Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11256. 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 20-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.c hk 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 0.90414 1.39113 -0.53662 C 0.39527 2.05595 0.57657 C 1.41956 0.00328 -0.39014 C 0.77567 -0.80048 0.68247 C -0.27005 -0.09665 1.45692 C -0.21637 1.28362 1.58527 C 2.40499 -0.44747 -1.17838 C 1.11563 -2.06834 0.95861 H 1.19652 1.94019 -1.43379 H 0.33207 3.1383 0.59936 H -0.74605 1.78507 2.39583 H -0.82079 -0.69784 2.18102 H 1.87821 -2.61401 0.42357 H 0.64569 -2.65229 1.7362 H 2.86101 0.14306 -1.96008 H 2.82436 -1.4412 -1.09837 S -1.61968 -0.12282 -0.43722 O -0.79486 0.81553 -1.21475 O -1.88378 -1.51083 -0.63229 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 0.904141 1.391127 -0.536619 2 6 0 0.395265 2.055951 0.576566 3 6 0 1.419561 0.003276 -0.390143 4 6 0 0.775668 -0.800482 0.682465 5 6 0 -0.270049 -0.096653 1.456921 6 6 0 -0.216372 1.283619 1.585266 7 6 0 2.404986 -0.447467 -1.178375 8 6 0 1.115631 -2.068339 0.958611 9 1 0 1.196522 1.940190 -1.433787 10 1 0 0.332072 3.138302 0.599363 11 1 0 -0.746052 1.785067 2.395825 12 1 0 -0.820792 -0.697838 2.181022 13 1 0 1.878206 -2.614006 0.423569 14 1 0 0.645692 -2.652286 1.736197 15 1 0 2.861011 0.143061 -1.960082 16 1 0 2.824361 -1.441198 -1.098372 17 16 0 -1.619679 -0.122820 -0.437221 18 8 0 -0.794862 0.815530 -1.214750 19 8 0 -1.883781 -1.510825 -0.632293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392884 0.000000 3 C 1.487697 2.489414 0.000000 4 C 2.511139 2.883597 1.486981 0.000000 5 C 2.750711 2.418961 2.505277 1.479419 0.000000 6 C 2.401979 1.409990 2.866670 2.478441 1.387265 7 C 2.458620 3.658674 1.339978 2.498404 3.771428 8 C 3.774698 4.204123 2.490602 1.341377 2.460888 9 H 1.091727 2.167241 2.211464 3.488112 3.828283 10 H 2.161097 1.084434 3.462679 3.964556 3.400425 11 H 3.387854 2.164645 3.953009 3.454895 2.156152 12 H 3.837283 3.411221 3.481613 2.192007 1.090442 13 H 4.232240 4.902144 2.778965 2.138103 3.466970 14 H 4.645608 4.855405 3.488869 2.134578 2.729072 15 H 2.722729 4.021646 2.135890 3.495995 4.640788 16 H 3.467690 4.575585 2.135780 2.789093 4.232339 17 S 2.944755 3.136050 3.042219 2.729581 2.325932 18 O 1.917755 2.482712 2.498680 2.945757 2.871469 19 O 4.025294 4.401963 3.641869 3.050548 2.994800 6 7 8 9 10 6 C 0.000000 7 C 4.184004 0.000000 8 C 3.660949 2.975966 0.000000 9 H 3.397357 2.688220 4.668877 0.000000 10 H 2.170863 4.507224 5.277512 2.513254 0.000000 11 H 1.090421 5.261953 4.514442 4.296927 2.494168 12 H 2.155556 4.664105 2.668763 4.908726 4.306589 13 H 4.574743 2.745471 1.079603 4.965397 5.959067 14 H 4.032032 4.055992 1.080036 5.607410 5.909455 15 H 4.831216 1.080624 4.056527 2.505431 4.681641 16 H 4.885959 1.081562 2.746679 3.767778 5.483213 17 S 2.835101 4.105196 3.635287 3.630447 3.939385 18 O 2.897214 3.440278 4.085362 2.297487 3.155354 19 O 3.937860 4.452242 3.440679 4.694695 5.295410 11 12 13 14 15 11 H 0.000000 12 H 2.493300 0.000000 13 H 5.488931 3.747657 0.000000 14 H 4.697038 2.483609 1.800985 0.000000 15 H 5.889059 5.604599 3.774800 5.136544 0.000000 16 H 5.946936 4.959249 2.141726 3.774667 1.803819 17 S 3.525536 2.797153 4.379745 4.031606 4.739871 18 O 3.738801 3.717825 4.646622 4.775880 3.791193 19 O 4.618098 3.115387 4.060098 3.648412 5.197251 16 17 18 19 16 H 0.000000 17 S 4.682385 0.000000 18 O 4.266748 1.471521 0.000000 19 O 4.731668 1.426310 2.633805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2953595 1.1017836 0.9365096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5560833646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953546468469E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-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 -- -1.16841 -1.10721 -1.07131 -1.01436 -0.99007 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44350 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30767 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02837 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13392 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23893 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345801 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005725 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.319844 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.358026 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856828 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863389 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832249 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.841044 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838985 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838870 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830033 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610771 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612413 Mulliken charges: 1 1 C 0.122702 2 C -0.339670 3 C -0.021896 4 C 0.069522 5 C -0.345801 6 C -0.005725 7 C -0.319844 8 C -0.358026 9 H 0.143172 10 H 0.166721 11 H 0.136611 12 H 0.167751 13 H 0.158956 14 H 0.161015 15 H 0.156600 16 H 0.161130 17 S 1.169967 18 O -0.610771 19 O -0.612413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265874 2 C -0.172949 3 C -0.021896 4 C 0.069522 5 C -0.178051 6 C 0.130886 7 C -0.002114 8 C -0.038056 17 S 1.169967 18 O -0.610771 19 O -0.612413 APT charges: 1 1 C 0.122702 2 C -0.339670 3 C -0.021896 4 C 0.069522 5 C -0.345801 6 C -0.005725 7 C -0.319844 8 C -0.358026 9 H 0.143172 10 H 0.166721 11 H 0.136611 12 H 0.167751 13 H 0.158956 14 H 0.161015 15 H 0.156600 16 H 0.161130 17 S 1.169967 18 O -0.610771 19 O -0.612413 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265874 2 C -0.172949 3 C -0.021896 4 C 0.069522 5 C -0.178051 6 C 0.130886 7 C -0.002114 8 C -0.038056 17 S 1.169967 18 O -0.610771 19 O -0.612413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6181 Y= 1.0771 Z= 1.4847 Tot= 1.9356 N-N= 3.495560833646D+02 E-N=-6.274456672038D+02 KE=-3.453934841468D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.754 17.933 123.305 -17.774 -5.505 75.230 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009274 0.000011144 -0.000023553 2 6 0.000016913 -0.000005456 0.000021108 3 6 -0.000009541 0.000009665 0.000013989 4 6 0.000005112 -0.000002343 0.000000466 5 6 0.000005367 -0.000022105 -0.000019266 6 6 -0.000000826 0.000003743 0.000006453 7 6 -0.000000531 -0.000001043 -0.000002937 8 6 0.000002404 -0.000001915 0.000001880 9 1 -0.000005712 -0.000004035 0.000001484 10 1 -0.000004579 0.000001766 -0.000003572 11 1 -0.000004420 0.000000693 -0.000002402 12 1 -0.000001193 0.000000755 -0.000002329 13 1 -0.000000577 -0.000000012 0.000000412 14 1 0.000000526 0.000000094 -0.000000178 15 1 0.000000218 0.000000102 -0.000000346 16 1 0.000000125 -0.000000301 0.000000073 17 16 -0.000058685 0.000014377 0.000002316 18 8 0.000044743 -0.000007655 -0.000011040 19 8 0.000019930 0.000002529 0.000017441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058685 RMS 0.000012961 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 0.3052 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 0.928157 1.378833 -0.532909 2 6 0 0.439386 2.052500 0.596735 3 6 0 1.466375 -0.001056 -0.374639 4 6 0 0.823040 -0.803828 0.698914 5 6 0 -0.234981 -0.101781 1.458336 6 6 0 -0.167382 1.284836 1.599349 7 6 0 2.453819 -0.448808 -1.161291 8 6 0 1.164167 -2.070914 0.976201 9 1 0 1.228248 1.933598 -1.424761 10 1 0 0.394801 3.135486 0.619883 11 1 0 -0.686604 1.779379 2.420998 12 1 0 -0.778560 -0.699381 2.190740 13 1 0 1.928782 -2.615760 0.443572 14 1 0 0.692854 -2.655061 1.752706 15 1 0 2.907191 0.140930 -1.945157 16 1 0 2.878240 -1.440360 -1.076980 17 16 0 -1.568113 -0.124268 -0.413899 18 8 0 -0.727723 0.820053 -1.190798 19 8 0 -1.833537 -1.512760 -0.615993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403147 0.000000 3 C 1.489571 2.493064 0.000000 4 C 2.508474 2.883789 1.486889 0.000000 5 C 2.740468 2.416206 2.502910 1.479527 0.000000 6 C 2.399076 1.400967 2.866934 2.480773 1.395407 7 C 2.462272 3.661303 1.339533 2.499168 3.769950 8 C 3.772780 4.203790 2.490062 1.341180 2.463242 9 H 1.092346 2.173222 2.214125 3.488222 3.820479 10 H 2.167770 1.084150 3.460526 3.963310 3.402870 11 H 3.390201 2.161107 3.952323 3.452182 2.160890 12 H 3.827547 3.405450 3.479735 2.191250 1.090421 13 H 4.232202 4.902490 2.778482 2.137981 3.468675 14 H 4.642382 4.854034 3.488219 2.134126 2.732540 15 H 2.728264 4.025591 2.136033 3.496764 4.638525 16 H 3.470834 4.577052 2.135004 2.789771 4.232230 17 S 2.916305 3.128858 3.037242 2.723557 2.298480 18 O 1.867349 2.465024 2.480807 2.934768 2.847891 19 O 3.999395 4.398633 3.637708 3.047781 2.974742 6 7 8 9 10 6 C 0.000000 7 C 4.182984 0.000000 8 C 3.663659 2.977130 0.000000 9 H 3.393217 2.692081 4.669566 0.000000 10 H 2.168019 4.501033 5.274987 2.513909 0.000000 11 H 1.090537 5.259266 4.509718 4.298873 2.500495 12 H 2.158796 4.663386 2.670281 4.902215 4.307037 13 H 4.576502 2.747167 1.079437 4.967703 5.954914 14 H 4.035631 4.057084 1.079965 5.607026 5.907839 15 H 4.829600 1.080640 4.057673 2.510641 4.675350 16 H 4.885207 1.081858 2.747944 3.771872 5.475873 17 S 2.828567 4.103640 3.631413 3.616116 3.943061 18 O 2.883561 3.425360 4.078336 2.262863 3.146404 19 O 3.938320 4.450929 3.439891 4.680387 5.300856 11 12 13 14 15 11 H 0.000000 12 H 2.491130 0.000000 13 H 5.483402 3.748973 0.000000 14 H 4.691884 2.486286 1.800804 0.000000 15 H 5.887545 5.603260 3.776592 5.137611 0.000000 16 H 5.942280 4.959761 2.143622 3.776048 1.804174 17 S 3.526694 2.781778 4.378476 4.026296 4.737449 18 O 3.737254 3.707568 4.640365 4.770605 3.773972 19 O 4.623522 3.106817 4.061321 3.646675 5.193829 16 17 18 19 16 H 0.000000 17 S 4.684211 0.000000 18 O 4.257393 1.483768 0.000000 19 O 4.734828 1.428006 2.644852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977194 1.1075035 0.9395309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8890153663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.090633 -0.004562 0.031534 Rot= 1.000000 -0.000007 -0.000038 0.000015 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) = 0.907682667588E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005371102 -0.002561911 -0.003285235 2 6 -0.001027766 -0.000019908 0.001288767 3 6 -0.000029364 -0.000339483 -0.000198451 4 6 -0.000014424 -0.000193420 0.000054760 5 6 -0.002864207 -0.001063773 -0.003525189 6 6 0.000256654 0.001363563 -0.000532350 7 6 0.000150062 0.000215423 0.000113975 8 6 0.000119563 -0.000012616 0.000183384 9 1 -0.000176643 -0.000036215 -0.000098625 10 1 0.000312770 -0.000079458 0.000068488 11 1 0.000274808 -0.000107679 0.000120907 12 1 -0.000060649 0.000026287 -0.000095036 13 1 0.000037924 0.000006999 0.000048248 14 1 -0.000010665 -0.000006327 -0.000000213 15 1 -0.000028116 0.000002042 -0.000020168 16 1 0.000086210 0.000064563 0.000067564 17 16 0.001565995 0.000060311 0.004309016 18 8 0.006115581 0.002651387 0.001559837 19 8 0.000663369 0.000030215 -0.000059678 ------------------------------------------------------------------- Cartesian Forces: Max 0.006115581 RMS 0.001577464 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 = 0.000006224 at pt 44 Maximum DWI gradient std dev = 0.035470916 at pt 38 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 0.904365 1.368390 -0.546138 2 6 0 0.435345 2.051824 0.601230 3 6 0 1.466159 -0.002684 -0.375240 4 6 0 0.823211 -0.804543 0.699181 5 6 0 -0.247433 -0.105044 1.443037 6 6 0 -0.166311 1.289390 1.596983 7 6 0 2.454653 -0.448008 -1.160980 8 6 0 1.164784 -2.071155 0.976914 9 1 0 1.216807 1.930753 -1.430049 10 1 0 0.411060 3.135047 0.623983 11 1 0 -0.674206 1.775619 2.430406 12 1 0 -0.781998 -0.698321 2.185566 13 1 0 1.930694 -2.615536 0.446000 14 1 0 0.692204 -2.655475 1.752434 15 1 0 2.905803 0.140976 -1.946710 16 1 0 2.882948 -1.437894 -1.073376 17 16 0 -1.565355 -0.123777 -0.407083 18 8 0 -0.708126 0.828191 -1.185380 19 8 0 -1.831437 -1.512936 -0.616205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415456 0.000000 3 C 1.491530 2.497414 0.000000 4 C 2.505802 2.884245 1.486856 0.000000 5 C 2.730286 2.413898 2.500602 1.479493 0.000000 6 C 2.396989 1.390978 2.867766 2.483900 1.405250 7 C 2.465912 3.664989 1.338962 2.499783 3.768262 8 C 3.770673 4.203829 2.489522 1.340938 2.465202 9 H 1.093239 2.179779 2.216524 3.488608 3.813541 10 H 2.175686 1.083734 3.457895 3.961804 3.406266 11 H 3.393750 2.157145 3.951604 3.449150 2.166547 12 H 3.818025 3.399314 3.477909 2.190278 1.090452 13 H 4.231944 4.903511 2.777989 2.137830 3.469999 14 H 4.638958 4.852825 3.487593 2.133648 2.735569 15 H 2.733843 4.030695 2.136055 3.497419 4.636142 16 H 3.473902 4.579650 2.134130 2.790270 4.231797 17 S 2.888843 3.122937 3.034099 2.718917 2.271611 18 O 1.816748 2.448832 2.464588 2.926155 2.826967 19 O 3.973860 4.396358 3.634978 3.046181 2.954947 6 7 8 9 10 6 C 0.000000 7 C 4.182627 0.000000 8 C 3.667365 2.978079 0.000000 9 H 3.389290 2.695026 4.670273 0.000000 10 H 2.164840 4.494513 5.272305 2.513682 0.000000 11 H 1.090398 5.256646 4.504686 4.301524 2.507790 12 H 2.162521 4.662395 2.671231 4.896930 4.307741 13 H 4.579372 2.748653 1.079277 4.969702 5.950644 14 H 4.040195 4.057969 1.079904 5.606861 5.906148 15 H 4.828510 1.080653 4.058602 2.514547 4.668690 16 H 4.885374 1.082121 2.748962 3.775052 5.468367 17 S 2.823234 4.102919 3.627862 3.606658 3.948322 18 O 2.871900 3.410637 4.073022 2.231788 3.138145 19 O 3.940036 4.449878 3.439037 4.670453 5.307599 11 12 13 14 15 11 H 0.000000 12 H 2.488361 0.000000 13 H 5.477738 3.749734 0.000000 14 H 4.686290 2.488238 1.800617 0.000000 15 H 5.886227 5.601785 3.778129 5.138466 0.000000 16 H 5.937718 4.959788 2.145258 3.777177 1.804457 17 S 3.528909 2.768678 4.377096 4.021141 4.736222 18 O 3.738004 3.701211 4.635086 4.767347 3.756644 19 O 4.629861 3.100781 4.061728 3.644806 5.191060 16 17 18 19 16 H 0.000000 17 S 4.685962 0.000000 18 O 4.247763 1.498943 0.000000 19 O 4.737094 1.429788 2.658319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2994547 1.1125737 0.9420553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1672105190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000195 -0.000031 0.000088 Rot= 1.000000 -0.000020 -0.000043 0.000031 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) = 0.754403617339E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.44D-09 Max=7.03D-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 -0.012136029 -0.005481127 -0.006910659 2 6 -0.002049298 -0.000092903 0.002287582 3 6 -0.000028424 -0.000796375 -0.000345721 4 6 0.000124001 -0.000391109 0.000136597 5 6 -0.006407013 -0.001879124 -0.007849947 6 6 0.000407580 0.002480391 -0.000964584 7 6 0.000397746 0.000412602 0.000200259 8 6 0.000281762 -0.000079439 0.000378332 9 1 -0.000438977 -0.000117301 -0.000188384 10 1 0.000726626 -0.000101088 0.000170606 11 1 0.000598358 -0.000213872 0.000354104 12 1 -0.000147652 0.000056556 -0.000227839 13 1 0.000088453 0.000009404 0.000098435 14 1 -0.000031153 -0.000022661 -0.000008985 15 1 -0.000065204 -0.000000471 -0.000058109 16 1 0.000197188 0.000120427 0.000147324 17 16 0.003571780 0.000340698 0.009623459 18 8 0.013494616 0.005872482 0.003331686 19 8 0.001415640 -0.000117088 -0.000174155 ------------------------------------------------------------------- Cartesian Forces: Max 0.013494616 RMS 0.003469809 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 = 0.000004241 at pt 70 Maximum DWI gradient std dev = 0.011232962 at pt 14 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # 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 0.880745 1.357837 -0.559367 2 6 0 0.431369 2.051395 0.605686 3 6 0 1.466156 -0.004232 -0.375758 4 6 0 0.823567 -0.805226 0.699491 5 6 0 -0.259847 -0.108460 1.427764 6 6 0 -0.165424 1.294054 1.594963 7 6 0 2.455481 -0.447261 -1.160650 8 6 0 1.165357 -2.071379 0.977622 9 1 0 1.207028 1.928175 -1.434469 10 1 0 0.428086 3.134461 0.628063 11 1 0 -0.661142 1.771509 2.440297 12 1 0 -0.785299 -0.697273 2.180521 13 1 0 1.932545 -2.615321 0.448292 14 1 0 0.691485 -2.655961 1.752104 15 1 0 2.904403 0.140997 -1.948208 16 1 0 2.887488 -1.435509 -1.070051 17 16 0 -1.562818 -0.123498 -0.400023 18 8 0 -0.688527 0.836818 -1.180805 19 8 0 -1.829414 -1.513280 -0.616481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428394 0.000000 3 C 1.493871 2.501924 0.000000 4 C 2.503364 2.884943 1.486833 0.000000 5 C 2.720233 2.412170 2.498528 1.479746 0.000000 6 C 2.395762 1.381446 2.869032 2.487358 1.415598 7 C 2.469760 3.668822 1.338317 2.500282 3.766653 8 C 3.768669 4.204086 2.489019 1.340643 2.467161 9 H 1.094326 2.186107 2.218606 3.488883 3.806834 10 H 2.184327 1.083302 3.454945 3.960131 3.410178 11 H 3.398017 2.153534 3.950800 3.445914 2.172682 12 H 3.808696 3.393458 3.476193 2.189418 1.090616 13 H 4.231743 4.904747 2.777474 2.137611 3.471354 14 H 4.635654 4.851920 3.487059 2.133228 2.738611 15 H 2.739484 4.035826 2.135941 3.497932 4.633777 16 H 3.477153 4.582479 2.133255 2.790753 4.231530 17 S 2.861948 3.117433 3.031418 2.714501 2.244719 18 O 1.766425 2.433292 2.449107 2.918603 2.807480 19 O 3.948612 4.394512 3.632624 3.044902 2.935301 6 7 8 9 10 6 C 0.000000 7 C 4.182669 0.000000 8 C 3.671271 2.978991 0.000000 9 H 3.385733 2.697462 4.670798 0.000000 10 H 2.162000 4.487601 5.269396 2.513149 0.000000 11 H 1.090087 5.253865 4.499256 4.304464 2.515600 12 H 2.166219 4.661393 2.672114 4.891880 4.308667 13 H 4.582526 2.750026 1.079185 4.971370 5.946067 14 H 4.044948 4.058839 1.079867 5.606633 5.904391 15 H 4.827778 1.080660 4.059479 2.517739 4.661561 16 H 4.886009 1.082346 2.750096 3.777712 5.460483 17 S 2.818179 4.102450 3.624235 3.598818 3.954106 18 O 2.861395 3.396181 4.068575 2.201939 3.130174 19 O 3.942140 4.448914 3.438210 4.661834 5.314761 11 12 13 14 15 11 H 0.000000 12 H 2.485514 0.000000 13 H 5.471707 3.750494 0.000000 14 H 4.680352 2.490159 1.800502 0.000000 15 H 5.884781 5.600268 3.779552 5.139289 0.000000 16 H 5.932982 4.959896 2.146914 3.778424 1.804665 17 S 3.531500 2.755533 4.375658 4.015831 4.735282 18 O 3.739889 3.696121 4.630469 4.765070 3.739281 19 O 4.636657 3.095038 4.062089 3.642917 5.188367 16 17 18 19 16 H 0.000000 17 S 4.687806 0.000000 18 O 4.238350 1.515326 0.000000 19 O 4.739297 1.431580 2.672648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3009534 1.1173440 0.9443698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4248242051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000226 -0.000035 0.000099 Rot= 1.000000 -0.000026 -0.000044 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483434709139E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018863480 -0.008383377 -0.010458244 2 6 -0.002944545 -0.000103668 0.003185148 3 6 0.000053723 -0.001200024 -0.000427670 4 6 0.000361402 -0.000576021 0.000215681 5 6 -0.009986632 -0.002695116 -0.012261393 6 6 0.000441604 0.003507929 -0.001216996 7 6 0.000660951 0.000593463 0.000297624 8 6 0.000434118 -0.000143963 0.000595429 9 1 -0.000615026 -0.000180470 -0.000244399 10 1 0.001179771 -0.000127562 0.000265732 11 1 0.000946848 -0.000338487 0.000618310 12 1 -0.000239215 0.000079117 -0.000361071 13 1 0.000138099 0.000014062 0.000150718 14 1 -0.000054826 -0.000041650 -0.000020688 15 1 -0.000103301 -0.000003220 -0.000094619 16 1 0.000303999 0.000178845 0.000218096 17 16 0.005203376 0.000437280 0.015448986 18 8 0.020887690 0.009372810 0.004411146 19 8 0.002195443 -0.000389949 -0.000321790 ------------------------------------------------------------------- Cartesian Forces: Max 0.020887690 RMS 0.005376363 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 = 0.000004338 at pt 26 Maximum DWI gradient std dev = 0.006968135 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91520 # 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 0.857197 1.347345 -0.572406 2 6 0 0.427664 2.051112 0.609778 3 6 0 1.466253 -0.005716 -0.376236 4 6 0 0.824069 -0.805915 0.699749 5 6 0 -0.272399 -0.111832 1.412335 6 6 0 -0.164806 1.298446 1.593338 7 6 0 2.456331 -0.446515 -1.160277 8 6 0 1.165907 -2.071579 0.978389 9 1 0 1.198424 1.925667 -1.438172 10 1 0 0.445997 3.133593 0.632093 11 1 0 -0.647347 1.766885 2.450660 12 1 0 -0.788996 -0.696314 2.175059 13 1 0 1.934543 -2.615030 0.450670 14 1 0 0.690636 -2.656560 1.751697 15 1 0 2.902883 0.141008 -1.949718 16 1 0 2.892102 -1.433024 -1.066812 17 16 0 -1.560435 -0.123298 -0.392624 18 8 0 -0.668969 0.845701 -1.177010 19 8 0 -1.827326 -1.513718 -0.616812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441300 0.000000 3 C 1.496732 2.506279 0.000000 4 C 2.501201 2.885800 1.486763 0.000000 5 C 2.710052 2.410915 2.496629 1.480463 0.000000 6 C 2.395272 1.372923 2.870613 2.490927 1.425912 7 C 2.474017 3.672429 1.337640 2.500629 3.765145 8 C 3.766871 4.204457 2.488575 1.340298 2.469340 9 H 1.095647 2.191782 2.220288 3.488895 3.800014 10 H 2.193305 1.082866 3.451509 3.958187 3.414331 11 H 3.402734 2.150647 3.949780 3.442392 2.179056 12 H 3.799350 3.388025 3.474504 2.188728 1.090981 13 H 4.231758 4.906005 2.776975 2.137309 3.472951 14 H 4.632543 4.851321 3.486639 2.132905 2.741941 15 H 2.745372 4.040572 2.135715 3.498257 4.631386 16 H 3.480766 4.585152 2.132404 2.791194 4.231522 17 S 2.835499 3.112139 3.029015 2.710186 2.217441 18 O 1.716500 2.418312 2.434199 2.911911 2.789058 19 O 3.923560 4.392895 3.630373 3.043718 2.915565 6 7 8 9 10 6 C 0.000000 7 C 4.183020 0.000000 8 C 3.675056 2.979920 0.000000 9 H 3.382581 2.699408 4.671060 0.000000 10 H 2.159823 4.480091 5.266119 2.512217 0.000000 11 H 1.089625 5.250794 4.493249 4.307563 2.523981 12 H 2.169581 4.660367 2.673017 4.886723 4.309772 13 H 4.585658 2.751340 1.079179 4.972678 5.940989 14 H 4.049560 4.059750 1.079857 5.606239 5.902477 15 H 4.827383 1.080652 4.060349 2.520290 4.653773 16 H 4.886923 1.082512 2.751427 3.779849 5.451945 17 S 2.813038 4.102216 3.620554 3.592037 3.960197 18 O 2.852015 3.381953 4.064854 2.172944 3.122572 19 O 3.944237 4.447920 3.437342 4.653941 5.322149 11 12 13 14 15 11 H 0.000000 12 H 2.482613 0.000000 13 H 5.465098 3.751353 0.000000 14 H 4.673929 2.492210 1.800472 0.000000 15 H 5.883106 5.598648 3.780911 5.140126 0.000000 16 H 5.927878 4.960136 2.148676 3.779879 1.804776 17 S 3.534231 2.741616 4.374328 4.010342 4.734512 18 O 3.742865 3.691691 4.626476 4.763579 3.721800 19 O 4.643716 3.088823 4.062519 3.640887 5.185521 16 17 18 19 16 H 0.000000 17 S 4.689882 0.000000 18 O 4.229180 1.532623 0.000000 19 O 4.741520 1.433443 2.687466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3023506 1.1218931 0.9465437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6714903071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000251 -0.000041 0.000106 Rot= 1.000000 -0.000031 -0.000043 0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106194027370E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024153989 -0.010622584 -0.013132297 2 6 -0.003466876 -0.000080332 0.003608974 3 6 0.000100140 -0.001495115 -0.000508942 4 6 0.000577172 -0.000744208 0.000190512 5 6 -0.013077839 -0.003289934 -0.016029867 6 6 0.000294406 0.004059570 -0.001212486 7 6 0.000909810 0.000778955 0.000421703 8 6 0.000549983 -0.000174222 0.000850770 9 1 -0.000707699 -0.000232357 -0.000264284 10 1 0.001598902 -0.000174907 0.000337213 11 1 0.001271386 -0.000473248 0.000858849 12 1 -0.000358789 0.000086868 -0.000517371 13 1 0.000194981 0.000028957 0.000212922 14 1 -0.000083577 -0.000062527 -0.000035825 15 1 -0.000144891 -0.000002969 -0.000128353 16 1 0.000409490 0.000239983 0.000282221 