 0.006553542 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74859 # 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 0.869176 -0.744104 -0.922430 2 6 0 0.869176 0.744100 -0.922429 3 6 0 1.929947 1.416472 -0.152412 4 6 0 2.869015 0.729152 0.525330 5 6 0 2.869014 -0.729159 0.525330 6 6 0 1.929945 -1.416477 -0.152413 7 6 0 -0.047798 -1.470846 -1.583141 8 6 0 -0.047797 1.470843 -1.583139 9 1 0 1.917680 2.506619 -0.160993 10 1 0 3.652672 1.229030 1.093124 11 1 0 3.652670 -1.229038 1.093125 12 1 0 1.917676 -2.506624 -0.160994 13 1 0 -0.056446 -2.550898 -1.591351 14 1 0 -0.846244 1.042666 -2.173205 15 16 0 -2.047977 -0.000004 0.760752 16 8 0 -1.768674 0.000021 2.137207 17 8 0 -3.159045 0.000002 -0.100933 18 1 0 -0.056445 2.550896 -1.591348 19 1 0 -0.846244 -1.042667 -2.173207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.137460 3.487298 4.664368 4.878257 4.044427 14 H 2.774825 2.143886 3.454066 4.602557 4.921849 15 S 3.449139 3.449141 4.320203 4.976334 4.976332 16 O 4.107718 4.107710 4.574766 4.963662 4.963668 17 O 4.177932 4.177931 5.282696 6.104210 6.104210 18 H 3.487298 2.137460 2.702445 4.044427 4.878257 19 H 2.143886 2.774825 4.223531 4.921849 4.602557 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 2.702444 1.080118 4.021759 5.614408 5.937325 14 H 4.223531 2.702487 1.081218 3.719063 5.562723 15 S 4.320200 3.414370 3.414372 4.781130 5.841095 16 O 4.574780 4.354980 4.354963 5.015372 5.656109 17 O 5.282697 3.747025 3.747022 5.662144 7.023943 18 H 4.664368 4.021759 1.080118 2.438246 4.765634 19 H 3.454066 1.081218 2.702487 4.928054 6.005812 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765634 2.438246 0.000000 14 H 6.005812 4.928054 3.725055 0.000000 15 S 5.841093 4.781126 4.000705 3.337578 0.000000 16 O 5.656118 5.015394 4.831259 4.529639 1.404506 17 O 7.023944 5.662145 4.284222 3.275745 1.406050 18 H 5.937325 5.614408 5.101793 1.799193 4.000708 19 H 5.562723 3.719063 1.799193 2.085334 3.337578 16 17 18 19 16 O 0.000000 17 O 2.634844 0.000000 18 H 4.831232 4.284218 0.000000 19 H 4.529652 3.275749 3.725055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853564 0.5909190 0.5735101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1281024047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125777763242E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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= 56 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 0.000165786 -0.000004560 -0.000210570 2 6 0.000165796 0.000004550 -0.000210596 3 6 0.000080068 -0.000006740 -0.000085068 4 6 -0.000013953 0.000004206 0.000027716 5 6 -0.000013944 -0.000004207 0.000027699 6 6 0.000080071 0.000006741 -0.000085054 7 6 0.000248843 0.000006512 -0.000314707 8 6 0.000248822 -0.000006523 -0.000314682 9 1 0.000007013 -0.000000711 -0.000007994 10 1 -0.000009762 -0.000000982 0.000008240 11 1 -0.000009761 0.000000981 0.000008240 12 1 0.000007009 0.000000711 -0.000007987 13 1 0.000020996 0.000000456 -0.000027630 14 1 0.000027681 -0.000000157 -0.000032065 15 16 -0.000442523 -0.000000048 0.000759147 16 8 -0.000636175 0.000000036 0.000423796 17 8 0.000025330 0.000000019 0.000101225 18 1 0.000021009 -0.000000455 -0.000027631 19 1 0.000027692 0.000000168 -0.000032080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759147 RMS 0.000181075 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 = 0.006905595 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99289 # 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 0.874604 -0.744091 -0.929263 2 6 0 0.874604 0.744087 -0.929262 3 6 0 1.932477 1.416462 -0.155259 4 6 0 2.868768 0.729152 0.526325 5 6 0 2.868766 -0.729159 0.526325 6 6 0 1.932474 -1.416468 -0.155259 7 6 0 -0.039824 -1.470788 -1.593510 8 6 0 -0.039824 1.470786 -1.593506 9 1 0 1.920409 2.506607 -0.164128 10 1 0 3.650195 1.229024 1.097181 11 1 0 3.650192 -1.229032 1.097182 12 1 0 1.920404 -2.506612 -0.164126 13 1 0 -0.048396 -2.550818 -1.602049 14 1 0 -0.836397 1.042379 -2.185923 15 16 0 -2.053281 -0.000005 0.769871 16 8 0 -1.784123 0.000022 2.148396 17 8 0 -3.158814 0.000003 -0.098928 18 1 0 -0.048395 2.550816 -1.602044 19 1 0 -0.836395 -1.042380 -2.185928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 H 2.137483 3.487259 4.664373 4.878322 4.044534 14 H 2.774562 2.143759 3.454012 4.602461 4.921674 15 S 3.466010 3.466012 4.329955 4.981721 4.981719 16 O 4.134552 4.134543 4.596330 4.981179 4.981185 17 O 4.184685 4.184684 5.284957 6.103634 6.103634 18 H 3.487259 2.137483 2.702554 4.044534 4.878322 19 H 2.143758 2.774562 4.223289 4.921674 4.602461 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 2.702555 1.080098 4.021622 5.614389 5.937392 14 H 4.223289 2.702127 1.081212 3.719086 5.562654 15 S 4.329951 3.435518 3.435519 4.790164 5.843567 16 O 4.596342 4.382662 4.382643 5.035305 5.669860 17 O 5.284958 3.758338 3.758333 5.664435 7.021664 18 H 4.664373 4.021622 1.080098 2.438391 4.765765 19 H 3.454012 1.081212 2.702127 4.927774 6.005628 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765766 2.438391 0.000000 14 H 6.005628 4.927774 3.724637 0.000000 15 S 5.843564 4.790157 4.018982 3.362156 0.000000 16 O 5.669868 5.035325 4.856477 4.557523 1.404555 17 O 7.021664 5.664436 4.294271 3.291765 1.406064 18 H 5.937392 5.614389 5.101634 1.799234 4.018985 19 H 5.562654 3.719087 1.799234 2.084759 3.362158 16 17 18 19 16 O 0.000000 17 O 2.634433 0.000000 18 H 4.856449 4.294265 0.000000 19 H 4.557538 3.291772 3.724637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776905 0.5890742 0.5706232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565990941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567686862E-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= 56 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 0.000158892 -0.000004439 -0.000200888 2 6 0.000158880 0.000004443 -0.000200857 3 6 0.000077361 -0.000006556 -0.000082250 4 6 -0.000012233 0.000004087 0.000023846 5 6 -0.000012239 -0.000004087 0.000023860 6 6 0.000077364 0.000006553 -0.000082267 7 6 0.000237892 0.000006297 -0.000298828 8 6 0.000237896 -0.000006292 -0.000298836 9 1 0.000006762 -0.000000692 -0.000007704 10 1 -0.000009249 -0.000000953 0.000007507 11 1 -0.000009248 0.000000954 0.000007505 12 1 0.000006767 0.000000692 -0.000007711 13 1 0.000020062 0.000000438 -0.000026199 14 1 0.000026547 -0.000000127 -0.000030389 15 16 -0.000425491 -0.000000052 0.000731064 16 8 -0.000618321 0.000000037 0.000403167 17 8 0.000031774 0.000000021 0.000095552 18 1 0.000020046 -0.000000439 -0.000026196 19 1 0.000026538 0.000000114 -0.000030376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731064 RMS 0.000174043 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 = 0.007302501 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23720 # 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 0.880026 -0.744078 -0.936055 2 6 0 0.880026 0.744074 -0.936054 3 6 0 1.935024 1.416452 -0.158129 4 6 0 2.868564 0.729152 0.527229 5 6 0 2.868563 -0.729159 0.527229 6 6 0 1.935022 -1.416458 -0.158130 7 6 0 -0.031885 -1.470731 -1.603771 8 6 0 -0.031885 1.470728 -1.603768 9 1 0 1.923154 2.506595 -0.167278 10 1 0 3.647782 1.229018 1.101093 11 1 0 3.647780 -1.229026 1.101093 12 1 0 1.923151 -2.506600 -0.167278 13 1 0 -0.040387 -2.550741 -1.612617 14 1 0 -0.826589 1.042101 -2.198521 15 16 0 -2.058582 -0.000006 0.779012 16 8 0 -1.799768 0.000023 2.159567 17 8 0 -3.158424 0.000003 -0.097009 18 1 0 -0.040387 2.550738 -1.612613 19 1 0 -0.826588 -1.042103 -2.198525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962771 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.137505 3.487220 4.664376 4.878385 4.044638 14 H 2.774309 2.143637 3.453961 4.602370 4.921507 15 S 3.482888 3.482890 4.339756 4.987167 4.987166 16 O 4.161472 4.161463 4.618080 4.998948 4.998955 17 O 4.191269 4.191267 5.287086 6.102944 6.102944 18 H 3.487220 2.137505 2.702661 4.044638 4.878385 19 H 2.143637 2.774309 4.223057 4.921507 4.602370 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305175 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 2.702661 1.080080 4.021488 5.614369 5.937456 14 H 4.223057 2.701779 1.081207 3.719110 5.562588 15 S 4.339752 3.456615 3.456616 4.799243 5.846095 16 O 4.618095 4.410356 4.410337 5.055418 5.683889 17 O 5.287088 3.769435 3.769430 5.666602 7.019285 18 H 4.664376 4.021488 1.080080 2.438531 4.765892 19 H 3.453961 1.081207 2.701779 4.927505 6.005452 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765892 2.438531 0.000000 14 H 6.005452 4.927504 3.724233 0.000000 15 S 5.846092 4.799237 4.037233 3.386665 0.000000 16 O 5.683899 5.055442 4.881720 4.585405 1.404606 17 O 7.019286 5.666605 4.304128 3.307534 1.406082 18 H 5.937456 5.614369 5.101479 1.799274 4.037236 19 H 5.562588 3.719110 1.799274 2.084204 3.386665 16 17 18 19 16 O 0.000000 17 O 2.634024 0.000000 18 H 4.881691 4.304122 0.000000 19 H 4.585419 3.307539 3.724233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702096 0.5872086 0.5677510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5876463752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127324870751E-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=6.49D-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= 56 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 0.000151896 -0.000004338 -0.000191136 2 6 0.000151901 0.000004328 -0.000191158 3 6 0.000074642 -0.000006363 -0.000079441 4 6 -0.000010524 0.000003973 0.000020130 5 6 -0.000010516 -0.000003973 0.000020115 6 6 0.000074646 0.000006364 -0.000079430 7 6 0.000226839 0.000006065 -0.000283039 8 6 0.000226818 -0.000006076 -0.000283015 9 1 0.000006518 -0.000000673 -0.000007427 10 1 -0.000008730 -0.000000926 0.000006791 11 1 -0.000008731 0.000000926 0.000006793 12 1 0.000006515 0.000000673 -0.000007420 13 1 0.000019093 0.000000422 -0.000024778 14 1 0.000025362 -0.000000076 -0.000028691 15 16 -0.000408348 -0.000000054 0.000702869 16 8 -0.000600151 0.000000040 0.000382392 17 8 0.000038290 0.000000021 0.000089928 18 1 0.000019106 -0.000000421 -0.000024778 19 1 0.000025372 0.000000088 -0.000028705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702869 RMS 0.000166986 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 = 0.007754375 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48151 # 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 0.885438 -0.744065 -0.942801 2 6 0 0.885438 0.744061 -0.942800 3 6 0 1.937592 1.416443 -0.161026 4 6 0 2.868409 0.729152 0.528037 5 6 0 2.868408 -0.729159 0.528038 6 6 0 1.937590 -1.416448 -0.161025 7 6 0 -0.023987 -1.470674 -1.613918 8 6 0 -0.023987 1.470672 -1.613914 9 1 0 1.925919 2.506583 -0.170450 10 1 0 3.645442 1.229012 1.104851 11 1 0 3.645439 -1.229020 1.104852 12 1 0 1.925914 -2.506588 -0.170449 13 1 0 -0.032425 -2.550664 -1.623053 14 1 0 -0.816835 1.041834 -2.210981 15 16 0 -2.063880 -0.000007 0.788174 16 8 0 -1.815618 0.000025 2.170719 17 8 0 -3.157862 0.000004 -0.095185 18 1 0 -0.032425 2.550662 -1.623048 19 1 0 -0.816832 -1.041835 -2.210987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441642 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.137526 3.487181 4.664379 4.878445 4.044738 14 H 2.774067 2.143522 3.453913 4.602283 4.921346 15 S 3.499767 3.499769 4.349608 4.992676 4.992674 16 O 4.188482 4.188472 4.640029 5.016986 5.016992 17 O 4.197661 4.197660 5.289072 6.102131 6.102131 18 H 3.487181 2.137526 2.702763 4.044738 4.878445 19 H 2.143521 2.774066 4.222833 4.921346 4.602283 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 2.702763 1.080062 4.021355 5.614349 5.937518 14 H 4.222833 2.701442 1.081202 3.719133 5.562526 15 S 4.349603 3.477654 3.477655 4.808372 5.848686 16 O 4.640043 4.438061 4.438039 5.075727 5.698216 17 O 5.289073 3.780294 3.780287 5.668635 7.016801 18 H 4.664379 4.021356 1.080062 2.438666 4.766015 19 H 3.453913 1.081202 2.701442 4.927244 6.005282 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.766015 2.438667 0.000000 14 H 6.005282 4.927245 3.723842 0.000000 15 S 5.848682 4.808364 4.055451 3.411082 0.000000 16 O 5.698226 5.075750 4.906985 4.613267 1.404659 17 O 7.016801 5.668637 4.313774 3.323012 1.406101 18 H 5.937518 5.614349 5.101326 1.799313 4.055454 19 H 5.562526 3.719133 1.799313 2.083669 3.411085 16 17 18 19 16 O 0.000000 17 O 2.633617 0.000000 18 H 4.906954 4.313766 0.000000 19 H 4.613285 3.323021 3.723842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629158 0.5853225 0.5648942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3213307335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049219329E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 56 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 0.000144846 -0.000004210 -0.000181432 2 6 0.000144834 0.000004213 -0.000181401 3 6 0.000071904 -0.000006166 -0.000076567 4 6 -0.000008774 0.000003853 0.000016502 5 6 -0.000008780 -0.000003854 0.000016514 6 6 0.000071907 0.000006164 -0.000076583 7 6 0.000215636 0.000005832 -0.000267264 8 6 0.000215639 -0.000005826 -0.000267272 9 1 0.000006267 -0.000000652 -0.000007135 10 1 -0.000008206 -0.000000894 0.000006096 11 1 -0.000008205 0.000000895 0.000006094 12 1 0.000006271 0.000000652 -0.000007143 13 1 0.000018146 0.000000404 -0.000023372 14 1 0.000024169 -0.000000053 -0.000027033 15 16 -0.000391170 -0.000000057 0.000674570 16 8 -0.000581654 0.000000041 0.000361454 17 8 0.000044877 0.000000023 0.000084363 18 1 0.000018131 -0.000000406 -0.000023371 19 1 0.000024161 0.000000041 -0.000027021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674570 RMS 0.000159910 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 = 0.008271779 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72582 # 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 0.890837 -0.744051 -0.949498 2 6 0 0.890837 0.744047 -0.949497 3 6 0 1.940180 1.416433 -0.163948 4 6 0 2.868307 0.729152 0.528746 5 6 0 2.868306 -0.729159 0.528746 6 6 0 1.940179 -1.416439 -0.163949 7 6 0 -0.016137 -1.470619 -1.623943 8 6 0 -0.016137 1.470616 -1.623939 9 1 0 1.928702 2.506571 -0.173642 10 1 0 3.643183 1.229006 1.108450 11 1 0 3.643181 -1.229014 1.108450 12 1 0 1.928699 -2.506576 -0.173643 13 1 0 -0.024516 -2.550590 -1.633350 14 1 0 -0.807143 1.041575 -2.223292 15 16 0 -2.069172 -0.000007 0.797359 16 8 0 -1.831687 0.000026 2.181852 17 8 0 -3.157110 0.000005 -0.093465 18 1 0 -0.024516 2.550587 -1.633345 19 1 0 -0.807141 -1.041577 -2.223296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.137547 3.487142 4.664381 4.878503 4.044835 14 H 2.773832 2.143411 3.453868 4.602201 4.921192 15 S 3.516641 3.516643 4.359510 4.998252 4.998250 16 O 4.215583 4.215572 4.662185 5.035308 5.035316 17 O 4.203842 4.203840 5.290899 6.101185 6.101186 18 H 3.487142 2.137547 2.702862 4.044835 4.878503 19 H 2.143411 2.773832 4.222618 4.921192 4.602201 