17 16 0.006432319 0.000492044 0.020964706 18 8 0.026680041 0.012265859 0.004616858 19 8 0.002975032 -0.000599833 -0.000515302 ------------------------------------------------------------------- Cartesian Forces: Max 0.026680041 RMS 0.006930299 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 = 0.000008487 at pt 27 Maximum DWI gradient std dev = 0.005788317 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.22029 # 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 0.833809 1.337040 -0.585105 2 6 0 0.424320 2.050881 0.613311 3 6 0 1.466340 -0.007158 -0.376727 4 6 0 0.824636 -0.806639 0.699874 5 6 0 -0.285294 -0.115044 1.396541 6 6 0 -0.164497 1.302333 1.592087 7 6 0 2.457244 -0.445717 -1.159834 8 6 0 1.166444 -2.071740 0.979278 9 1 0 1.190717 1.923100 -1.441284 10 1 0 0.464984 3.132285 0.636061 11 1 0 -0.632653 1.761564 2.461538 12 1 0 -0.793562 -0.695520 2.168690 13 1 0 1.936887 -2.614556 0.453385 14 1 0 0.689587 -2.657290 1.751193 15 1 0 2.901151 0.141043 -1.951303 16 1 0 2.897058 -1.430265 -1.063459 17 16 0 -1.558102 -0.123105 -0.384729 18 8 0 -0.649609 0.854676 -1.174016 19 8 0 -1.825062 -1.514164 -0.617235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453771 0.000000 3 C 1.500128 2.510280 0.000000 4 C 2.499323 2.886723 1.486615 0.000000 5 C 2.699604 2.410027 2.494863 1.481753 0.000000 6 C 2.395409 1.365662 2.872390 2.494432 1.435893 7 C 2.478724 3.675571 1.336967 2.500837 3.763762 8 C 3.765331 4.204840 2.488209 1.339917 2.471903 9 H 1.097220 2.196600 2.221519 3.488559 3.792873 10 H 2.202314 1.082408 3.447399 3.955825 3.418537 11 H 3.407751 2.148683 3.948405 3.438433 2.185530 12 H 3.789858 3.383069 3.472772 2.188226 1.091560 13 H 4.232063 4.907111 2.776513 2.136919 3.474937 14 H 4.629661 4.850981 3.486343 2.132702 2.745758 15 H 2.751510 4.044678 2.135401 3.498394 4.628938 16 H 3.484794 4.587414 2.131616 2.791628 4.231874 17 S 2.809522 3.106814 3.026675 2.705739 2.189299 18 O 1.667340 2.403907 2.419849 2.905999 2.771433 19 O 3.898716 4.391299 3.627980 3.042411 2.895464 6 7 8 9 10 6 C 0.000000 7 C 4.183572 0.000000 8 C 3.678492 2.980925 0.000000 9 H 3.379836 2.700851 4.671023 0.000000 10 H 2.158462 4.471738 5.262292 2.510812 0.000000 11 H 1.089041 5.247275 4.486432 4.310776 2.532992 12 H 2.172466 4.659314 2.674005 4.881233 4.311030 13 H 4.588516 2.752655 1.079257 4.973617 5.935154 14 H 4.053812 4.060757 1.079868 5.605623 5.900267 15 H 4.827257 1.080631 4.061271 2.522188 4.645094 16 H 4.887958 1.082617 2.753051 3.781456 5.442446 17 S 2.807456 4.102178 3.616745 3.585982 3.966416 18 O 2.843775 3.368050 4.061851 2.144705 3.115478 19 O 3.946040 4.446811 3.436401 4.646370 5.329592 11 12 13 14 15 11 H 0.000000 12 H 2.479701 0.000000 13 H 5.457623 3.752376 0.000000 14 H 4.666818 2.494510 1.800524 0.000000 15 H 5.881074 5.596882 3.782282 5.141027 0.000000 16 H 5.922182 4.960576 2.150648 3.781637 1.804797 17 S 3.536902 2.726193 4.373182 4.004543 4.733800 18 O 3.746997 3.687480 4.623199 4.762793 3.704234 19 O 4.650922 3.081484 4.063170 3.638633 5.182329 16 17 18 19 16 H 0.000000 17 S 4.692312 0.000000 18 O 4.220430 1.550609 0.000000 19 O 4.743898 1.435399 2.702424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037678 1.1262874 0.9486342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9143515344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000276 -0.000051 0.000110 Rot= 1.000000 -0.000036 -0.000041 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346380426060E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.33D-09 Max=3.78D-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 -0.026973467 -0.011729662 -0.014389133 2 6 -0.003512510 -0.000121085 0.003443462 3 6 0.000038681 -0.001657191 -0.000607116 4 6 0.000665824 -0.000883298 0.000024169 5 6 -0.015334203 -0.003506294 -0.018729122 6 6 0.000001382 0.003943780 -0.001032143 7 6 0.001131087 0.000976672 0.000566288 8 6 0.000620210 -0.000150472 0.001142946 9 1 -0.000720674 -0.000269621 -0.000253290 10 1 0.001923820 -0.000244915 0.000377065 11 1 0.001530000 -0.000607995 0.001032173 12 1 -0.000510159 0.000075652 -0.000695424 13 1 0.000260910 0.000057262 0.000289799 14 1 -0.000116830 -0.000082201 -0.000053104 15 1 -0.000187154 0.000001642 -0.000157427 16 1 0.000510484 0.000303096 0.000341089 17 16 0.007271243 0.000643681 0.025553481 18 8 0.029666337 0.013876850 0.003901876 19 8 0.003735017 -0.000625900 -0.000755589 ------------------------------------------------------------------- Cartesian Forces: Max 0.029666337 RMS 0.007879245 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 = 0.000010610 at pt 28 Maximum DWI gradient std dev = 0.004918513 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52536 # 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 0.810871 1.327057 -0.597323 2 6 0 0.421379 2.050583 0.616220 3 6 0 1.466327 -0.008579 -0.377278 4 6 0 0.825163 -0.807421 0.699789 5 6 0 -0.298791 -0.118052 1.380076 6 6 0 -0.164501 1.305564 1.591117 7 6 0 2.458262 -0.444802 -1.159292 8 6 0 1.166981 -2.071835 0.980365 9 1 0 1.183801 1.920434 -1.443907 10 1 0 0.485302 3.130351 0.640016 11 1 0 -0.616822 1.755305 2.472976 12 1 0 -0.799456 -0.694974 2.160921 13 1 0 1.939793 -2.613778 0.456741 14 1 0 0.688252 -2.658158 1.750565 15 1 0 2.899129 0.141142 -1.953026 16 1 0 2.902625 -1.427054 -1.059786 17 16 0 -1.555730 -0.122854 -0.376121 18 8 0 -0.630729 0.863561 -1.171955 19 8 0 -1.822482 -1.514521 -0.617793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465565 0.000000 3 C 1.503983 2.513783 0.000000 4 C 2.497740 2.887597 1.486376 0.000000 5 C 2.688828 2.409377 2.493174 1.483675 0.000000 6 C 2.396056 1.359681 2.874222 2.497720 1.445426 7 C 2.483785 3.678081 1.336327 2.500937 3.762512 8 C 3.764091 4.205099 2.487936 1.339516 2.474980 9 H 1.099035 2.200533 2.222298 3.487872 3.785285 10 H 2.211079 1.081920 3.442409 3.952863 3.422661 11 H 3.412981 2.147695 3.946485 3.433814 2.192040 12 H 3.780169 3.378554 3.470932 2.187907 1.092348 13 H 4.232694 4.907879 2.776116 2.136445 3.477421 14 H 4.627046 4.850794 3.486170 2.132627 2.750210 15 H 2.757743 4.047992 2.135023 3.498363 4.626386 16 H 3.489188 4.589067 2.130925 2.792114 4.232668 17 S 2.784236 3.101215 3.024217 2.700901 2.159664 18 O 1.619642 2.390297 2.406197 2.900902 2.754380 19 O 3.874214 4.389495 3.625186 3.040730 2.874585 6 7 8 9 10 6 C 0.000000 7 C 4.184186 0.000000 8 C 3.681397 2.982075 0.000000 9 H 3.377477 2.701777 4.670716 0.000000 10 H 2.157935 4.462263 5.257686 2.508891 0.000000 11 H 1.088364 5.243089 4.478486 4.314103 2.542670 12 H 2.174856 4.658232 2.675133 4.875290 4.312408 13 H 4.590871 2.754057 1.079408 4.974240 5.928250 14 H 4.057549 4.061914 1.079891 5.604795 5.897571 15 H 4.827283 1.080606 4.062313 2.523378 4.635278 16 H 4.888942 1.082672 2.755072 3.782536 5.431640 17 S 2.801058 4.102333 3.612719 3.580534 3.972617 18 O 2.836777 3.354674 4.059654 2.117418 3.109196 19 O 3.947286 4.445480 3.435345 4.638871 5.336927 11 12 13 14 15 11 H 0.000000 12 H 2.476813 0.000000 13 H 5.448887 3.753601 0.000000 14 H 4.658728 2.497150 1.800640 0.000000 15 H 5.878514 5.594925 3.783767 5.142047 0.000000 16 H 5.915600 4.961281 2.152955 3.783800 1.804751 17 S 3.539264 2.708479 4.372304 3.998251 4.733085 18 O 3.752456 3.683146 4.620836 4.762703 3.686714 19 O 4.658136 3.072376 4.064198 3.636043 5.178579 16 17 18 19 16 H 0.000000 17 S 4.695239 0.000000 18 O 4.212374 1.569074 0.000000 19 O 4.746541 1.437462 2.717102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053286 1.1305766 0.9506853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1584979892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000303 -0.000063 0.000113 Rot= 1.000000 -0.000041 -0.000037 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832541545901E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-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 -0.026757665 -0.011521453 -0.014078349 2 6 -0.003129243 -0.000289766 0.002843251 3 6 -0.000131799 -0.001688438 -0.000713825 4 6 0.000555883 -0.000981205 -0.000268424 5 6 -0.016603082 -0.003355615 -0.020212377 6 6 -0.000343374 0.003224067 -0.000830257 7 6 0.001319059 0.001185213 0.000717641 8 6 0.000646527 -0.000061242 0.001460310 9 1 -0.000655922 -0.000282517 -0.000218993 10 1 0.002117858 -0.000331597 0.000389962 11 1 0.001695561 -0.000733287 0.001112465 12 1 -0.000678044 0.000045981 -0.000877028 13 1 0.000333077 0.000097976 0.000381784 14 1 -0.000152783 -0.000096314 -0.000069802 15 1 -0.000223698 0.000011306 -0.000178556 16 1 0.000598958 0.000364222 0.000392610 17 16 0.007681325 0.000936570 0.028882647 18 8 0.029262187 0.013896185 0.002297957 19 8 0.004465174 -0.000420086 -0.001031018 ------------------------------------------------------------------- Cartesian Forces: Max 0.029262187 RMS 0.008126866 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004634099 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83041 # 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 0.788943 1.317600 -0.608893 2 6 0 0.418881 2.050078 0.618525 3 6 0 1.466137 -0.010002 -0.377933 4 6 0 0.825513 -0.808290 0.699404 5 6 0 -0.313223 -0.120861 1.362522 6 6 0 -0.164805 1.308011 1.590283 7 6 0 2.459448 -0.443689 -1.158608 8 6 0 1.167532 -2.071819 0.981753 9 1 0 1.177777 1.917730 -1.446105 10 1 0 0.507287 3.127565 0.644107 11 1 0 -0.599543 1.747754 2.485018 12 1 0 -0.807182 -0.694782 2.151211 13 1 0 1.943537 -2.612529 0.461156 14 1 0 0.686506 -2.659155 1.749786 15 1 0 2.896751 0.141369 -1.954936 16 1 0 2.909104 -1.423183 -1.055578 17 16 0 -1.553257 -0.122480 -0.366485 18 8 0 -0.612803 0.872127 -1.171132 19 8 0 -1.819389 -1.514681 -0.618548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476491 0.000000 3 C 1.508132 2.516665 0.000000 4 C 2.496475 2.888279 1.486041 0.000000 5 C 2.677763 2.408835 2.491505 1.486272 0.000000 6 C 2.397102 1.354867 2.875935 2.500625 1.454503 7 C 2.488958 3.679808 1.335741 2.500978 3.761386 8 C 3.763196 4.205050 2.487770 1.339106 2.478681 9 H 1.101033 2.203664 2.222678 3.486902 3.777211 10 H 2.219304 1.081410 3.436319 3.949086 3.426605 11 H 3.418363 2.147646 3.943758 3.428201 2.198567 12 H 3.770340 3.374406 3.468929 2.187766 1.093348 13 H 4.233675 4.908080 2.775811 2.135889 3.480495 14 H 4.624763 4.850593 3.486118 2.132681 2.755426 15 H 2.763731 4.050397 2.134599 3.498201 4.623660 16 H 3.493780 4.589921 2.130360 2.792742 4.233986 17 S 2.760162 3.095090 3.021510 2.695366 2.127710 18 O 1.574627 2.377985 2.393597 2.896801 2.737732 19 O 3.850364 4.387222 3.621690 3.038337 2.852352 6 7 8 9 10 6 C 0.000000 7 C 4.184681 0.000000 8 C 3.683569 2.983455 0.000000 9 H 3.375490 2.702154 4.670236 0.000000 10 H 2.158177 4.451356 5.252002 2.506440 0.000000 11 H 1.087622 5.237925 4.468948 4.317578 2.553018 12 H 2.176803 4.657126 2.676445 4.868877 4.313876 13 H 4.592458 2.755661 1.079618 4.974664 5.919879 14 H 4.060613 4.063295 1.079918 5.603833 5.894130 15 H 4.827293 1.080586 4.063564 2.523736 4.624060 16 H 4.889674 1.082689 2.757629 3.783082 5.419129 17 S 2.793393 4.102735 3.608374 3.575833 3.978684 18 O 2.831273 3.342193 4.058488 2.091667 3.104302 19 O 3.947680 4.443775 3.434103 4.631339 5.343984 11 12 13 14 15 11 H 0.000000 12 H 2.473969 0.000000 13 H 5.438322 3.755063 0.000000 14 H 4.649230 2.500202 1.800797 0.000000 15 H 5.875180 5.592738 3.785509 5.143257 0.000000 16 H 5.907729 4.962342 2.155769 3.786506 1.804667 17 S 3.540963 2.687554 4.371831 3.991223 4.732375 18 O 3.759565 3.678443 4.619748 4.763393 3.669513 19 O 4.665151 3.060778 4.065790 3.632952 5.174014 16 17 18 19 16 H 0.000000 17 S 4.698866 0.000000 18 O 4.205428 1.587814 0.000000 19 O 4.749527 1.439648 2.730944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3071678 1.1347846 0.9527270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4062789587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000337 -0.000077 0.000117 Rot= 1.000000 -0.000048 -0.000031 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130889328013E-01 A.U. after 15 cycles NFock= 14 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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.75D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023460424 -0.010051781 -0.012361920 2 6 -0.002416632 -0.000592000 0.002061972 3 6 -0.000359174 -0.001607601 -0.000808193 4 6 0.000217081 -0.001033852 -0.000653529 5 6 -0.016830755 -0.002950431 -0.020458456 6 6 -0.000646147 0.002082039 -0.000740443 7 6 0.001473661 0.001391567 0.000861802 8 6 0.000633315 0.000100453 0.001788496 9 1 -0.000518380 -0.000261254 -0.000169489 10 1 0.002160336 -0.000423292 0.000388795 11 1 0.001749500 -0.000839454 0.001086556 12 1 -0.000835155 0.000001706 -0.001032396 13 1 0.000405332 0.000148160 0.000485919 14 1 -0.000188755 -0.000100443 -0.000082640 15 1 -0.000245812 0.000026455 -0.000186714 16 1 0.000663262 0.000416406 0.000430212 17 16 0.007549092 0.001357535 0.030773032 18 8 0.025491905 0.012331473 -0.000057889 19 8 0.005157751 0.000004313 -0.001325115 ------------------------------------------------------------------- Cartesian Forces: Max 0.030773032 RMS 0.007715790 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= -0.0008644916 Current lowest Hessian eigenvalue = 0.0001212481 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010571 at pt 19 Maximum DWI gradient std dev = 0.005031954 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13535 # 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 0.769007 1.309015 -0.619557 2 6 0 0.416937 2.049180 0.620292 3 6 0 1.465712 -0.011452 -0.378736 4 6 0 0.825477 -0.809287 0.698576 5 6 0 -0.328946 -0.123516 1.343412 6 6 0 -0.165396 1.309476 1.589375 7 6 0 2.460898 -0.442270 -1.157721 8 6 0 1.168111 -2.071607 0.983607 9 1 0 1.172989 1.915167 -1.447895 10 1 0 0.531260 3.123653 0.648633 11 1 0 -0.580538 1.738422 2.497609 12 1 0 -0.817310 -0.695099 2.138964 13 1 0 1.948511 -2.610565 0.467247 14 1 0 0.684163 -2.660246 1.748839 15 1 0 2.893996 0.141831 -1.957043 16 1 0 2.916823 -1.418411 -1.050615 17 16 0 -1.550680 -0.121891 -0.355400 18 8 0 -0.596632 0.880016 -1.172074 19 8 0 -1.815480 -1.514496 -0.619599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486279 0.000000 3 C 1.512292 2.518768 0.000000 4 C 2.495570 2.888576 1.485612 0.000000 5 C 2.666626 2.408289 2.489810 1.489560 0.000000 6 C 2.398435 1.351072 2.877295 2.502901 1.463118 7 C 2.493816 3.680548 1.335222 2.501029 3.760386 8 C 3.762715 4.204421 2.487727 1.338690 2.483083 9 H 1.103071 2.206122 2.222757 3.485793 3.768744 10 H 2.226598 1.080909 3.428932 3.944246 3.430274 11 H 3.423796 2.148451 3.939868 3.421143 2.205059 12 H 3.760627 3.370578 3.466753 2.187809 1.094582 13 H 4.235030 4.907379 2.775639 2.135256 3.484234 14 H 4.622935 4.850126 3.486187 2.132855 2.761477 15 H 2.768893 4.051723 2.134137 3.497957 4.620689 16 H 3.498253 4.589722 2.129947 2.793640 4.235933 17 S 2.738288 3.088211 3.018503 2.688773 2.092510 18 O 1.534369 2.367878 2.382722 2.894041 2.721470 19 O 3.827766 4.384154 3.617095 3.034726 2.828077 6 7 8 9 10 6 C 0.000000 7 C 4.184803 0.000000 8 C 3.684687 2.985184 0.000000 9 H 3.373892 2.701929 4.669753 0.000000 10 H 2.159065 4.438719 5.244856 2.503534 0.000000 11 H 1.086842 5.231366 4.457163 4.321237 2.563916 12 H 2.178385 4.656040 2.677970 4.862133 4.315390 13 H 4.592874 2.757638 1.079873 4.975083 5.909548 14 H 4.062742 4.065009 1.079945 5.602897 5.889594 15 H 4.827044 1.080584 4.065145 2.523057 4.611218 16 H 4.889886 1.082677 2.760926 3.783058 5.404507 17 S 2.783878 4.103550 3.603631 3.572327 3.984484 18 O 2.827720 3.331237 4.058739 2.068617 3.101777 19 O 3.946791 4.441470 3.432559 4.623809 5.350516 11 12 13 14 15 11 H 0.000000 12 H 2.471176 0.000000 13 H 5.425140 3.756783 0.000000 14 H 4.637716 2.503682 1.800978 0.000000 15 H 5.870725 5.590306 3.787717 5.144759 0.000000 16 H 5.898052 4.963904 2.159343 3.789969 1.804573 17 S 3.541412 2.662377 4.372022 3.983163 4.731802 18 O 3.768778 3.673235 4.620528 4.765041 3.653160 19 O 4.671567 3.045887 4.068197 3.629112 5.168301 16 17 18 19 16 H 0.000000 17 S 4.703495 0.000000 18 O 4.200224 1.606543 0.000000 19 O 4.752862 1.441967 2.743083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094434 1.1388858 0.9547751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6561163759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000381 -0.000092 0.000126 Rot= 1.000000 -0.000057 -0.000022 0.000059 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) = -0.173882999421E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.29D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017735410 -0.007624721 -0.009679402 2 6 -0.001472438 -0.000986589 0.001325060 3 6 -0.000565952 -0.001434577 -0.000870153 4 6 -0.000333834 -0.001046408 -0.001094945 5 6 -0.015976655 -0.002438011 -0.019439247 6 6 -0.000839027 0.000723677 -0.000830965 7 6 0.001599561 0.001568573 0.000986456 8 6 0.000584283 0.000334754 0.002110893 9 1 -0.000327770 -0.000204221 -0.000113402 10 1 0.002040775 -0.000503656 0.000388247 11 1 0.001675367 -0.000913437 0.000950482 12 1 -0.000944012 -0.000051191 -0.001121537 13 1 0.000468183 0.000203549 0.000595437 14 1 -0.000220754 -0.000090521 -0.000087499 15 1 -0.000242782 0.000047407 -0.000174988 16 1 0.000689001 0.000449749 0.000443283 17 16 0.006701303 0.001882095 0.031041078 18 8 0.019105909 0.009496362 -0.002807094 19 8 0.005794252 0.000587164 -0.001621704 ------------------------------------------------------------------- Cartesian Forces: Max 0.031041078 RMS 0.006822854 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 = 0.000008955 at pt 33 Maximum DWI gradient std dev = 0.005890587 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44004 # 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 0.752497 1.301840 -0.628952 2 6 0 0.415799 2.047644 0.621604 3 6 0 1.465015 -0.012928 -0.379742 4 6 0 0.824735 -0.810472 0.697075 5 6 0 -0.346068 -0.126103 1.322574 6 6 0 -0.166246 1.309619 1.588108 7 6 0 2.462755 -0.440417 -1.156543 8 6 0 1.168725 -2.071052 0.986163 9 1 0 1.169977 1.913056 -1.449263 10 1 0 0.557132 3.118334 0.654069 11 1 0 -0.559962 1.726793 2.510318 12 1 0 -0.830224 -0.696153 2.123835 13 1 0 1.955205 -2.607535 0.475885 14 1 0 0.680985 -2.661312 1.747765 15 1 0 2.891002 0.142712 -1.959219 16 1 0 2.926029 -1.412524 -1.044766 17 16 0 -1.548154 -0.120942 -0.342488 18 8 0 -0.583418 0.886652 -1.175469 19 8 0 -1.810328 -1.513754 -0.621100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494482 0.000000 3 C 1.516049 2.519822 0.000000 4 C 2.495081 2.888209 1.485116 0.000000 5 C 2.655996 2.407691 2.488113 1.493449 0.000000 6 C 2.399896 1.348180 2.877946 2.504151 1.471102 7 C 2.497758 3.679983 1.334785 2.501189 3.759561 8 C 3.762744 4.202791 2.487842 1.338269 2.488091 9 H 1.104892 2.208028 2.222688 3.484762 3.760272 10 H 2.232479 1.080467 3.420208 3.938145 3.433517 11 H 3.429016 2.149954 3.934413 3.412177 2.211269 12 H 3.751641 3.367149 3.464508 2.188059 1.096076 13 H 4.236790 4.905272 2.775675 2.134555 3.488588 14 H 4.621739 4.849003 3.486392 2.133125 2.768197 15 H 2.772435 4.051671 2.133638 3.497702 4.617472 16 H 3.502130 4.588115 2.129715 2.794980 4.238608 17 S 2.720177 3.080479 3.015335 2.680811 2.053648 18 O 1.501909 2.361315 2.374553 2.893017 2.705961 19 O 3.807322 4.379898 3.610900 3.029149 2.801339 6 7 8 9 10 6 C 0.000000 7 C 4.184182 0.000000 8 C 3.684212 2.987420 0.000000 9 H 3.372722 2.701073 4.669521 0.000000 10 H 2.160360 4.424299 5.235844 2.500457 0.000000 11 H 1.086056 5.222977 4.442413 4.325005 2.574868 12 H 2.179677 4.655103 2.679635 4.855493 4.316860 13 H 4.591480 2.760223 1.080162 4.975794 5.896774 14 H 4.063445 4.067196 1.079970 5.602228 5.883522 15 H 4.826175 1.080613 4.067219 2.521130 4.596798 16 H 4.889198 1.082640 2.765222 3.782435 5.387615 17 S 2.771891 4.105136 3.598566 3.570762 3.989770 18 O 2.826711 3.322745 4.060871 2.050089 3.102978 19 O 3.943988 4.438241 3.430544 4.616395 5.356040 11 12 13 14 15 11 H 0.000000 12 H 2.468416 0.000000 13 H 5.408455 3.758688 0.000000 14 H 4.623516 2.507396 1.801169 0.000000 15 H 5.864745 5.587714 3.790687 5.146694 0.000000 16 H 5.886091 4.966151 2.164009 3.794460 1.804497 17 S 3.539654 2.632307 4.373375 3.973877 4.731748 18 O 3.780399 3.667641 4.623951 4.767816 3.638585 19 O 4.676573 3.027168 4.071729 3.624231 5.161099 16 17 18 19 16 H 0.000000 17 S 4.709532 0.000000 18 O 4.197560 1.624752 0.000000 19 O 4.756345 1.444397 2.752195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123194 1.1427557 0.9568267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9009341949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000431 -0.000105 0.000143 Rot= 1.000000 -0.000067 -0.000006 0.000060 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) = -0.210104765681E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011211920 -0.004887570 -0.006788225 2 6 -0.000417999 -0.001406927 0.000771094 3 6 -0.000682485 -0.001185164 -0.000897308 4 6 -0.001000007 -0.001031521 -0.001545553 5 6 -0.014019811 -0.001972835 -0.017104597 6 6 -0.000879371 -0.000621122 -0.001079684 7 6 0.001700933 0.001678931 0.001082384 8 6 0.000506554 0.000620553 0.002400895 9 1 -0.000134427 -0.000126614 -0.000063585 10 1 0.001769371 -0.000552089 0.000394977 11 1 0.001464455 -0.000934166 0.000719033 12 1 -0.000957878 -0.000104697 -0.001096552 13 1 0.000506705 0.000256676 0.000696499 14 1 -0.000241867 -0.000063666 -0.000078905 15 1 -0.000203535 0.000073907 -0.000136365 16 1 0.000662522 0.000452577 0.000421387 17 16 0.004979186 0.002498165 0.029439230 18 8 0.011834703 0.006081764 -0.005226260 19 8 0.006324871 0.001223798 -0.001908465 ------------------------------------------------------------------- Cartesian Forces: Max 0.029439230 RMS 0.005731487 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 = 0.000006603 at pt 33 Maximum DWI gradient std dev = 0.006678497 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74436 # 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 0.740544 1.296530 -0.636867 2 6 0 0.415855 2.045176 0.622545 3 6 0 1.464053 -0.014373 -0.381020 4 6 0 0.822920 -0.811907 0.694614 5 6 0 -0.363911 -0.128776 1.300836 6 6 0 -0.167254 1.308031 1.586169 7 6 0 2.465186 -0.438021 -1.154969 8 6 0 1.169365 -2.069959 0.989704 9 1 0 1.169000 1.911708 -1.450310 10 1 0 0.583875 3.111469 0.660899 11 1 0 -0.539012 1.712774 2.522051 12 1 0 -0.845364 -0.698203 2.106542 13 1 0 1.963980 -2.603107 0.487972 14 1 0 0.676811 -2.662070 1.746792 15 1 0 2.888288 0.144298 -1.961043 16 1 0 2.936602 -1.405539 -1.038160 17 16 0 -1.546151 -0.119410 -0.327810 18 8 0 -0.574215 0.891368 -1.181695 19 8 0 -1.803463 -1.512199 -0.623266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500671 0.000000 3 C 1.519009 2.519445 0.000000 4 C 2.495022 2.886836 1.484621 0.000000 5 C 2.646887 2.407110 2.486600 1.497579 0.000000 6 C 2.401274 1.346094 2.877455 2.503888 1.478006 7 C 2.500297 3.677715 1.334445 2.501556 3.759042 8 C 3.763358 4.199633 2.488204 1.337833 2.493177 9 H 1.106214 2.209473 2.222662 3.484042 3.752625 10 H 2.236682 1.080131 3.410454 3.930797 3.436133 11 H 3.433553 2.151832 3.927228 3.401235 2.216603 12 H 3.744376 3.364379 3.462512 2.188525 1.097818 13 H 4.239012 4.901157 2.776080 2.133803 3.493156 14 H 4.621298 4.846668 3.486779 2.133431 2.774807 15 H 2.773785 4.049839 2.133096 3.497512 4.614242 16 H 3.504980 4.584708 2.129690 2.796883 4.241982 17 S 2.707282 3.072145 3.012506 2.671592 2.012528 18 O 1.479725 2.359405 2.369807 2.893729 2.692189 19 O 3.789607 4.374052 3.602614 3.020779 2.772786 6 7 8 9 10 6 C 0.000000 7 C 4.182377 0.000000 8 C 3.681459 2.990316 0.000000 9 H 3.371974 2.699732 