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 2.702862 1.080045 4.021226 5.614328 5.937577 14 H 4.222618 2.701116 1.081198 3.719157 5.562466 15 S 4.359505 3.498622 3.498625 4.817548 5.851346 16 O 4.662202 4.465769 4.465748 5.096238 5.712861 17 O 5.290901 3.790886 3.790879 5.670519 7.014202 18 H 4.664381 4.021226 1.080045 2.438797 4.766134 19 H 3.453867 1.081198 2.701116 4.926994 6.005119 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766134 2.438797 0.000000 14 H 6.005119 4.926994 3.723464 0.000000 15 S 5.851343 4.817542 4.073627 3.435396 0.000000 16 O 5.712872 5.096264 4.932268 4.641100 1.404713 17 O 7.014203 5.670523 4.323185 3.338170 1.406121 18 H 5.937577 5.614328 5.101177 1.799350 4.073631 19 H 5.562466 3.719157 1.799350 2.083151 3.435396 16 17 18 19 16 O 0.000000 17 O 2.633213 0.000000 18 H 4.932236 4.323176 0.000000 19 H 4.641116 3.338177 3.723464 0.000000 Symmetry turned off 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 0.5834160 0.5620536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0577434377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740671360E-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= 56 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 0.000137705 -0.000004085 -0.000171662 2 6 0.000137711 0.000004076 -0.000171684 3 6 0.000069155 -0.000005951 -0.000073687 4 6 -0.000007005 0.000003728 0.000013013 5 6 -0.000006994 -0.000003727 0.000012995 6 6 0.000069159 0.000005951 -0.000073676 7 6 0.000204359 0.000005571 -0.000251596 8 6 0.000204338 -0.000005582 -0.000251573 9 1 0.000006022 -0.000000630 -0.000006856 10 1 -0.000007668 -0.000000864 0.000005414 11 1 -0.000007668 0.000000863 0.000005415 12 1 0.000006020 0.000000631 -0.000006851 13 1 0.000017166 0.000000388 -0.000021977 14 1 0.000022933 -0.000000009 -0.000025358 15 16 -0.000374009 -0.000000059 0.000646177 16 8 -0.000562857 0.000000042 0.000340363 17 8 0.000051514 0.000000023 0.000078890 18 1 0.000017178 -0.000000387 -0.000021976 19 1 0.000022942 0.000000021 -0.000025371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646177 RMS 0.000152823 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 = 0.008865314 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97013 # 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 0.896219 -0.744038 -0.956142 2 6 0 0.896219 0.744033 -0.956141 3 6 0 1.942793 1.416424 -0.166899 4 6 0 2.868265 0.729152 0.529347 5 6 0 2.868264 -0.729159 0.529348 6 6 0 1.942790 -1.416429 -0.166899 7 6 0 -0.008342 -1.470565 -1.633838 8 6 0 -0.008343 1.470562 -1.633833 9 1 0 1.931509 2.506558 -0.176858 10 1 0 3.641016 1.228999 1.111876 11 1 0 3.641014 -1.229007 1.111877 12 1 0 1.931505 -2.506564 -0.176858 13 1 0 -0.016667 -2.550517 -1.643501 14 1 0 -0.797530 1.041325 -2.235435 15 16 0 -2.074458 -0.000008 0.806569 16 8 0 -1.847987 0.000027 2.192961 17 8 0 -3.156153 0.000005 -0.091860 18 1 0 -0.016668 2.550515 -1.643494 19 1 0 -0.797526 -1.041326 -2.235441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499355 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 H 2.137567 3.487104 4.664382 4.878559 4.044929 14 H 2.773607 2.143306 3.453825 4.602122 4.921045 15 S 3.533504 3.533506 4.369465 5.003903 5.003900 16 O 4.242776 4.242765 4.684563 5.053936 5.053944 17 O 4.209787 4.209784 5.292554 6.100097 6.100097 18 H 3.487104 2.137567 2.702958 4.044928 4.878559 19 H 2.143306 2.773607 4.222410 4.921044 4.602122 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393749 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 2.702958 1.080028 4.021100 5.614307 5.937634 14 H 4.222411 2.700801 1.081195 3.719179 5.562410 15 S 4.369459 3.519511 3.519513 4.826777 5.854086 16 O 4.684579 4.493477 4.493453 5.116965 5.727851 17 O 5.292556 3.801183 3.801174 5.672243 7.011485 18 H 4.664382 4.021100 1.080028 2.438923 4.766248 19 H 3.453825 1.081195 2.700801 4.926752 6.004962 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766249 2.438924 0.000000 14 H 6.004962 4.926752 3.723099 0.000000 15 S 5.854082 4.826768 4.091753 3.459582 0.000000 16 O 5.727862 5.116991 4.957565 4.668881 1.404768 17 O 7.011486 5.672246 4.332335 3.352963 1.406143 18 H 5.937634 5.614307 5.101032 1.799386 4.091757 19 H 5.562410 3.719180 1.799386 2.082652 3.459584 16 17 18 19 16 O 0.000000 17 O 2.632814 0.000000 18 H 4.957530 4.332324 0.000000 19 H 4.668901 3.352974 3.723099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488996 0.5814892 0.5592300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969860443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399221029E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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= 56 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 0.000130534 -0.000003938 -0.000161951 2 6 0.000130525 0.000003943 -0.000161923 3 6 0.000066394 -0.000005727 -0.000070745 4 6 -0.000005172 0.000003596 0.000009599 5 6 -0.000005179 -0.000003597 0.000009612 6 6 0.000066401 0.000005726 -0.000070764 7 6 0.000192980 0.000005315 -0.000235990 8 6 0.000192979 -0.000005310 -0.000235994 9 1 0.000005770 -0.000000608 -0.000006561 10 1 -0.000007120 -0.000000829 0.000004755 11 1 -0.000007118 0.000000829 0.000004753 12 1 0.000005775 0.000000607 -0.000006568 13 1 0.000016211 0.000000369 -0.000020598 14 1 0.000021696 0.000000008 -0.000023726 15 16 -0.000356917 -0.000000063 0.000617717 16 8 -0.000543809 0.000000044 0.000319129 17 8 0.000058167 0.000000026 0.000073568 18 1 0.000016196 -0.000000370 -0.000020598 19 1 0.000021687 -0.000000021 -0.000023714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617717 RMS 0.000145741 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 = 0.009551870 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21443 # 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 0.901581 -0.744024 -0.962726 2 6 0 0.901581 0.744020 -0.962725 3 6 0 1.945429 1.416414 -0.169878 4 6 0 2.868291 0.729152 0.529836 5 6 0 2.868291 -0.729159 0.529836 6 6 0 1.945428 -1.416420 -0.169879 7 6 0 -0.000612 -1.470512 -1.643592 8 6 0 -0.000613 1.470509 -1.643588 9 1 0 1.934337 2.506546 -0.180097 10 1 0 3.638953 1.228993 1.115121 11 1 0 3.638952 -1.229001 1.115120 12 1 0 1.934335 -2.506552 -0.180099 13 1 0 -0.008887 -2.550447 -1.653496 14 1 0 -0.788006 1.041083 -2.247396 15 16 0 -2.079737 -0.000009 0.815803 16 8 0 -1.864533 0.000029 2.204046 17 8 0 -3.154973 0.000006 -0.090383 18 1 0 -0.008889 2.550444 -1.653490 19 1 0 -0.788004 -1.041086 -2.247401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090237 2.129649 3.441811 10 H 3.962758 3.470713 2.134098 1.089183 2.184225 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129649 13 H 2.137587 3.487066 4.664382 4.878613 4.045019 14 H 2.773390 2.143206 3.453784 4.602047 4.920903 15 S 3.550349 3.550351 4.379473 5.009634 5.009632 16 O 4.270064 4.270052 4.707173 5.072892 5.072900 17 O 4.215470 4.215467 5.294018 6.098855 6.098857 18 H 3.487066 2.137587 2.703051 4.045019 4.878613 19 H 2.143206 2.773390 4.222211 4.920903 4.602047 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393739 5.305116 4.573319 2.493079 0.000000 11 H 2.134098 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 2.703051 1.080012 4.020976 5.614286 5.937688 14 H 4.222211 2.700496 1.081193 3.719202 5.562355 15 S 4.379468 3.540305 3.540308 4.836055 5.856915 16 O 4.707192 4.521174 4.521150 5.137916 5.743211 17 O 5.294022 3.811151 3.811142 5.673788 7.008643 18 H 4.664382 4.020976 1.080012 2.439045 4.766360 19 H 3.453784 1.081193 2.700496 4.926518 6.004811 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.766359 2.439045 0.000000 14 H 6.004811 4.926518 3.722746 0.000000 15 S 5.856911 4.836047 4.109816 3.483623 0.000000 16 O 5.743224 5.137947 4.982869 4.696599 1.404825 17 O 7.008645 5.673794 4.341197 3.367355 1.406167 18 H 5.937688 5.614286 5.100891 1.799422 4.109821 19 H 5.562355 3.719202 1.799422 2.082169 3.483623 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.982832 4.341184 0.000000 19 H 4.696617 3.367364 3.722746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421847 0.5795423 0.5564239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391701634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130024944277E-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=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000123325 -0.000003797 -0.000152231 2 6 0.000123328 0.000003786 -0.000152251 3 6 0.000063636 -0.000005484 -0.000067811 4 6 -0.000003304 0.000003443 0.000006338 5 6 -0.000003295 -0.000003443 0.000006322 6 6 0.000063642 0.000005484 -0.000067804 7 6 0.000181581 0.000005032 -0.000220543 8 6 0.000181561 -0.000005041 -0.000220521 9 1 0.000005526 -0.000000583 -0.000006278 10 1 -0.000006559 -0.000000793 0.000004113 11 1 -0.000006560 0.000000792 0.000004116 12 1 0.000005524 0.000000583 -0.000006273 13 1 0.000015227 0.000000351 -0.000019235 14 1 0.000020420 0.000000048 -0.000022085 15 16 -0.000340001 -0.000000068 0.000589272 16 8 -0.000524534 0.000000045 0.000297773 17 8 0.000064812 0.000000030 0.000068429 18 1 0.000015239 -0.000000350 -0.000019232 19 1 0.000020431 -0.000000035 -0.000022098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589272 RMS 0.000138687 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 = 0.010348083 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45874 # 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 0.906917 -0.744011 -0.969245 2 6 0 0.906917 0.744006 -0.969244 3 6 0 1.948094 1.416405 -0.172889 4 6 0 2.868395 0.729151 0.530203 5 6 0 2.868393 -0.729158 0.530203 6 6 0 1.948092 -1.416410 -0.172889 7 6 0 0.007045 -1.470460 -1.653194 8 6 0 0.007042 1.470457 -1.653188 9 1 0 1.937194 2.506534 -0.183362 10 1 0 3.637009 1.228987 1.118168 11 1 0 3.637007 -1.228995 1.118168 12 1 0 1.937190 -2.506540 -0.183362 13 1 0 -0.001185 -2.550378 -1.663326 14 1 0 -0.778592 1.040851 -2.259153 15 16 0 -2.085007 -0.000011 0.825062 16 8 0 -1.881342 0.000030 2.215102 17 8 0 -3.153548 0.000007 -0.089045 18 1 0 -0.001187 2.550376 -1.663318 19 1 0 -0.778587 -1.040853 -2.259160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.137606 3.487029 4.664382 4.878665 4.045107 14 H 2.773181 2.143110 3.453745 4.601975 4.920766 15 S 3.567167 3.567170 4.389538 5.015457 5.015453 16 O 4.297447 4.297435 4.730031 5.092200 5.092208 17 O 4.220864 4.220860 5.295278 6.097452 6.097453 18 H 3.487029 2.137606 2.703140 4.045107 4.878664 19 H 2.143110 2.773180 4.222018 4.920766 4.601975 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393729 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457981 12 H 1.090234 2.638054 4.658580 5.013074 4.305523 13 H 2.703140 1.079997 4.020857 5.614265 5.937741 14 H 4.222018 2.700203 1.081192 3.719224 5.562304 15 S 4.389531 3.560990 3.560992 4.845388 5.859848 16 O 4.730050 4.548853 4.548826 5.159109 5.758975 17 O 5.295282 3.820757 3.820746 5.675141 7.005671 18 H 4.664382 4.020857 1.079997 2.439162 4.766466 19 H 3.453745 1.081192 2.700202 4.926293 6.004666 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766467 2.439162 0.000000 14 H 6.004666 4.926293 3.722405 0.000000 15 S 5.859843 4.845377 4.127804 3.507491 0.000000 16 O 5.758988 5.159139 5.008171 4.724227 1.404882 17 O 7.005673 5.675147 4.349738 3.381293 1.406191 18 H 5.937740 5.614265 5.100754 1.799456 4.127809 19 H 5.562304 3.719224 1.799456 2.081704 3.507493 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 5.008132 4.349723 0.000000 19 H 4.724249 3.381306 3.722405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356714 0.5775751 0.5536364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844215153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618015514E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-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 0.000116137 -0.000003622 -0.000142611 2 6 0.000116126 0.000003629 -0.000142580 3 6 0.000060886 -0.000005229 -0.000064842 4 6 -0.000001370 0.000003289 0.000003168 5 6 -0.000001374 -0.000003291 0.000003178 6 6 0.000060889 0.000005226 -0.000064858 7 6 0.000170156 0.000004746 -0.000205243 8 6 0.000170153 -0.000004740 -0.000205243 9 1 0.000005277 -0.000000556 -0.000005982 10 1 -0.000005988 -0.000000754 0.000003501 11 1 -0.000005987 0.000000754 0.000003498 12 1 0.000005279 0.000000555 -0.000005987 13 1 0.000014275 0.000000331 -0.000017891 14 1 0.000019152 0.000000056 -0.000020495 15 16 -0.000323340 -0.000000072 0.000560899 16 8 -0.000505097 0.000000047 0.000276317 17 8 0.000071421 0.000000032 0.000063546 18 1 0.000014260 -0.000000332 -0.000017891 19 1 0.000019144 -0.000000069 -0.000020484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560899 RMS 0.000131683 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 = 0.011280677 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70305 # 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 0.912222 -0.743997 -0.975692 2 6 0 0.912222 0.743993 -0.975690 3 6 0 1.950789 1.416395 -0.175930 4 6 0 2.868585 0.729151 0.530440 5 6 0 2.868584 -0.729157 0.530439 6 6 0 1.950789 -1.416401 -0.175931 7 6 0 0.014615 -1.470411 -1.662628 8 6 0 0.014613 1.470407 -1.662623 9 1 0 1.940077 2.506522 -0.186651 10 1 0 3.635200 1.228980 1.121003 11 1 0 3.635199 -1.228988 1.121003 12 1 0 1.940076 -2.506528 -0.186654 13 1 0 0.006429 -2.550313 -1.672976 14 1 0 -0.769301 1.040626 -2.270687 15 16 0 -2.090268 -0.000012 0.834345 16 8 0 -1.898429 0.000032 2.226125 17 8 0 -3.151860 0.000008 -0.087861 18 1 0 0.006426 2.550309 -1.672968 19 1 0 -0.769297 -1.040629 -2.270693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780568 4.218146 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922953 3.441797 2.129647 13 H 2.137625 3.486992 4.664382 4.878714 4.045192 14 H 2.772979 2.143018 3.453708 4.601906 4.920635 15 S 3.583950 3.583953 4.399660 5.021380 5.021377 16 O 4.324925 4.324911 4.753150 5.111887 5.111896 17 O 4.225938 4.225934 5.296314 6.095876 6.095878 18 H 3.486992 2.137625 2.703226 4.045192 4.878714 19 H 2.143018 2.772979 4.221833 4.920635 4.601906 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638074 4.658530 5.013050 4.305512 13 H 2.703226 1.079983 4.020741 5.614244 5.937790 14 H 4.221833 2.699920 1.081191 3.719245 5.562254 15 S 4.399654 3.581548 3.581551 4.854774 5.862898 16 O 4.753171 4.576499 4.576472 5.180551 5.775176 17 O 5.296319 3.829960 3.829948 5.676283 7.002564 18 H 4.664382 4.020741 1.079983 2.439274 4.766570 19 H 3.453708 1.081191 2.699920 4.926075 6.004526 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766570 2.439274 0.000000 14 H 6.004526 4.926075 3.722077 0.000000 15 S 5.862894 4.854764 4.145701 3.531163 0.000000 16 O 5.775190 5.180585 5.033461 4.751746 1.404939 17 O 7.002568 5.676292 4.357926 3.394732 1.406216 18 H 5.937790 5.614244 5.100622 1.799489 4.145706 19 H 5.562254 3.719245 1.799489 2.081255 3.531163 16 17 18 19 16 O 0.000000 