4.669833 0.000000 10 H 2.161645 4.408581 5.224760 2.497799 0.000000 11 H 1.085309 5.212638 4.424444 4.328572 2.584785 12 H 2.180732 4.654555 2.681077 4.849793 4.318126 13 H 4.587505 2.763703 1.080460 4.977196 5.881409 14 H 4.062012 4.069998 1.079994 5.602067 5.875505 15 H 4.824244 1.080680 4.069956 2.518042 4.581376 16 H 4.887176 1.082575 2.770705 3.781324 5.368938 17 S 2.757220 4.108105 3.593677 3.571763 3.994138 18 O 2.828479 3.317522 4.065034 2.037657 3.108886 19 O 3.938589 4.433726 3.427896 4.608978 5.359736 11 12 13 14 15 11 H 0.000000 12 H 2.465625 0.000000 13 H 5.387882 3.760431 0.000000 14 H 4.606355 2.510619 1.801363 0.000000 15 H 5.857016 5.585268 3.794767 5.149211 0.000000 16 H 5.871871 4.969178 2.170078 3.800194 1.804452 17 S 3.534535 2.598494 4.376674 3.963666 4.732995 18 O 3.793901 3.662343 4.630505 4.771585 3.626903 19 O 4.678922 3.005394 4.076586 3.618167 5.152297 16 17 18 19 16 H 0.000000 17 S 4.717393 0.000000 18 O 4.197883 1.641783 0.000000 19 O 4.759383 1.446847 2.756815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3158797 1.1461479 0.9588758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1308427510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000472 -0.000112 0.000173 Rot= 1.000000 -0.000074 0.000017 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239281804428E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006035777 -0.002691090 -0.004542777 2 6 0.000541976 -0.001783053 0.000415859 3 6 -0.000693976 -0.000895810 -0.000919477 4 6 -0.001565725 -0.001003935 -0.001921715 5 6 -0.011116991 -0.001675890 -0.013566411 6 6 -0.000749128 -0.001680510 -0.001346176 7 6 0.001772267 0.001697543 0.001147133 8 6 0.000423682 0.000893059 0.002612478 9 1 -0.000010296 -0.000058861 -0.000039568 10 1 0.001402703 -0.000552000 0.000393945 11 1 0.001142365 -0.000874790 0.000447416 12 1 -0.000839917 -0.000148808 -0.000927265 13 1 0.000501374 0.000293796 0.000764754 14 1 -0.000241457 -0.000020798 -0.000050683 15 1 -0.000124456 0.000103862 -0.000070481 16 1 0.000583008 0.000418374 0.000365986 17 16 0.002431611 0.003177873 0.025855490 18 8 0.005926165 0.003017164 -0.006433250 19 8 0.006652571 0.001783874 -0.002185257 ------------------------------------------------------------------- Cartesian Forces: Max 0.025855490 RMS 0.004660990 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 = 0.000004260 at pt 33 Maximum DWI gradient std dev = 0.006753628 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04846 # 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 0.732575 1.292849 -0.643760 2 6 0 0.417398 2.041465 0.623163 3 6 0 1.462841 -0.015727 -0.382720 4 6 0 0.819869 -0.813659 0.690954 5 6 0 -0.381009 -0.131823 1.280134 6 6 0 -0.168192 1.304496 1.583413 7 6 0 2.468395 -0.435000 -1.152870 8 6 0 1.170057 -2.068166 0.994509 9 1 0 1.169267 1.911082 -1.451520 10 1 0 0.610077 3.103057 0.669184 11 1 0 -0.519556 1.697089 2.531508 12 1 0 -0.860752 -0.701463 2.089270 13 1 0 1.974778 -2.597215 0.504084 14 1 0 0.671764 -2.662029 1.746488 15 1 0 2.886834 0.146960 -1.961761 16 1 0 2.948085 -1.397718 -1.031070 17 16 0 -1.545475 -0.116988 -0.312032 18 8 0 -0.568874 0.893839 -1.190278 19 8 0 -1.794449 -1.509580 -0.626423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504944 0.000000 3 C 1.521119 2.517298 0.000000 4 C 2.495288 2.884148 1.484211 0.000000 5 C 2.640290 2.406708 2.485627 1.501380 0.000000 6 C 2.402461 1.344663 2.875576 2.501865 1.483335 7 C 2.501545 3.673386 1.334189 2.502141 3.759060 8 C 3.764538 4.194456 2.488973 1.337373 2.497361 9 H 1.106973 2.210570 2.222862 3.483747 3.746832 10 H 2.239571 1.079917 3.400077 3.922391 3.438017 11 H 3.437088 2.153662 3.918720 3.389035 2.220373 12 H 3.739709 3.362556 3.461221 2.189146 1.099701 13 H 4.241840 4.894585 2.777152 2.133027 3.497162 14 H 4.621477 4.842460 3.487440 2.133673 2.779885 15 H 2.773269 4.045874 2.132509 3.497432 4.611551 16 H 3.506800 4.579175 2.129837 2.799249 4.245824 17 S 2.699481 3.063719 3.010850 2.661988 1.972610 18 O 1.466854 2.361852 2.367980 2.895374 2.681457 19 O 3.773561 4.366194 3.591785 3.009060 2.744263 6 7 8 9 10 6 C 0.000000 7 C 4.179077 0.000000 8 C 3.675945 2.994020 0.000000 9 H 3.371582 2.698338 4.670919 0.000000 10 H 2.162483 4.392161 5.211618 2.496174 0.000000 11 H 1.084652 5.200799 4.403897 4.331562 2.592502 12 H 2.181605 4.654642 2.681523 4.845984 4.319068 13 H 4.580461 2.768452 1.080733 4.979756 5.863681 14 H 4.057764 4.073551 1.080019 5.602510 5.865203 15 H 4.820926 1.080774 4.073529 2.514460 4.565524 16 H 4.883509 1.082480 2.777383 3.780096 5.349217 17 S 2.740481 4.113307 3.590022 3.575098 3.997233 18 O 2.832410 3.315451 4.070707 2.030804 3.119001 19 O 3.930281 4.427607 3.424578 4.600579 5.360668 11 12 13 14 15 11 H 0.000000 12 H 2.462730 0.000000 13 H 5.364066 3.761239 0.000000 14 H 4.586656 2.511957 1.801559 0.000000 15 H 5.847723 5.583464 3.800359 5.152481 0.000000 16 H 5.856136 4.972779 2.177801 3.807223 1.804430 17 S 3.525493 2.564509 4.382893 3.953592 4.736732 18 O 3.807800 3.658636 4.639880 4.775770 3.618692 19 O 4.677671 2.983258 4.082654 3.611239 5.142145 16 17 18 19 16 H 0.000000 17 S 4.727511 0.000000 18 O 4.200664 1.657359 0.000000 19 O 4.761079 1.449187 2.756155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3200642 1.1487876 0.9609630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3429360978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000498 -0.000110 0.000225 Rot= 1.000000 -0.000071 0.000042 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262078519241E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003160401 -0.001473138 -0.003232408 2 6 0.001172013 -0.002050760 0.000161945 3 6 -0.000654538 -0.000652750 -0.000975733 4 6 -0.001781842 -0.000969931 -0.002100118 5 6 -0.007737025 -0.001541851 -0.009325631 6 6 -0.000458774 -0.002230945 -0.001412399 7 6 0.001802198 0.001632371 0.001183096 8 6 0.000383147 0.001056367 0.002688633 9 1 0.000011700 -0.000024564 -0.000052256 10 1 0.001028257 -0.000509723 0.000352541 11 1 0.000786188 -0.000724443 0.000214447 12 1 -0.000605125 -0.000174156 -0.000646265 13 1 0.000438576 0.000297225 0.000771077 14 1 -0.000208653 0.000031449 0.000000986 15 1 -0.000019170 0.000132509 0.000010016 16 1 0.000472878 0.000355743 0.000297227 17 16 -0.000503504 0.003799996 0.020665462 18 8 0.002382978 0.000861502 -0.006132095 19 8 0.006651098 0.002185098 -0.002468524 ------------------------------------------------------------------- Cartesian Forces: Max 0.020665462 RMS 0.003642934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002930 at pt 28 Maximum DWI gradient std dev = 0.007035043 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35261 # 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 0.726682 1.289843 -0.650562 2 6 0 0.420438 2.036145 0.623330 3 6 0 1.461297 -0.017110 -0.385148 4 6 0 0.815809 -0.815832 0.686031 5 6 0 -0.395741 -0.135588 1.262758 6 6 0 -0.168630 1.299140 1.580086 7 6 0 2.472708 -0.431222 -1.150043 8 6 0 1.170976 -2.065632 1.000898 9 1 0 1.169048 1.910613 -1.453802 10 1 0 0.634928 3.093010 0.678143 11 1 0 -0.502824 1.681226 2.538045 12 1 0 -0.873667 -0.706084 2.074823 13 1 0 1.987043 -2.590292 0.524260 14 1 0 0.666479 -2.660505 1.747965 15 1 0 2.887923 0.151169 -1.960413 16 1 0 2.960245 -1.389245 -1.023488 17 16 0 -1.547109 -0.113293 -0.296091 18 8 0 -0.566470 0.894094 -1.200132 19 8 0 -1.782854 -1.505574 -0.631172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507830 0.000000 3 C 1.522574 2.513219 0.000000 4 C 2.495655 2.879934 1.483925 0.000000 5 C 2.636756 2.406541 2.485602 1.504394 0.000000 6 C 2.403635 1.343711 2.872511 2.498312 1.486849 7 C 2.502030 3.666683 1.333981 2.502880 3.759921 8 C 3.766156 4.186937 2.490352 1.336894 2.499649 9 H 1.107356 2.211482 2.223409 3.483843 3.743688 10 H 2.241716 1.079804 3.389148 3.913033 3.439172 11 H 3.439779 2.155113 3.909881 3.376988 2.222305 12 H 3.737989 3.361749 3.460953 2.189776 1.101511 13 H 4.245487 4.885486 2.779333 2.132291 3.499801 14 H 4.621883 4.835686 3.488472 2.133734 2.781895 15 H 2.771868 4.039473 2.131910 3.497487 4.610153 16 H 3.507904 4.571206 2.130042 2.801761 4.249849 17 S 2.695286 3.055595 3.011260 2.653584 1.938081 18 O 1.459756 2.367125 2.367769 2.896921 2.674924 19 O 3.756662 4.355691 3.577788 2.993964 2.718072 6 7 8 9 10 6 C 0.000000 7 C 4.174257 0.000000 8 C 3.667655 2.998725 0.000000 9 H 3.371611 2.697404 4.672910 0.000000 10 H 2.162679 4.374919 5.196452 2.495704 0.000000 11 H 1.084141 5.188277 4.382166 4.333892 2.597469 12 H 2.182375 4.655484 2.679972 4.844686 4.319686 13 H 4.570489 2.775022 1.080933 4.983973 5.843955 14 H 4.050231 4.078066 1.080046 5.603481 5.852218 15 H 4.816169 1.080871 4.078171 2.511340 4.548889 16 H 4.878101 1.082366 2.785161 3.779235 5.328533 17 S 2.723089 4.121801 3.589122 3.579665 3.998850 18 O 2.837596 3.315958 4.077160 2.027235 3.131534 19 O 3.919413 4.419646 3.420882 4.589203 5.357888 11 12 13 14 15 11 H 0.000000 12 H 2.459949 0.000000 13 H 5.338598 3.760072 0.000000 14 H 4.565317 2.509710 1.801742 0.000000 15 H 5.837325 5.582792 3.807991 5.156781 0.000000 16 H 5.839962 4.976457 2.187501 3.815550 1.804420 17 S 3.513284 2.534987 4.393031 3.945430 4.744409 18 O 3.820680 3.657905 4.651333 4.779813 3.614249 19 O 4.673127 2.964492 4.089469 3.604634 5.131067 16 17 18 19 16 H 0.000000 17 S 4.740612 0.000000 18 O 4.205063 1.671458 0.000000 19 O 4.760718 1.451310 2.749857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247119 1.1503754 0.9631450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5388176986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000523 -0.000097 0.000305 Rot= 1.000000 -0.000052 0.000065 0.000019 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) = -0.279222877815E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001937506 -0.001051615 -0.002498232 2 6 0.001356980 -0.002138273 -0.000089335 3 6 -0.000612163 -0.000555962 -0.001056700 4 6 -0.001558473 -0.000926038 -0.001963313 5 6 -0.004551037 -0.001423250 -0.005246233 6 6 -0.000038617 -0.002212784 -0.001146794 7 6 0.001785735 0.001498002 0.001189126 8 6 0.000432711 0.001045549 0.002583564 9 1 -0.000032577 -0.000026426 -0.000086030 10 1 0.000701024 -0.000442222 0.000254446 11 1 0.000488340 -0.000509541 0.000069377 12 1 -0.000332347 -0.000173054 -0.000348414 13 1 0.000324451 0.000256526 0.000694032 14 1 -0.000138629 0.000081364 0.000073229 15 1 0.000083099 0.000152419 0.000084190 16 1 0.000365812 0.000285038 0.000238079 17 16 -0.003041962 0.004119379 0.014794609 18 8 0.000508446 -0.000401438 -0.004784341 19 8 0.006196714 0.002422328 -0.002761260 ------------------------------------------------------------------- Cartesian Forces: Max 0.014794609 RMS 0.002716301 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 = 0.000001965 at pt 33 Maximum DWI gradient std dev = 0.008015094 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65645 # 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 0.721208 1.286332 -0.657834 2 6 0 0.424559 2.029072 0.622666 3 6 0 1.459267 -0.018970 -0.388632 4 6 0 0.811464 -0.818516 0.680310 5 6 0 -0.406646 -0.140072 1.250734 6 6 0 -0.167814 1.292603 1.576972 7 6 0 2.478519 -0.426625 -1.146240 8 6 0 1.172552 -2.062562 1.009026 9 1 0 1.166594 1.909226 -1.458058 10 1 0 0.657415 3.081525 0.685752 11 1 0 -0.488688 1.667401 2.541953 12 1 0 -0.881784 -0.711823 2.065484 13 1 0 1.999423 -2.583527 0.547040 14 1 0 0.662591 -2.656791 1.752933 15 1 0 2.892725 0.157305 -1.956119 16 1 0 2.973316 -1.380166 -1.015035 17 16 0 -1.551766 -0.108136 -0.281237 18 8 0 -0.566727 0.892321 -1.209755 19 8 0 -1.768766 -1.499822 -0.638396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509749 0.000000 3 C 1.523488 2.507553 0.000000 4 C 2.495829 2.874331 1.483766 0.000000 5 C 2.636155 2.406358 