17 O 2.631657 0.000000 18 H 5.033419 4.357909 0.000000 19 H 4.751767 3.394744 3.722077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293656 0.5755877 0.5508682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328797423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178720881E-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=6.55D-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= 57 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 0.000108976 -0.000003454 -0.000133043 2 6 0.000108976 0.000003446 -0.000133055 3 6 0.000058141 -0.000004947 -0.000061881 4 6 0.000000605 0.000003102 0.000000156 5 6 0.000000614 -0.000003102 0.000000142 6 6 0.000058153 0.000004948 -0.000061883 7 6 0.000158782 0.000004433 -0.000190176 8 6 0.000158767 -0.000004442 -0.000190160 9 1 0.000005036 -0.000000528 -0.000005698 10 1 -0.000005403 -0.000000712 0.000002908 11 1 -0.000005403 0.000000712 0.000002909 12 1 0.000005037 0.000000529 -0.000005696 13 1 0.000013303 0.000000310 -0.000016569 14 1 0.000017859 0.000000083 -0.000018915 15 16 -0.000307016 -0.000000082 0.000532689 16 8 -0.000485559 0.000000050 0.000254785 17 8 0.000077956 0.000000039 0.000058980 18 1 0.000013309 -0.000000310 -0.000016568 19 1 0.000017865 -0.000000075 -0.000018924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532689 RMS 0.000124757 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 = 0.012374706 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 = 12.94735 # 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 0.917492 -0.743984 -0.982057 2 6 0 0.917491 0.743979 -0.982055 3 6 0 1.953519 1.416386 -0.179004 4 6 0 2.868874 0.729150 0.530535 5 6 0 2.868874 -0.729157 0.530535 6 6 0 1.953518 -1.416392 -0.179005 7 6 0 0.022088 -1.470363 -1.671881 8 6 0 0.022085 1.470359 -1.671874 9 1 0 1.942993 2.506510 -0.189969 10 1 0 3.633545 1.228974 1.123609 11 1 0 3.633543 -1.228982 1.123609 12 1 0 1.942991 -2.506516 -0.189971 13 1 0 0.013942 -2.550249 -1.682432 14 1 0 -0.760155 1.040411 -2.281971 15 16 0 -2.095519 -0.000014 0.843653 16 8 0 -1.915814 0.000034 2.237109 17 8 0 -3.149886 0.000010 -0.086843 18 1 0 0.013938 2.550246 -1.682423 19 1 0 -0.760151 -1.040413 -2.281979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218138 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.137644 3.486957 4.664381 4.878762 4.045274 14 H 2.772785 2.142930 3.453673 4.601840 4.920509 15 S 3.600687 3.600690 4.409844 5.027417 5.027414 16 O 4.352495 4.352481 4.776546 5.131983 5.131993 17 O 4.230661 4.230656 5.297108 6.094118 6.094121 18 H 3.486957 2.137644 2.703309 4.045273 4.878762 19 H 2.142930 2.772785 4.221654 4.920509 4.601840 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 2.703309 1.079968 4.020630 5.614223 5.937838 14 H 4.221655 2.699648 1.081191 3.719265 5.562206 15 S 4.409837 3.601958 3.601961 4.864218 5.866086 16 O 4.776568 4.604100 4.604070 5.202261 5.791853 17 O 5.297114 3.838719 3.838704 5.677199 6.999320 18 H 4.664381 4.020630 1.079968 2.439382 4.766669 19 H 3.453673 1.081191 2.699648 4.925866 6.004391 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766669 2.439382 0.000000 14 H 6.004391 4.925866 3.721761 0.000000 15 S 5.866080 4.864206 4.163488 3.554604 0.000000 16 O 5.791868 5.202297 5.058725 4.779123 1.404995 17 O 6.999323 5.677209 4.365722 3.407614 1.406241 18 H 5.937838 5.614223 5.100494 1.799522 4.163495 19 H 5.562206 3.719265 1.799522 2.080823 3.554605 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 5.058681 4.365702 0.000000 19 H 4.779147 3.407629 3.721761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232745 0.5735798 0.5481204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7847048870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707464953E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-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 0.000101868 -0.000003253 -0.000123625 2 6 0.000101857 0.000003255 -0.000123600 3 6 0.000055471 -0.000004652 -0.000058933 4 6 0.000002619 0.000002930 -0.000002727 5 6 0.000002620 -0.000002932 -0.000002728 6 6 0.000055480 0.000004651 -0.000058948 7 6 0.000147492 0.000004125 -0.000175377 8 6 0.000147490 -0.000004123 -0.000175381 9 1 0.000004794 -0.000000498 -0.000005402 10 1 -0.000004808 -0.000000667 0.000002345 11 1 -0.000004808 0.000000666 0.000002344 12 1 0.000004795 0.000000498 -0.000005406 13 1 0.000012354 0.000000289 -0.000015267 14 1 0.000016577 0.000000095 -0.000017382 15 16 -0.000291097 -0.000000090 0.000504681 16 8 -0.000465985 0.000000055 0.000233241 17 8 0.000084364 0.000000041 0.000054805 18 1 0.000012346 -0.000000289 -0.000015265 19 1 0.000016574 -0.000000100 -0.000017377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504681 RMS 0.000117934 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 = 0.013658573 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 = 13.19166 # 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 0.922719 -0.743970 -0.988332 2 6 0 0.922718 0.743966 -0.988330 3 6 0 1.956286 1.416376 -0.182112 4 6 0 2.869276 0.729149 0.530480 5 6 0 2.869276 -0.729156 0.530479 6 6 0 1.956286 -1.416382 -0.182114 7 6 0 0.029449 -1.470317 -1.680933 8 6 0 0.029446 1.470314 -1.680926 9 1 0 1.945943 2.506498 -0.193313 10 1 0 3.632064 1.228967 1.125966 11 1 0 3.632064 -1.228975 1.125965 12 1 0 1.945943 -2.506504 -0.193318 13 1 0 0.021340 -2.550188 -1.691677 14 1 0 -0.751175 1.040203 -2.292981 15 16 0 -2.100760 -0.000015 0.852983 16 8 0 -1.933517 0.000036 2.248046 17 8 0 -3.147603 0.000012 -0.086008 18 1 0 0.021335 2.550184 -1.691667 19 1 0 -0.751171 -1.040206 -2.292988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343579 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129646 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922910 3.441784 2.129645 13 H 2.137662 3.486922 4.664380 4.878808 4.045352 14 H 2.772599 2.142847 3.453639 4.601777 4.920389 15 S 3.617366 3.617369 4.420091 5.033582 5.033578 16 O 4.380156 4.380141 4.800234 5.152519 5.152531 17 O 4.234999 4.234993 5.297641 6.092169 6.092173 18 H 3.486922 2.137662 2.703389 4.045352 4.878809 19 H 2.142846 2.772599 4.221483 4.920389 4.601777 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 2.703389 1.079955 4.020524 5.614202 5.937883 14 H 4.221483 2.699387 1.081192 3.719284 5.562160 15 S 4.420084 3.622196 3.622201 4.873720 5.869428 16 O 4.800259 4.631635 4.631604 5.224250 5.809047 17 O 5.297650 3.846987 3.846972 5.677869 6.995934 18 H 4.664380 4.020524 1.079955 2.439485 4.766764 19 H 3.453639 1.081192 2.699387 4.925664 6.004261 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766764 2.439485 0.000000 14 H 6.004261 4.925664 3.721459 0.000000 15 S 5.869423 4.873708 4.181145 3.577782 0.000000 16 O 5.809063 5.224290 5.083947 4.806330 1.405052 17 O 6.995939 5.677882 4.373087 3.419882 1.406266 18 H 5.937883 5.614202 5.100372 1.799554 4.181154 19 H 5.562160 3.719284 1.799554 2.080409 3.577781 16 17 18 19 16 O 0.000000 17 O 2.630933 0.000000 18 H 5.083900 4.373064 0.000000 19 H 4.806353 3.419897 3.721459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174061 0.5715512 0.5453938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400740570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204774570E-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=6.57D-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= 57 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 0.000094855 -0.000003050 -0.000114342 2 6 0.000094859 0.000003041 -0.000114357 3 6 0.000052830 -0.000004334 -0.000055993 4 6 0.000004677 0.000002733 -0.000005463 5 6 0.000004684 -0.000002733 -0.000005476 6 6 0.000052832 0.000004333 -0.000055986 7 6 0.000136334 0.000003797 -0.000160898 8 6 0.000136314 -0.000003801 -0.000160871 9 1 0.000004561 -0.000000464 -0.000005120 10 1 -0.000004205 -0.000000619 0.000001810 11 1 -0.000004206 0.000000620 0.000001813 12 1 0.000004559 0.000000464 -0.000005115 13 1 0.000011412 0.000000267 -0.000014004 14 1 0.000015284 0.000000111 -0.000015876 15 16 -0.000275691 -0.000000093 0.000476985 16 8 -0.000446435 0.000000059 0.000211707 17 8 0.000090625 0.000000041 0.000051075 18 1 0.000011418 -0.000000266 -0.000014002 19 1 0.000015292 -0.000000103 -0.000015886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476985 RMS 0.000111242 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 = 0.015170587 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 = 13.43596 # 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 0.927897 -0.743957 -0.994505 2 6 0 0.927896 0.743952 -0.994503 3 6 0 1.959097 1.416367 -0.185256 4 6 0 2.869807 0.729148 0.530259 5 6 0 2.869806 -0.729155 0.530258 6 6 0 1.959097 -1.416373 -0.185257 7 6 0 0.036684 -1.470274 -1.689764 8 6 0 0.036679 1.470270 -1.689755 9 1 0 1.948934 2.506486 -0.196689 10 1 0 3.630784 1.228961 1.128051 11 1 0 3.630782 -1.228969 1.128051 12 1 0 1.948933 -2.506492 -0.196691 13 1 0 0.028608 -2.550130 -1.700690 14 1 0 -0.742388 1.040004 -2.303682 15 16 0 -2.105989 -0.000018 0.862332 16 8 0 -1.951556 0.000039 2.258927 17 8 0 -3.144986 0.000013 -0.085369 18 1 0 0.028602 2.550126 -1.700678 19 1 0 -0.742382 -1.040007 -2.303692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875057 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184184 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.137681 3.486889 4.664378 4.878853 4.045428 14 H 2.772421 2.142766 3.453607 4.601717 4.920273 15 S 3.633972 3.633976 4.430407 5.039890 5.039886 16 O 4.407903 4.407886 4.824233 5.173532 5.173544 17 O 4.238915 4.238908 5.297896 6.090022 6.090025 18 H 3.486889 2.137681 2.703466 4.045428 4.878853 19 H 2.142766 2.772420 4.221319 4.920273 4.601717 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573385 2.493115 0.000000 11 H 2.134112 4.573385 5.305045 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 2.703466 1.079941 4.020423 5.614181 5.937927 14 H 4.221319 2.699138 1.081194 3.719301 5.562116 15 S 4.430398 3.642237 3.642241 4.883286 5.872951 16 O 4.824258 4.659085 4.659050 5.246537 5.826805 17 O 5.297904 3.854718 3.854699 5.678276 6.992407 18 H 4.664378 4.020423 1.079941 2.439583 4.766854 19 H 3.453607 1.081194 2.699138 4.925470 6.004136 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766855 2.439583 0.000000 14 H 6.004136 4.925470 3.721169 0.000000 15 S 5.872944 4.883270 4.198649 3.600652 0.000000 16 O 5.826821 5.246577 5.109107 4.833323 1.405107 17 O 6.992412 5.678289 4.379976 3.431467 1.406291 18 H 5.937926 5.614181 5.100256 1.799585 4.198658 19 H 5.562116 3.719302 1.799585 2.080011 3.600654 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 5.109055 4.379949 0.000000 19 H 4.833351 3.431487 3.721169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117705 0.5695017 0.5426898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991921727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671298684E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-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 0.000088000 -0.000002813 -0.000105283 2 6 0.000087992 0.000002817 -0.000105257 3 6 0.000050246 -0.000003992 -0.000053092 4 6 0.000006779 0.000002511 -0.000008048 5 6 0.000006776 -0.000002512 -0.000008041 6 6 0.000050248 0.000003991 -0.000053102 7 6 0.000125325 0.000003462 -0.000146752 8 6 0.000125312 -0.000003460 -0.000146746 9 1 0.000004327 -0.000000429 -0.000004829 10 1 -0.000003596 -0.000000567 0.000001313 11 1 -0.000003595 0.000000568 0.000001310 12 1 0.000004331 0.000000429 -0.000004835 13 1 0.000010499 0.000000243 -0.000012770 14 1 0.000014010 0.000000108 -0.000014431 15 16 -0.000260880 -0.000000099 0.000449687 16 8 -0.000426974 0.000000061 0.000190205 17 8 0.000096707 0.000000045 0.000047863 18 1 0.000010488 -0.000000243 -0.000012769 19 1 0.000014005 -0.000000117 -0.000014423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449687 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 = 0.016959215 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 = 13.68026 # 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 0.933020 -0.743944 -1.000564 2 6 0 0.933018 0.743939 -1.000562 3 6 0 1.961956 1.416357 -0.188436 4 6 0 2.870482 0.729147 0.529860 5 6 0 2.870483 -0.729154 0.529858 6 6 0 1.961957 -1.416363 -0.188439 7 6 0 0.043772 -1.470233 -1.698348 8 6 0 0.043766 1.470229 -1.698339 9 1 0 1.951967 2.506473 -0.200091 10 1 0 3.629729 1.228954 1.129842 11 1 0 3.629729 -1.228962 1.129840 12 1 0 1.951969 -2.506479 -0.200096 13 1 0 0.035728 -2.550075 -1.709446 14 1 0 -0.733819 1.039814 -2.314041 15 16 0 -2.111206 -0.000020 0.871696 16 8 0 -1.969955 0.000042 2.269740 17 8 0 -3.142011 0.000016 -0.084945 18 1 0 0.035720 2.550071 -1.709434 19 1 0 -0.733813 -1.039817 -2.314050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343563 2.486006 3.780433 4.218113 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184176 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.137698 3.486857 4.664377 4.878895 4.045500 14 H 2.772249 2.142689 3.453576 4.601660 4.920163 15 S 3.650492 3.650496 4.440794 5.046361 5.046356 16 O 4.435727 4.435709 4.848557 5.195057 5.195070 17 O 4.242371 4.242363 5.297850 6.087668 6.087672 18 H 3.486857 2.137698 2.703539 4.045500 4.878895 19 H 2.142689 2.772249 4.221161 4.920163 4.601660 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922867 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134114 4.573396 5.305031 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012953 4.305471 13 H 2.703539 1.079928 4.020327 5.614161 5.937968 14 H 4.221161 2.698900 1.081197 3.719318 5.562073 15 S 4.440785 3.662046 3.662051 4.892915 5.876678 16 O 4.848586 4.686419 4.686383 5.269131 5.845174 17 O 5.297861 3.861853 3.861832 5.678398 6.988738 18 H 4.664377 4.020327 1.079928 2.439676 4.766941 19 H 3.453576 1.081197 2.698900 4.925283 6.004016 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766941 2.439676 0.000000 14 H 6.004016 4.925283 3.720892 0.000000 15 S 5.876671 4.892899 4.215969 3.623171 0.000000 16 O 5.845193 5.269177 5.134178 4.860063 1.405162 17 O 6.988745 5.678416 4.386341 3.442301 1.406315 18 H 5.937968 5.614161 5.100145 1.799616 4.215979 19 H 5.562073 3.719318 1.799616 2.079630 3.623170 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 5.134122 4.386310 0.000000 19 H 4.860091 3.442321 3.720892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063792 0.5674308 0.5400096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622924304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107806554E-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= 57 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 0.000081282 -0.000002574 -0.000096401 2 6 0.000081281 0.000002566 -0.000096409 3 6 0.000047729 -0.000003630 -0.000050222 4 6 0.000008902 0.000002285 -0.000010467 5 6 0.000008906 -0.000002284 -0.000010474 6 6 0.000047742 0.000003631 -0.000050228 7 6 0.000114541 0.000003111 -0.000133030 8 6 0.000114522 -0.000003117 -0.000133008 9 1 0.000004112 -0.000000390 -0.000004561 10 1 -0.000002978 -0.000000514 0.000000842 11 1 -0.000002976 0.000000513 0.000000842 12 1 0.000004113 0.000000391 -0.000004560 13 1 0.000009590 0.000000219 -0.000011574 14 1 0.000012736 0.000000114 -0.000013018 15 16 -0.000246741 -0.000000105 0.000422864 16 8 -0.000407671 0.000000064 0.000168774 17 8 0.000102576 0.000000048 0.000045226 18 1 0.000009593 -0.000000219 -0.000011572 19 1 0.000012741 -0.000000109 -0.000013025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422864 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 = 0.019080031 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92456 # 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 0.938078 -0.743931 -1.006494 2 6 0 0.938076 0.743926 -1.006491 3 6 0 1.964871 1.416348 -0.191655 4 6 0 2.871325 0.729146 0.529265 5 6 0 2.871325 -0.729153 0.529264 6 6 0 1.964872 -1.416354 -0.191658 7 6 0 0.050694 -1.470195 -1.706658 8 6 0 0.050687 1.470191 -1.706648 9 1 0 1.955053 2.506461 -0.203526 10 1 0 3.628933 1.228948 1.131307 11 1 0 3.628933 -1.228955 1.131305 12 1 0 1.955054 -2.506467 -0.203531 13 1 0 0.042679 -2.550022 -1.717920 14 1 0 -0.725503 1.039631 -2.324014 15 16 0 -2.116410 -0.000023 0.881069 16 8 0 -1.988735 0.000045 2.280472 17 8 0 -3.138652 0.000018 -0.084753 18 1 0 0.042670 2.550018 -1.717905 19 1 0 -0.725495 -1.039634 -2.324025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.137716 3.486827 4.664375 4.878936 4.045570 14 H 2.772085 2.142616 3.453547 4.601605 4.920057 15 S 3.666905 3.666910 4.451258 5.053014 5.053009 16 O 4.463618 4.463598 4.873226 5.217135 5.217149 17 O 4.245326 4.245316 5.297487 6.085102 6.085107 18 H 3.486827 2.137716 2.703610 4.045570 4.878936 19 H 2.142616 2.772084 4.221010 4.920057 4.601605 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393664 5.305018 4.573404 2.493129 0.000000 11 H 2.134115 4.573405 5.305018 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 H 2.703610 1.079915 4.020237 5.614141 5.938007 14 H 4.221010 2.698674 1.081200 3.719333 5.562032 15 S 4.451247 3.681587 3.681592 4.902614 5.880643 16 O 4.873256 4.713606 4.713566 5.292054 5.864212 17 O 5.297499 3.868337 3.868312 5.678221 6.984932 18 H 4.664375 4.020237 1.079915 2.439764 4.767024 19 H 3.453547 1.081200 2.698673 4.925104 6.003901 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767024 2.439764 0.000000 14 H 6.003901 4.925104 3.720627 0.000000 15 S 5.880634 4.902596 4.233073 3.645279 0.000000 16 O 5.864232 5.292102 5.159130 4.886490 1.405215 17 O 6.984939 5.678241 4.392130 3.452299 1.406339 18 H 5.938006 5.614141 5.100040 1.799646 4.233084 19 H 5.562032 3.719333 1.799646 2.079266 3.645280 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 5.159068 4.392094 0.000000 19 H 4.886523 3.452324 3.720627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012458 0.5653380 0.5373546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296424998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515183286E-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= 57 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 0.000074761 -0.000002309 -0.000087787 2 6 0.000074755 0.000002305 -0.000087775 3 6 0.000045320 -0.000003249 -0.000047441 4 6 0.000011049 0.000002043 -0.000012721 5 6 0.000011051 -0.000002044 -0.000012722 6 6 0.000045326 0.000003248 -0.000047449 7 6 0.000104008 0.000002757 -0.000119740 8 6 0.000103990 -0.000002757 -0.000119723 9 1 0.000003896 -0.000000352 -0.000004283 10 1 -0.000002358 -0.000000456 0.000000412 11 1 -0.000002358 0.000000456 0.000000412 12 1 0.000003897 0.000000352 -0.000004284 13 1 0.000008711 0.000000194 -0.000010411 14 1 0.000011486 0.000000108 -0.000011670 15 16 -0.000233357 -0.000000111 0.000396602 16 8 -0.000388578 0.000000068 0.000147426 17 8 0.000108206 0.000000051 0.000043234 18 1 0.000008708 -0.000000194 -0.000010408 19 1 0.000011487 -0.000000110 -0.000011670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396602 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 = 0.021602356 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16885 # 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 0.943062 -0.743918 -1.012279 2 6 0 0.943060 0.743913 -1.012275 3 6 0 1.967848 1.416338 -0.194913 4 6 0 2.872355 0.729145 0.528458 5 6 0 2.872356 -0.729152 0.528457 6 6 0 1.967850 -1.416344 -0.194916 7 6 0 0.057426 -1.470160 -1.714662 8 6 0 0.057419 1.470155 -1.714650 9 1 0 1.958196 2.506448 -0.206993 10 1 0 3.628430 1.228941 1.132417 11 1 0 3.628430 -1.228948 1.132415 12 1 0 1.958198 -2.506454 -0.206999 13 1 0 0.049438 -2.549973 -1.726078 14 1 0 -0.717475 1.039457 -2.333555 15 16 0 -2.121602 -0.000026 0.890444 16 8 0 -2.007918 0.000049 2.291105 17 8 0 -3.134882 0.000021 -0.084810 18 1 0 0.049427 2.549968 -1.726060 19 1 0 -0.717465 -1.039461 -2.333568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.137733 3.486797 4.664374 4.878976 4.045637 14 H 2.771927 2.142546 3.453519 4.601553 4.919957 15 S 3.683190 3.683196 4.461803 5.059875 5.059869 16 O 4.491560 4.491539 4.898253 5.239807 5.239822 17 O 4.247737 4.247726 5.296785 6.082320 6.082326 18 H 3.486797 2.137734 2.703677 4.045637 4.878975 19 H 2.142546 2.771927 4.220865 4.919956 4.601553 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 2.703677 1.079903 4.020152 5.614122 5.938043 14 H 4.220865 2.698459 1.081205 3.719347 5.561992 15 S 4.461791 3.700815 3.700822 4.912385 5.884877 16 O 4.898286 4.740604 4.740560 5.315317 5.883975 17 O 5.296799 3.874104 3.874075 5.677724 6.980994 18 H 4.664374 4.020152 1.079903 2.439848 4.767103 19 H 3.453518 1.081205 2.698458 4.924932 6.003791 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 6.003791 4.924932 3.720375 0.000000 15 S 5.884868 4.912365 4.249921 3.666916 0.000000 16 O 5.883997 5.315370 5.183925 4.912545 1.405267 17 O 6.981002 5.677747 4.397286 3.461379 1.406363 18 H 5.938043 5.614122 5.099941 1.799676 4.249933 19 H 5.561992 3.719347 1.799676 2.078918 3.666917 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.183857 4.397245 0.000000 19 H 4.912581 3.461407 3.720375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963861 0.5632230 0.5347265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015481571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_cheletropicTS_optTS_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894424507E-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= 57 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 0.000068454 -0.000002025 -0.000079439 2 6 0.000068449 0.000002021 -0.000079431 3 6 0.000043001 -0.000002848 -0.000044715 4 6 0.000013213 0.000001787 -0.000014810 5 6 0.000013215 -0.000001788 -0.000014814 6 6 0.000043009 0.000002847 -0.000044722 7 6 0.000093764 0.000002392 -0.000106925 8 6 0.000093743 -0.000002393 -0.000106905 9 1 0.000003693 -0.000000311 -0.000004017 10 1 -0.000001739 -0.000000396 0.000000014 11 1 -0.000001739 0.000000396 0.000000014 12 1 0.000003694 0.000000311 -0.000004017 13 1 0.000007857 0.000000168 -0.000009293 14 1 0.000010255 0.000000101 -0.000010373 15 16 -0.000220803 -0.000000118 0.000370971 16 8 -0.000369751 0.000000072 0.000126196 17 8 0.000113573 0.000000053 0.000041930 18 1 0.000007856 -0.000000168 -0.000009291 19 1 0.000010257 -0.000000100 -0.000010375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370971 