2.486728 1.506473 0.000000 6 C 2.405152 1.343129 2.869010 2.493955 1.488633 7 C 2.502181 3.657626 1.333802 2.503784 3.761884 8 C 3.767921 4.177349 2.492373 1.336446 2.499652 9 H 1.107576 2.212328 2.224246 3.484152 3.743295 10 H 2.243214 1.079750 3.377919 3.903087 3.439494 11 H 3.442048 2.156035 3.902141 3.366882 2.222821 12 H 3.738805 3.361661 3.461683 2.190245 1.102938 13 H 4.249867 4.874627 2.782841 2.131730 3.500690 14 H 4.622061 4.826124 3.489856 2.133527 2.780170 15 H 2.770511 4.030569 2.131405 3.497804 4.610660 16 H 3.508532 4.560826 2.130160 2.804149 4.253903 17 S 2.693098 3.048043 3.014267 2.648409 1.912918 18 O 1.455554 2.373314 2.368406 2.898055 2.673101 19 O 3.736710 4.342125 3.560268 2.976701 2.696870 6 7 8 9 10 6 C 0.000000 7 C 4.168298 0.000000 8 C 3.657359 3.004498 0.000000 9 H 3.372281 2.697143 4.675643 0.000000 10 H 2.162296 4.356574 5.179914 2.495891 0.000000 11 H 1.083799 5.176102 4.361446 4.335727 2.599766 12 H 2.183144 4.657052 2.675985 4.845730 4.319987 13 H 4.558735 2.783695 1.080995 4.989875 5.823491 14 H 4.039585 4.083679 1.080077 5.604729 5.836709 15 H 4.810253 1.080947 4.083979 2.509346 4.530690 16 H 4.871232 1.082256 2.793785 3.778970 5.306860 17 S 2.707459 4.134352 3.592558 3.583872 3.998686 18 O 2.843450 3.319213 4.084044 2.024883 3.143897 19 O 3.907498 4.410112 3.417898 4.572723 5.350558 11 12 13 14 15 11 H 0.000000 12 H 2.458100 0.000000 13 H 5.314204 3.756368 0.000000 14 H 4.543856 2.503134 1.801851 0.000000 15 H 5.826404 5.583510 3.817847 5.162335 0.000000 16 H 5.824543 4.979766 2.199233 3.825032 1.804426 17 S 3.500438 2.514043 4.407329 3.941683 4.757015 18 O 3.831730 3.660564 4.664009 4.783820 3.614569 19 O 4.667389 2.952735 4.096209 3.601185 5.119762 16 17 18 19 16 H 0.000000 17 S 4.757404 0.000000 18 O 4.211178 1.683260 0.000000 19 O 4.758520 1.453080 2.737462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295210 1.1505234 0.9653397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7094018607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000563 -0.000071 0.000398 Rot= 1.000000 -0.000011 0.000078 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291762615936E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001456734 -0.001042432 -0.001956304 2 6 0.001173411 -0.001976725 -0.000341018 3 6 -0.000557066 -0.000629749 -0.001084601 4 6 -0.001063413 -0.000867586 -0.001508268 5 6 -0.002228739 -0.001177218 -0.002301920 6 6 0.000429953 -0.001774765 -0.000665530 7 6 0.001704871 0.001297488 0.001171710 8 6 0.000563041 0.000882786 0.002300391 9 1 -0.000082596 -0.000052091 -0.000112791 10 1 0.000441135 -0.000349226 0.000124711 11 1 0.000309003 -0.000296702 0.000016710 12 1 -0.000124401 -0.000140698 -0.000136554 13 1 0.000201407 0.000181778 0.000538919 14 1 -0.000044230 0.000112324 0.000148410 15 1 0.000146157 0.000154455 0.000132218 16 1 0.000288123 0.000226043 0.000199940 17 16 -0.004320933 0.003869400 0.009574638 18 8 -0.000622761 -0.000917240 -0.003096622 19 8 0.005243771 0.002500160 -0.003004038 ------------------------------------------------------------------- Cartesian Forces: Max 0.009574638 RMS 0.001992949 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008712774 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95981 # 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 0.715324 1.281441 -0.665431 2 6 0 0.428952 2.020925 0.620749 3 6 0 1.456698 -0.021920 -0.393071 4 6 0 0.807735 -0.821702 0.674935 5 6 0 -0.413359 -0.144633 1.244245 6 6 0 -0.164920 1.286047 1.574917 7 6 0 2.485877 -0.421485 -1.141283 8 6 0 1.175321 -2.059434 1.018505 9 1 0 1.161294 1.905703 -1.464506 10 1 0 0.675989 3.069753 0.689506 11 1 0 -0.475296 1.657262 2.544488 12 1 0 -0.885046 -0.717566 2.061324 13 1 0 2.010311 -2.578271 0.569080 14 1 0 0.662425 -2.650917 1.762632 15 1 0 2.901055 0.165062 -1.948835 16 1 0 2.987829 -1.370488 -1.005143 17 16 0 -1.558913 -0.102060 -0.268558 18 8 0 -0.570064 0.889331 -1.217475 19 8 0 -1.753621 -1.492290 -0.648749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510994 0.000000 3 C 1.523996 2.501460 0.000000 4 C 2.495662 2.868264 1.483725 0.000000 5 C 2.637134 2.405800 2.488569 1.507848 0.000000 6 C 2.407075 1.342820 2.865903 2.489705 1.489265 7 C 2.502249 3.647062 1.333673 2.504991 3.764699 8 C 3.769440 4.167086 2.494631 1.336092 2.498264 9 H 1.107752 2.213117 2.225077 3.484387 3.744428 10 H 2.243984 1.079720 3.367480 3.893711 3.438995 11 H 3.444183 2.156545 3.896345 3.359562 2.222901 12 H 3.740642 3.361722 3.462910 2.190531 1.103793 13 H 4.254219 4.863740 2.786962 2.131415 3.500374 14 H 4.621875 4.815029 3.491354 2.133127 2.776237 15 H 2.769629 4.019736 2.131087 3.498551 4.612701 16 H 3.508904 4.548962 2.130172 2.806535 4.257998 17 S 2.691419 3.041305 3.019244 2.647468 1.898073 18 O 1.452834 2.378572 2.370186 2.899514 2.674641 19 O 3.713429 4.326422 3.540269 2.960130 2.682519 6 7 8 9 10 6 C 0.000000 7 C 4.161746 0.000000 8 C 3.646654 3.010833 0.000000 9 H 3.373560 2.697184 4.678446 0.000000 10 H 2.161640 4.337767 5.163926 2.496057 0.000000 11 H 1.083605 5.164749 4.343615 4.337301 2.600297 12 H 2.183950 4.659128 2.670804 4.847734 4.320011 13 H 4.547120 2.793426 1.080918 4.996231 5.804747 14 H 4.027334 4.089996 1.080111 5.605897 5.820468 15 H 4.803503 1.080995 4.090434 2.508221 4.510985 16 H 4.863509 1.082172 2.802675 3.778978 5.285091 17 S 2.696008 4.150182 3.600539 3.586214 3.996633 18 O 2.849382 3.326082 4.091600 2.022780 3.153326 19 O 3.897155 4.400290 3.417614 4.550664 5.339117 11 12 13 14 15 11 H 0.000000 12 H 2.457875 0.000000 13 H 5.293413 3.751281 0.000000 14 H 4.523948 2.494339 1.801844 0.000000 15 H 5.815183 5.585246 3.828733 5.168771 0.000000 16 H 5.810369 4.982840 2.211890 3.835047 1.804439 17 S 3.490367 2.502258 4.424095 3.944204 4.773468 18 O 3.840711 3.664949 4.677005 4.788885 3.620514 19 O 4.663749 2.949426 4.102395 3.604781 5.109114 16 17 18 19 16 H 0.000000 17 S 4.777482 0.000000 18 O 4.220246 1.691485 0.000000 19 O 4.756385 1.454372 2.719628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341227 1.1491199 0.9672879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8399515353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000610 -0.000035 0.000463 Rot= 1.000000 0.000042 0.000076 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301059360129E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001217240 -0.001099345 -0.001505789 2 6 0.000862314 -0.001600478 -0.000528388 3 6 -0.000477043 -0.000751404 -0.000989896 4 6 -0.000603947 -0.000790272 -0.000941339 5 6 -0.000965494 -0.000838105 -0.000819676 6 6 0.000793364 -0.001229726 -0.000272138 7 6 0.001519481 0.001053744 0.001153758 8 6 0.000687703 0.000668009 0.001927365 9 1 -0.000103574 -0.000080540 -0.000119360 10 1 0.000262971 -0.000241309 0.000015821 11 1 0.000238817 -0.000154608 0.000011801 12 1 -0.000025428 -0.000090822 -0.000036728 13 1 0.000124793 0.000106357 0.000363034 14 1 0.000040346 0.000115900 0.000192410 15 1 0.000153029 0.000135043 0.000147794 16 1 0.000238912 0.000187826 0.000182153 17 16 -0.004172062 0.003048075 0.005979303 18 8 -0.001324252 -0.000832234 -0.001669485 19 8 0.003967308 0.002393887 -0.003090639 ------------------------------------------------------------------- Cartesian Forces: Max 0.005979303 RMS 0.001483540 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008809899 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26336 # 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 0.708862 1.275121 -0.673096 2 6 0 0.433139 2.012844 0.617441 3 6 0 1.453613 -0.026143 -0.397880 4 6 0 0.804969 -0.825325 0.670836 5 6 0 -0.416966 -0.148648 1.241349 6 6 0 -0.159695 1.280303 1.573845 7 6 0 2.494269 -0.416250 -1.135007 8 6 0 1.179562 -2.056614 1.028723 9 1 0 1.153982 1.899566 -1.472735 10 1 0 0.690478 3.059019 0.688591 11 1 0 -0.460339 1.650351 2.546795 12 1 0 -0.885490 -0.722059 2.060457 13 1 0 2.019616 -2.574625 0.588127 14 1 0 0.667037 -2.643876 1.776481 15 1 0 2.911231 0.173418 -1.939402 16 1 0 3.004052 -1.360154 -0.993073 17 16 0 -1.567007 -0.096173 -0.258016 18 8 0 -0.576527 0.886603 -1.222490 19 8 0 -1.739481 -1.483430 -0.662230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511868 0.000000 3 C 1.524364 2.495939 0.000000 4 C 2.495449 2.862920 1.483774 0.000000 5 C 2.638126 2.404992 2.490210 1.508808 0.000000 6 C 2.408975 1.342675 2.863086 2.485895 1.489512 7 C 2.502354 3.635908 1.333606 2.506421 3.767488 8 C 3.770703 4.157738 2.496620 1.335842 2.496887 9 H 1.107919 2.213884 2.225633 3.484499 3.745572 10 H 2.244287 1.079708 3.358723 3.886072 3.438183 11 H 3.446089 2.156875 3.891652 3.353982 2.223166 12 H 3.742059 3.361662 3.463976 2.190745 1.104198 13 H 4.257852 4.854136 2.790579 2.131257 3.499856 14 H 4.621765 4.804490 3.492718 2.132745 2.772650 15 H 2.769062 4.007726 2.130907 3.499596 4.614954 16 H 3.509267 4.536570 2.130188 2.809022 4.261896 17 S 2.689297 3.035615 3.024667 2.649660 1.890355 18 O 1.450864 2.381846 2.373722 2.902398 2.677258 19 O 3.688375 4.310658 3.519860 2.946929 2.674753 6 7 8 9 10 6 C 0.000000 7 C 4.154479 0.000000 8 C 3.636727 3.016782 0.000000 9 H 3.375038 2.696930 4.680737 0.000000 10 H 2.161087 4.319337 5.150203 2.496097 0.000000 11 H 1.083492 5.153272 4.328441 4.338751 2.600317 12 H 2.184726 4.661253 2.666450 4.849310 4.319982 13 H 4.536685 2.802332 1.080811 5.001485 5.789184 14 H 4.015437 4.096078 1.080139 5.606905 5.805779 15 H 4.795694 1.081026 4.096521 2.507047 4.490521 16 H 4.854933 1.082118 2.810957 3.778704 5.264001 17 S 2.689038 4.167196 3.611463 3.586404 3.993437 18 O 2.854512 3.336895 4.100528 2.020737 3.158627 19 O 3.890242 4.391700 3.421794 4.524788 5.325718 11 12 13 14 15 11 H 0.000000 12 H 2.458781 0.000000 13 H 5.276076 3.746919 0.000000 14 H 4.506079 2.486838 1.801791 0.000000 15 H 5.802997 5.587114 3.838635 5.175069 0.000000 16 H 5.796189 4.985956 2.223566 3.844478 1.804438 17 S 3.484540 2.496301 4.441007 3.952331 4.791069 18 O 3.847639 3.668923 4.690244 4.796307 3.631398 19 O 4.664186 2.953306 4.109125 3.617357 5.099552 16 17 18 19 16 H 0.000000 17 S 4.799223 0.000000 18 O 4.233332 1.696204 0.000000 19 O 4.756654 1.455205 2.698780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383568 1.1465634 0.9687561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9275952958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000662 -0.000003 0.000486 Rot= 1.000000 0.000089 0.000065 -0.000054 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) = -0.308160077352E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.22D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001018023 -0.001031468 -0.001163949 2 6 0.000629151 -0.001167763 -0.000608398 3 6 -0.000391774 -0.000773532 -0.000804315 4 6 -0.000313735 -0.000695023 -0.000491625 5 6 -0.000387709 -0.000549163 -0.000258228 6 6 0.000953187 -0.000796977 -0.000116951 7 6 0.001231157 0.000809451 0.001132206 8 6 0.000740390 0.000484561 0.001559768 9 1 -0.000097922 -0.000094338 -0.000111393 10 1 0.000160352 -0.000153479 -0.000043253 11 1 0.000212723 -0.000084910 0.000007474 12 1 0.000005195 -0.000047868 0.000000434 13 1 0.000093420 0.000059517 0.000232115 14 1 0.000090269 0.000102941 0.000187865 15 1 0.000126146 0.000102944 0.000139839 16 1 0.000194230 0.000164329 0.000174381 17 16 -0.003304600 0.001994396 0.003853462 18 8 -0.001604545 -0.000435414 -0.000734034 19 8 0.002682088 0.002111795 -0.002955398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853462 RMS 0.001111245 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009954531 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 = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56742 # 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 0.702036 1.267997 -0.680831 2 6 0 0.437342 2.005517 0.612928 3 6 0 1.450036 -0.031223 -0.402519 4 6 