RMS 0.000086392 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 = 0.024600287 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 = 14.41315 # 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 -14.41315 2 -0.01735 -14.16885 3 -0.01731 -13.92456 4 -0.01727 -13.68026 5 -0.01722 -13.43596 6 -0.01717 -13.19166 7 -0.01712 -12.94735 8 -0.01706 -12.70305 9 -0.01700 -12.45874 10 -0.01694 -12.21443 11 -0.01688 -11.97013 12 -0.01681 -11.72582 13 -0.01673 -11.48151 14 -0.01666 -11.23720 15 -0.01658 -10.99289 16 -0.01650 -10.74859 17 -0.01641 -10.50428 18 -0.01632 -10.25997 19 -0.01623 -10.01566 20 -0.01614 -9.77135 21 -0.01604 -9.52704 22 -0.01593 -9.28273 23 -0.01583 -9.03842 24 -0.01572 -8.79411 25 -0.01560 -8.54980 26 -0.01548 -8.30549 27 -0.01536 -8.06119 28 -0.01523 -7.81688 29 -0.01510 -7.57257 30 -0.01495 -7.32826 31 -0.01480 -7.08396 32 -0.01464 -6.83965 33 -0.01447 -6.59534 34 -0.01429 -6.35104 35 -0.01409 -6.10673 36 -0.01388 -5.86242 37 -0.01366 -5.61811 38 -0.01341 -5.37381 39 -0.01315 -5.12951 40 -0.01286 -4.88521 41 -0.01255 -4.64093 42 -0.01221 -4.39665 43 -0.01184 -4.15238 44 -0.01143 -3.90812 45 -0.01098 -3.66386 46 -0.01049 -3.41961 47 -0.00995 -3.17537 48 -0.00935 -2.93112 49 -0.00869 -2.68688 50 -0.00797 -2.44263 51 -0.00718 -2.19837 52 -0.00634 -1.95411 53 -0.00543 -1.70984 54 -0.00448 -1.46557 55 -0.00351 -1.22129 56 -0.00254 -0.97701 57 -0.00162 -0.73274 58 -0.00082 -0.48848 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48849 63 -0.00339 0.73275 64 -0.00647 0.97703 65 -0.01052 1.22132 66 -0.01536 1.46560 67 -0.02077 1.70987 68 -0.02654 1.95415 69 -0.03251 2.19843 70 -0.03853 2.44270 71 -0.04448 2.68698 72 -0.05024 2.93126 73 -0.05571 3.17553 74 -0.06082 3.41979 75 -0.06548 3.66404 76 -0.06964 3.90825 77 -0.07325 4.15239 78 -0.07630 4.39641 79 -0.07884 4.64028 80 -0.08093 4.88406 81 -0.08267 5.12790 82 -0.08414 5.37188 83 -0.08540 5.61594 84 -0.08648 5.85998 85 -0.08741 6.10397 86 -0.08822 6.34792 87 -0.08895 6.59189 88 -0.08963 6.83595 89 -0.09026 7.08009 90 -0.09087 7.32430 91 -0.09145 7.56856 92 -0.09202 7.81284 93 -0.09257 8.05713 94 -0.09310 8.30143 95 -0.09362 8.54574 96 -0.09413 8.79004 97 -0.09462 9.03435 98 -0.09510 9.27866 99 -0.09556 9.52297 100 -0.09601 9.76727 101 -0.09645 10.01158 102 -0.09687 10.25589 103 -0.09729 10.50020 104 -0.09768 10.74451 105 -0.09807 10.98881 106 -0.09845 11.23312 107 -0.09881 11.47743 108 -0.09916 11.72174 109 -0.09950 11.96605 110 -0.09983 12.21036 111 -0.10014 12.45466 112 -0.10045 12.69897 113 -0.10075 12.94328 114 -0.10103 13.18759 115 -0.10130 13.43190 116 -0.10157 13.67621 117 -0.10182 13.92052 118 -0.10207 14.16483 119 -0.10230 14.40913 120 -0.10253 14.65344 121 -0.10274 14.89775 122 -0.10295 15.14206 123 -0.10314 15.38637 124 -0.10333 15.63068 125 -0.10351 15.87498 126 -0.10369 16.11929 127 -0.10385 16.36360 128 -0.10401 16.60791 129 -0.10415 16.85222 130 -0.10429 17.09652 131 -0.10443 17.34083 132 -0.10455 17.58514 133 -0.10467 17.82945 134 -0.10478 18.07376 135 -0.10488 18.31807 136 -0.10498 18.56238 137 -0.10507 18.80668 138 -0.10515 19.05099 139 -0.10523 19.29530 140 -0.10530 19.53961 141 -0.10536 19.78392 142 -0.10541 20.02823 143 -0.10547 20.27254 144 -0.10551 20.51686 145 -0.10555 20.76117 -------------------------------------------------------------------------- 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 0.943062 -0.743918 -1.012279 2 6 0 0.943060 0.743913 -1.012275 3 6 0 1.967848 1.416338 -0.194913 4 6 0 2.872355 0.729145 0.528458 5 6 0 2.872356 -0.729152 0.528457 6 6 0 1.967850 -1.416344 -0.194916 7 6 0 0.057426 -1.470160 -1.714662 8 6 0 0.057419 1.470155 -1.714650 9 1 0 1.958196 2.506448 -0.206993 10 1 0 3.628430 1.228941 1.132417 11 1 0 3.628430 -1.228948 1.132415 12 1 0 1.958198 -2.506454 -0.206999 13 1 0 0.049438 -2.549973 -1.726078 14 1 0 -0.717475 1.039457 -2.333555 15 16 0 -2.121602 -0.000026 0.890444 16 8 0 -2.007918 0.000049 2.291105 17 8 0 -3.134882 0.000021 -0.084810 18 1 0 0.049427 2.549968 -1.726060 19 1 0 -0.717465 -1.039461 -2.333568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.137733 3.486797 4.664374 4.878976 4.045637 14 H 2.771927 2.142546 3.453519 4.601553 4.919957 15 S 3.683190 3.683196 4.461803 5.059875 5.059869 16 O 4.491560 4.491539 4.898253 5.239807 5.239822 17 O 4.247737 4.247726 5.296785 6.082320 6.082326 18 H 3.486797 2.137734 2.703677 4.045637 4.878975 19 H 2.142546 2.771927 4.220865 4.919956 4.601553 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 2.703677 1.079903 4.020152 5.614122 5.938043 14 H 4.220865 2.698459 1.081205 3.719347 5.561992 15 S 4.461791 3.700815 3.700822 4.912385 5.884877 16 O 4.898286 4.740604 4.740560 5.315317 5.883975 17 O 5.296799 3.874104 3.874075 5.677724 6.980994 18 H 4.664374 4.020152 1.079903 2.439848 4.767103 19 H 3.453518 1.081205 2.698458 4.924932 6.003791 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 6.003791 4.924932 3.720375 0.000000 15 S 5.884868 4.912365 4.249921 3.666916 0.000000 16 O 5.883997 5.315370 5.183925 4.912545 1.405267 17 O 6.981002 5.677747 4.397286 3.461379 1.406363 18 H 5.938043 5.614122 5.099941 1.799676 4.249933 19 H 5.561992 3.719347 1.799676 2.078918 3.666917 16 17 18 19 16 O 0.000000 17 O 2.629642 0.000000 18 H 5.183857 4.397245 0.000000 19 H 4.912581 3.461407 3.720375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963861 0.5632230 0.5347265 ********************************************************************** 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 3.946354 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946356 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133032 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174330 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 C 4.369079 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369078 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 H 0.000000 0.000000 0.000000 0.000000 0.851642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836006 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 6.567730 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836006 Mulliken charges: 1 1 C 0.053646 2 C 0.053644 3 C -0.174328 4 C -0.133032 5 C -0.133031 6 C -0.174330 7 C -0.369079 8 C -0.369078 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.158428 14 H 0.163994 15 S 1.143274 16 O -0.567730 17 O -0.576386 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 0.053646 2 C 0.053644 3 C -0.021894 4 C 0.015327 5 C 0.015328 6 C -0.021895 7 C -0.046657 8 C -0.046656 15 S 1.143274 16 O -0.567730 17 O -0.576386 APT charges: 1 1 C 0.053646 2 C 0.053644 3 C -0.174328 4 C -0.133032 5 C -0.133031 6 C -0.174330 7 C -0.369079 8 C -0.369078 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.158428 14 H 0.163994 15 S 1.143274 16 O -0.567730 17 O -0.576386 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 0.053646 2 C 0.053644 3 C -0.021894 4 C 0.015327 5 C 0.015328 6 C -0.021895 7 C -0.046657 8 C -0.046656 15 S 1.143274 16 O -0.567730 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= -0.0003 Z= -0.6505 Tot= 2.5798 N-N= 3.206015481571D+02 E-N=-5.697958148100D+02 KE=-3.403485756799D+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 0.001 77.915 This type of calculation cannot be archived. A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 39 minutes 21.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 10:52:33 2017.