0 0.803034 -0.829291 0.668153 5 6 0 -0.418675 -0.152074 1.240174 6 6 0 -0.152533 1.275488 1.572986 7 6 0 2.502987 -0.411229 -1.127294 8 6 0 1.185255 -2.054111 1.039318 9 1 0 1.145836 1.891301 -1.482305 10 1 0 0.702358 3.049761 0.684091 11 1 0 -0.443174 1.645414 2.548924 12 1 0 -0.884681 -0.724889 2.061359 13 1 0 2.028497 -2.571708 0.604525 14 1 0 0.675712 -2.636632 1.792805 15 1 0 2.921792 0.181327 -1.928630 16 1 0 3.021406 -1.349280 -0.978244 17 16 0 -1.574889 -0.091366 -0.248959 18 8 0 -0.585502 0.885376 -1.224983 19 8 0 -1.727783 -1.473875 -0.678347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512551 0.000000 3 C 1.524774 2.490982 0.000000 4 C 2.495711 2.858831 1.483868 0.000000 5 C 2.638722 2.404454 2.491009 1.509438 0.000000 6 C 2.410401 1.342611 2.859781 2.482323 1.489809 7 C 2.502510 3.624352 1.333570 2.507638 3.769373 8 C 3.772110 4.149911 2.498215 1.335680 2.496133 9 H 1.108074 2.214727 2.225887 3.484768 3.746327 10 H 2.244481 1.079697 3.351449 3.880392 3.437687 11 H 3.447501 2.157095 3.886692 3.348806 2.223599 12 H 3.742842 3.361668 3.464502 2.190959 1.104366 13 H 4.260866 4.845909 2.793353 2.131156 3.499618 14 H 4.622304 4.795673 3.493878 2.132495 2.770580 15 H 2.768605 3.994957 2.130788 3.500539 4.616405 16 H 3.509710 4.523701 2.130243 2.811083 4.264837 17 S 2.686777 3.031310 3.029418 2.653327 1.886275 18 O 1.449225 2.383032 2.379079 2.907246 2.679763 19 O 3.663589 4.296664 3.500837 2.938296 2.672385 6 7 8 9 10 6 C 0.000000 7 C 4.145880 0.000000 8 C 3.627769 3.021537 0.000000 9 H 3.376358 2.696208 4.682564 0.000000 10 H 2.160791 4.301377 5.138958 2.496393 0.000000 11 H 1.083407 5.140450 4.314763 4.340072 2.600391 12 H 2.185419 4.662852 2.663839 4.850258 4.320133 13 H 4.527221 2.809272 1.080744 5.005237 5.776322 14 H 4.004872 4.101016 1.080143 5.607989 5.793534 15 H 4.786437 1.081046 4.101397 2.505441 4.469912 16 H 4.844798 1.082087 2.817586 3.777989 5.243368 17 S 2.685306 4.183642 3.623593 3.585311 3.990378 18 O 2.858020 3.351044 4.111353 2.018819 3.160333 19 O 3.887018 4.385224 3.431157 4.497604 5.312731 11 12 13 14 15 11 H 0.000000 12 H 2.459875 0.000000 13 H 5.260605 3.744291 0.000000 14 H 4.489939 2.482279 1.801736 0.000000 15 H 5.789217 5.588424 3.846304 5.180237 0.000000 16 H 5.780348 4.988644 2.232791 3.852047 1.804415 17 S 3.482145 2.493052 4.457009 3.963886 4.807889 18 O 3.852309 3.671853 4.704415 4.806479 3.645808 19 O 4.668561 2.962734 4.118330 3.638047 5.091311 16 17 18 19 16 H 0.000000 17 S 4.820802 0.000000 18 O 4.250217 1.698686 0.000000 19 O 4.760279 1.455706 2.677626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422502 1.1433314 0.9696312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9770617651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000716 0.000019 0.000493 Rot= 1.000000 0.000126 0.000055 -0.000066 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) = -0.313634096698E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.72D-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 -0.000805378 -0.000845449 -0.000899946 2 6 0.000506312 -0.000804291 -0.000582581 3 6 -0.000302118 -0.000680522 -0.000608825 4 6 -0.000146955 -0.000583367 -0.000217797 5 6 -0.000131875 -0.000362316 -0.000076213 6 6 0.000920242 -0.000508494 -0.000113061 7 6 0.000907557 0.000591132 0.001062381 8 6 0.000715512 0.000364752 0.001227470 9 1 -0.000081169 -0.000090737 -0.000095634 10 1 0.000107478 -0.000098460 -0.000060300 11 1 0.000183686 -0.000052673 -0.000004800 12 1 0.000012637 -0.000020669 0.000012758 13 1 0.000078637 0.000039980 0.000154744 14 1 0.000105533 0.000086278 0.000153503 15 1 0.000094161 0.000069977 0.000120192 16 1 0.000142346 0.000144758 0.000162484 17 16 -0.002371707 0.001056192 0.002565938 18 8 -0.001547951 -0.000037917 -0.000202814 19 8 0.001613053 0.001731825 -0.002597498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597498 RMS 0.000825512 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012725943 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87180 # 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 0.695188 1.260724 -0.688644 2 6 0 0.442041 1.999024 0.607626 3 6 0 1.446099 -0.036613 -0.406804 4 6 0 0.801760 -0.833420 0.666560 5 6 0 -0.419270 -0.155152 1.239646 6 6 0 -0.144147 1.271377 1.571711 7 6 0 2.511568 -0.406575 -1.118297 8 6 0 1.192279 -2.051662 1.050173 9 1 0 1.137562 1.881769 -1.492836 10 1 0 0.713426 3.041679 0.677656 11 1 0 -0.424682 1.641577 2.550419 12 1 0 -0.883235 -0.726345 2.063197 13 1 0 2.038014 -2.568636 0.619573 14 1 0 0.687260 -2.629462 1.810277 15 1 0 2.932265 0.188187 -1.917015 16 1 0 3.038890 -1.338239 -0.960757 17 16 0 -1.582168 -0.087989 -0.240925 18 8 0 -0.596154 0.886096 -1.225396 19 8 0 -1.719133 -1.464142 -0.696307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513105 0.000000 3 C 1.525249 2.486165 0.000000 4 C 2.496673 2.855802 1.483975 0.000000 5 C 2.639133 2.404533 2.490874 1.509765 0.000000 6 C 2.411182 1.342589 2.855563 2.478752 1.490284 7 C 2.502744 3.612292 1.333536 2.508257 3.770003 8 C 3.773922 4.143278 2.499525 1.335581 2.495945 9 H 1.108204 2.215725 2.225949 3.485398 3.746896 10 H 2.244752 1.079669 3.344959 3.876122 3.437814 11 H 3.448288 2.157179 3.880890 3.343455 2.224048 12 H 3.743326 3.361945 3.464453 2.191180 1.104428 13 H 4.263638 4.838469 2.795523 2.131081 3.499663 14 H 4.623659 4.788464 3.494875 2.132362 2.769881 15 H 2.768347 3.981727 2.130718 3.501084 4.616836 16 H 3.510213 4.510074 2.130276 2.812072 4.266186 17 S 2.684368 3.028710 3.033242 2.657501 1.883861 18 O 1.447761 2.382525 2.385850 2.913828 2.681775 19 O 3.640590 4.285373 3.484299 2.934300 2.674137 6 7 8 9 10 6 C 0.000000 7 C 4.135757 0.000000 8 C 3.619478 3.024747 0.000000 9 H 3.377395 2.695309 4.684204 0.000000 10 H 2.160725 4.283599 5.129346 2.497262 0.000000 11 H 1.083336 5.126008 4.301780 4.341222 2.600542 12 H 2.186024 4.663565 2.662788 4.850902 4.320539 13 H 4.518196 2.814063 1.080715 5.007912 5.764854 14 H 3.995585 4.104372 1.080119 5.609326 5.783196 15 H 4.775857 1.081054 4.104714 2.503818 4.449492 16 H 4.832723 1.082074 2.821840 3.777116 5.222630 17 S 2.683548 4.198804 3.636001 3.583875 3.988530 18 O 2.859468 3.367551 4.123970 2.017091 3.159612 19 O 3.886843 4.381250 3.445532 4.471049 5.301654 11 12 13 14 15 11 H 0.000000 12 H 2.460631 0.000000 13 H 5.245848 3.743232 0.000000 14 H 4.475042 2.480379 1.801669 0.000000 15 H 5.774027 5.588962 3.851498 5.183811 0.000000 16 H 5.762290 4.990168 2.238989 3.856948 1.804376 17 S 3.481778 2.490981 4.472112 3.977037 4.823448 18 O 3.854469 3.673857 4.719949 4.818881 3.662670 19 O 4.675716 2.976228 4.131295 3.664923 5.084862 16 17 18 19 16 H 0.000000 17 S 4.841019 0.000000 18 O 4.269806 1.700073 0.000000 19 O 4.767029 1.455997 2.657938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459248 1.1396845 0.9698853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9941425747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000765 0.000033 0.000501 Rot= 1.000000 0.000152 0.000050 -0.000071 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) = -0.317775961049E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588254 -0.000621324 -0.000665793 2 6 0.000432099 -0.000539568 -0.000478484 3 6 -0.000196360 -0.000534399 -0.000448789 4 6 -0.000047747 -0.000461210 -0.000077930 5 6 -0.000027299 -0.000245189 -0.000033842 6 6 0.000755544 -0.000326733 -0.000135982 7 6 0.000611703 0.000408146 0.000910180 8 6 0.000628741 0.000304080 0.000927270 9 1 -0.000063145 -0.000076068 -0.000074324 10 1 0.000079139 -0.000066564 -0.000053729 11 1 0.000142909 -0.000036113 -0.000016116 12 1 0.000012978 -0.000006820 0.000013014 13 1 0.000066047 0.000033772 0.000108264 14 1 0.000098207 0.000071699 0.000112051 15 1 0.000067075 0.000042963 0.000095688 16 1 0.000089400 0.000123370 0.000138022 17 16 -0.001615261 0.000399009 0.001672327 18 8 -0.001281036 0.000199369 0.000069779 19 8 0.000835260 0.001331582 -0.002061606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061606 RMS 0.000595728 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 = 0.000000112 at pt 24 Maximum DWI gradient std dev = 0.017079030 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 = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17641 # 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 0.688609 1.253638 -0.696413 2 6 0 0.447578 1.993083 0.602046 3 6 0 1.442055 -0.041999 -0.410843 4 6 0 0.801039 -0.837513 0.665616 5 6 0 -0.419306 -0.158132 1.239120 6 6 0 -0.135235 1.267630 1.569827 7 6 0 2.519889 -0.402315 -1.108453 8 6 0 1.200630 -2.048839 1.061400 9 1 0 1.129411 1.871701 -1.503892 10 1 0 0.725028 3.034182 0.670708 11 1 0 -0.406034 1.638200 2.551063 12 1 0 -0.881490 -0.727025 2.065286 13 1 0 2.048892 -2.564703 0.634477 14 1 0 0.700980 -2.622039 1.828447 15 1 0 2.942706 0.193938 -1.904932 16 1 0 3.055845 -1.327371 -0.941385 17 16 0 -1.588940 -0.085924 -0.233770 18 8 0 -0.607713 0.888559 -1.224132 19 8 0 -1.713627 -1.454515 -0.715226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513562 0.000000 3 C 1.525748 2.481228 0.000000 4 C 2.498134 2.853288 1.484085 0.000000 5 C 2.639480 2.405219 2.490086 1.509869 0.000000 6 C 2.411381 1.342591 2.850619 2.475043 1.490926 7 C 2.503107 3.599752 1.333496 2.508220 3.769561 8 C 3.776033 4.137055 2.500638 1.335525 2.496106 9 H 1.108301 2.216891 2.225927 3.486321 3.747380 10 H 2.245146 1.079620 3.338678 3.872444 3.438526 11 H 3.448511 2.157142 3.874454 3.337827 2.224451 12 H 3.743690 3.362511 3.464006 2.191389 1.104447 13 H 4.266305 4.831011 2.797316 2.131030 3.499882 14 H 4.625574 4.782010 3.495743 2.132304 2.770051 15 H 2.768472 3.968316 2.130709 3.501192 4.616507 16 H 3.510758 4.495625 2.130251 2.811861 4.265957 17 S 2.682479 3.027914 3.036481 2.661913 1.882196 18 O 1.446451 2.380870 2.393518 2.921482 2.683034 19 O 3.620108 4.276908 3.470760 2.934443 2.678683 6 7 8 9 10 6 C 0.000000 7 C 4.124510 0.000000 8 C 3.611371 3.026508 0.000000 9 H 3.378162 2.694615 4.685768 0.000000 10 H 2.160827 4.265729 5.120150 2.498754 0.000000 11 H 1.083272 5.110458 4.288906 4.342208 2.600731 12 H 2.186556 4.663414 2.662743 4.851404 4.321160 13 H 4.509109 2.817013 1.080707 5.009964 5.753385 14 H 3.986937 4.106213 1.080078 5.610858 5.773540 15 H 4.764503 1.081050 4.106580 2.502751 4.429334 16 H 4.819046 1.082076 2.823736 3.776456 5.201412 17 S 2.682969 4.212796 3.648589 3.582588 3.988431 18 O 2.858870 3.385503 4.137882 2.015548 3.157580 19 O 3.888812 4.380001 3.464465 4.446185 5.293037 11 12 13 14 15 11 H 0.000000 12 H 2.460961 0.000000 13 H 5.231095 3.743182 0.000000 14 H 4.460637 2.480198 1.801588 0.000000 15 H 5.758111 5.588853 3.854555 5.185863 0.000000 16 H 5.742508 4.990299 2.242383 3.859212 1.804329 17 S 3.482408 2.489408 4.486872 3.991034 4.838070 18 O 3.854184 3.674961 4.736770 4.832723 3.681231 19 O 4.684370 2.992146 4.148586 3.696446 5.080771 16 17 18 19 16 H 0.000000 17 S 4.859623 0.000000 18 O 4.290914 1.700953 0.000000 19 O 4.776523 1.456155 2.640459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495742 1.1356461 0.9695426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9843866268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000808 0.000042 0.000514 Rot= 1.000000 0.000170 0.000049 -0.000074 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) = -0.320737704237E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383015 -0.000408072 -0.000440045 2 6 0.000346484 -0.000351751 -0.000331700 3 6 -0.000078513 -0.000382881 -0.000324163 4 6 0.000012867 -0.000345033 -0.000014917 5 6 0.000001544 -0.000164558 -0.000038770 6 6 0.000525180 -0.000213135 -0.000126905 7 6 0.000357195 0.000261731 0.000681233 8 6 0.000495622 0.000277014 0.000650989 9 1 -0.000045922 -0.000056084 -0.000049038 10 1 0.000058007 -0.000047081 -0.000037460 11 1 0.000096793 -0.000026850 -0.000020965 12 1 0.000009690 -0.000002032 0.000006953 13 1 0.000051167 0.000032016 0.000075541 14 1 0.000079280 0.000060178 0.000071887 15 1 0.000043253 0.000023736 0.000068840 16 1 0.000042042 0.000099799 0.000100859 17 16 -0.001037297 0.000033242 0.000972544 18 8 -0.000898726 0.000260609 0.000171052 19 8 0.000324348 0.000949153 -0.001415935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415935 RMS 0.000397973 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 = 0.000000081 at pt 24 Maximum DWI gradient std dev = 0.024272250 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 = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48119 # 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 0.682538 1.246823 -0.703885 2 6 0 0.454025 1.987220 0.596758 3 6 0 1.438198 -0.047312 -0.414842 4 6 0 0.800863 -0.841454 0.664964 5 6 0 -0.419245 -0.161348 1.238083 6 6 0 -0.126382 1.263732 1.567479 7 6 0 2.527935 -0.398402 -1.098451 8 6 0 1.210731 -2.045057 1.073504 9 1 0 1.121556 1.861678 -1.514866 10 1 0 0.737848 3.026595 0.664425 11 1 0 -0.388144 1.634492 2.551025 12 1 0 -0.879872 -0.727782 2.066814 13 1 0 2.062146 -2.559059 0.650622 14 1 0 0.717028 -2.613655 1.847730 15 1 0 2.953080 0.198885 -1.892894 16 1 0 3.071963 -1.316886 -0.921443 17 16 0 -1.595477 -0.084735 -0.227616 18 8 0 -0.619431 0.892267 -1.221644 19 8 0 -1.711459 -1.445047 -0.734251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513961 0.000000 3 C 1.526222 2.476135 0.000000 4 C 2.499730 2.850674 1.484195 0.000000 5 C 2.639718 2.406292 2.489027 1.509859 0.000000 6 C 2.411169 1.342612 2.845407 2.471058 1.491684 7 C 2.503586 3.586924 1.333459 2.507729 3.768482 8 C 3.778171 4.130271 2.501579 1.335499 2.496451 9 H 1.108366 2.218178 2.225884 3.487324 3.747723 10 H 2.245645 1.079553 3.332298 3.868562 3.439611 11 H 3.448345 2.157041 3.867861 3.331858 2.224821 12 H 3.743923 3.363269 3.463394 2.191569 1.104455 13 H 4.268811 4.822613 2.798821 2.131011 3.500204 14 H 4.627658 4.775159 3.496488 2.132290 2.770667 15 H 2.768985 3.954969 2.130756 3.500997 4.615772 16 H 3.511309 4.480586 2.130177 2.810804 4.264663 17 S 2.681274 3.028704 3.039677 2.666790 1.880868 18 O 1.445305 2.378616 2.401577 2.929559 2.683363 19 O 3.602542 4.270991 3.460639 2.938348 2.684735 6 7 8 9 10 6 C 0.000000 7 C 4.112818 0.000000 8 C 3.602772 3.027191 0.000000 9 H 3.378719 2.694303 4.687237 0.000000 10 H 2.161038 4.247675 5.110050 2.500715 0.000000 11 H 1.083210 5.094590 4.275342 4.343072 2.600974 12 H 2.187055 4.662675 2.663174 4.851747 4.321927 13 H 4.499334 2.818626 1.080710 5.011683 5.740512 14 H 3.977940 4.106910 1.080033 5.612424 5.763077 15 H 4.753016 1.081037 4.107380 2.502452 4.409430 16 H 4.804554 1.082087 2.823868 3.776177 5.179662 17 S 2.683090 4.226023 3.662046 3.581593 3.990052 18 O 2.856623 3.403956 4.152719 2.014143 3.155125 19 O 3.892032 4.381846 3.488149 4.423773 5.286869 11 12 13 14 15 11 H 0.000000 12 H 2.461015 0.000000 13 H 5.215489 3.743614 0.000000 14 H 4.445535 2.480848 1.801496 0.000000 15 H 5.742226 5.588338 3.856098 5.186769 0.000000 16 H 5.721976 4.989361 2.243683 3.859488 1.804277 17 S 3.483424 2.487973 4.502421 4.006268 4.852109 18 O 3.851937 3.675098 4.754775 4.847543 3.700566 19 O 4.693375 3.008649 4.171210 3.732267 5.079654 16 17 18 19 16 H 0.000000 17 S 4.876945 0.000000 18 O 4.312409 1.701555 0.000000 19 O 4.788799 1.456222 2.625475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534210 1.1310239 0.9686463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9504996845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000855 0.000051 0.000539 Rot= 1.000000 0.000180 0.000050 -0.000082 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) = -0.322597433759E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 -0.000199698 -0.000216458 -0.000223172 2 6 0.000217943 -0.000206769 -0.000173567 3 6 0.000033221 -0.000241364 -0.000214444 4 6 0.000054380 -0.000254895 0.000019599 5 6 -0.000000834 -0.000104318 -0.000047203 6 6 0.000277027 -0.000137014 -0.000079451 7 6 0.000130439 0.000142964 0.000403577 8 6 0.000324084 0.000258804 0.000385983 9 1 -0.000028539 -0.000033667 -0.000022254 10 1 0.000034446 -0.000033104 -0.000019464 11 1 0.000051736 -0.000021149 -0.000019622 12 1 0.000004413 -0.000002550 -0.000000568 13 1 0.000031634 0.000031333 0.000048145 14 1 0.000054547 0.000050581 0.000032930 15 1 0.000019689 0.000010622 0.000040456 16 1 0.000002106 0.000074253 0.000055512 17 16 -0.000563382 -0.000103591 0.000405463 18 8 -0.000466102 0.000192395 0.000146242 19 8 0.000022890 0.000593928 -0.000738164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738164 RMS 0.000220186 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.040144011 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78586 # 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 0.677578 1.240538 -0.710166 2 6 0 0.460633 1.980743 0.592992 3 6 0 1.435016 -0.052515 -0.418868 4 6 0 0.801790 -0.845116 0.664627 5 6 0 -0.419600 -0.165740 1.235813 6 6 0 -0.118764 1.258495 1.565281 7 6 0 2.534854 -0.395316 -1.090306 8 6 0 1.224708 -2.038972 1.088249 9 1 0 1.114979 1.852957 -1.523913 10 1 0 0.750985 3.018226 0.660841 11 1 0 -0.372902 1.628620 2.550984 12 1 0 -0.879292 -0.730596 2.066159 13 1 0 2.081131 -2.549429 0.671178 14 1 0 0.737710 -2.602832 1.870092 15 1 0 2.961866 0.202869 -1.883051 16 1 0 3.085812 -1.307930 -0.904614 17 16 0 -1.601833 -0.083505 -0.223262 18 8 0 -0.629617 0.896372 -1.218960 19 8 0 -1.714575 -1.435521 -0.752194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514328 0.000000 3 C 1.526614 2.471320 0.000000 4 C 2.501087 2.847279 1.484303 0.000000 5 C 2.639745 2.407367 2.488050 1.509834 0.000000 6 C 2.410838 1.342642 2.840744 2.466531 1.492480 7 C 2.503996 3.575128 1.333411 2.507115 3.767272 8 C 3.780057 4.121553 2.502328 1.335518 2.496903 9 H 1.108405 2.219411 2.225842 3.488179 3.747821 10 H 2.246158 1.079481 3.326127 3.863678 3.440712 11 H 3.448074 2.156966 3.861969 3.325298 2.225215 12 H 3.743955 3.364072 3.462828 2.191676 1.104470 13 H 4.271056 4.811921 2.800044 2.131065 3.500634 14 H 4.629562 4.766227 3.497098 2.132327 2.771479 15 H 2.769546 3.943069 2.130804 3.500695 4.614921 16 H 3.511707 4.466515 2.130057 2.809532 4.263090 17 S 2.680649 3.030041 3.043300 2.673163 1.879717 18 O 1.444327 2.376483 2.408992 2.937619 2.682927 19 O 3.589631 4.267541 3.455970 2.947550 2.690998 6 7 8 9 10 6 C 0.000000 7 C 4.102307 0.000000 8 C 3.592460 3.027242 0.000000 9 H 3.379146 2.694215 4.688555 0.000000 10 H 2.161279 4.230955 5.097288 2.502698 0.000000 11 H 1.083138 5.080389 4.259482 4.343835 2.601301 12 H 2.187639 4.661768 2.663639 4.851854 4.322776 13 H 4.487676 2.819379 1.080728 5.013271 5.724350 14 H 3.966901 4.106923 1.079993 5.613882 5.749675 15 H 4.742955 1.081022 4.107578 2.502551 4.391539 16 H 4.791265 1.082082 2.823054 3.776099 5.159234 17 S 2.683159 4.238062 3.678756 3.580872 3.992258 18 O 2.853787 3.420364 4.168690 2.012876 3.153090 19 O 3.895513 4.387937 3.520052 4.406360 5.283134 11 12 13 14 15 11 H 0.000000 12 H 2.461176 0.000000 13 H 5.197311 3.744093 0.000000 14 H 4.427444 2.481614 1.801395 0.000000 15 H 5.728360 5.587676 3.856803 5.186995 0.000000 16 H 5.703261 4.988072 2.243619 3.858672 1.804222 17 S 3.483974 2.486411 4.521618 4.025246 4.864592 18 O 3.848969 3.674421 4.774339 4.863769 3.717622 19 O 4.701066 3.022868 4.204065 3.775275 5.082545 16 17 18 19 16 H 0.000000 17 S 4.892594 0.000000 18 O 4.331533 1.701991 0.000000 19 O 4.804501 1.456169 2.613948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576003 1.1251651 0.9672626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8830759547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000902 0.000048 0.000589 Rot= 1.000000 0.000181 0.000045 -0.000107 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) = -0.323432315409E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=6.95D-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 -0.000048126 -0.000050148 -0.000032526 2 6 0.000050645 -0.000072679 -0.000034091 3 6 0.000092141 -0.000108819 -0.000089862 4 6 0.000096167 -0.000228225 0.000067552 5 6 -0.000000892 -0.000053692 -0.000031209 6 6 0.000048194 -0.000064796 -0.000012506 7 6 -0.000051950 0.000031845 0.000109654 8 6 0.000102469 0.000252336 0.000106395 9 1 -0.000009713 -0.000010334 0.000000162 10 1 0.000006447 -0.000018915 -0.000004728 11 1 0.000011884 -0.000014195 -0.000013179 12 1 -0.000000427 -0.000004443 -0.000004261 13 1 -0.000000303 0.000034571 0.000021487 14 1 0.000025931 0.000043743 -0.000007814 15 1 -0.000001717 0.000000287 0.000010828 16 1 -0.000023590 0.000040284 0.000010003 17 16 -0.000143952 -0.000097762 0.000004079 18 8 -0.000063904 0.000057335 0.000044427 19 8 -0.000089304 0.000263607 -0.000144413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263607 RMS 0.000080220 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104748743 at pt 149 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 = 0.30101 NET REACTION COORDINATE UP TO THIS POINT = 6.08687 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001271 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 0.975924 1.398629 -0.507002 2 6 0 0.446943 2.054610 0.589723 3 6 0 1.468545 0.002817 -0.372320 4 6 0 0.824094 -0.801928 0.699343 5 6 0 -0.209319 -0.096317 1.488833 6 6 0 -0.169564 1.277610 1.604510 7 6 0 2.451951 -0.450917 -1.162132 8 6 0 1.162893 -2.070555 0.974348 9 1 0 1.260594 1.941990 -1.409486 10 1 0 0.365142 3.136327 0.612170 11 1 0 -0.709702 1.785963 2.403979 12 1 0 -0.767226 -0.701087 2.204631 13 1 0 1.923429 -2.617044 0.436893 14 1 0 0.694328 -2.654303 1.753014 15 1 0 2.910629 0.140401 -1.941681 16 1 0 2.866280 -1.446828 -1.086437 17 16 0 -1.575447 -0.126163 -0.427216 18 8 0 -0.766202 0.806216 -1.205375 19 8 0 -1.838227 -1.513681 -0.615266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383090 0.000000 3 C 1.486307 2.485771 0.000000 4 C 2.514115 2.883413 1.487075 0.000000 5 C 2.760982 2.421893 2.507777 1.479568 0.000000 6 C 2.405259 1.419014 2.866419 2.476118 1.379361 7 C 2.455336 3.656053 1.340435 2.497642 3.773024 8 C 3.776850 4.204463 2.491146 1.341577 2.458714 9 H 1.091217 2.161377 2.208925 3.488091 3.836090 10 H 2.155271 1.085037 3.464910 3.965865 3.398312 11 H 3.386025 2.168299 3.953758 3.457671 2.151942 12 H 3.847120 3.417016 3.483508 2.192797 1.090584 13 H 4.232533 4.901808 2.779463 2.138238 3.465437 14 H 4.649003 4.856779 3.489519 2.135030 2.725740 15 H 2.717449 4.017705 2.135750 3.495228 4.643116 16 H 3.464941 4.574142 2.136608 2.788446 4.232635 17 S 2.973357 3.143247 3.047218 2.735616 2.353389 18 O 1.968167 2.500518 2.516650 2.956877 2.895417 19 O 4.051261 4.405304 3.646030 3.053317 3.014879 6 7 8 9 10 6 C 0.000000 7 C 4.185028 0.000000 8 C 3.658245 2.974802 0.000000 9 H 3.401606 2.684496 4.668268 0.000000 10 H 2.173816 4.513451 5.280076 2.513039 0.000000 11 H 1.090560 5.264677 4.519202 4.295220 2.487840 12 H 2.152344 4.664845 2.667283 4.915257 4.306266 13 H 4.572994 2.743779 1.079779 4.963190 5.963242 14 H 4.028436 4.054901 1.080109 5.607849 5.911115 15 H 4.832836 1.080619 4.055383 2.500314 4.687988 16 H 4.886727 1.081312 2.745433 3.763864 5.490561 17 S 2.841654 4.106763 3.639169 3.644892 3.935740 18 O 2.910952 3.455252 4.092483 2.332284 3.164305 19 O 3.937403 4.453556 3.441468 4.709049 5.289991 11 12 13 14 15 11 H 0.000000 12 H 2.495689 0.000000 13 H 5.494477 3.746387 0.000000 14 H 4.702235 2.480958 1.801181 0.000000 15 H 5.890622 5.605945 3.773020 5.135477 0.000000 16 H 5.951603 4.958793 2.139839 3.773308 1.803525 17 S 3.524402 2.812540 4.381016 4.036926 4.742314 18 O 3.740392 3.728285 4.652942 4.781256 3.808484 19 O 4.612706 3.123967 4.058879 3.650151 5.200673 16 17 18 19 16 H 0.000000 17 S 4.680563 0.000000 18 O 4.276129 1.459363 0.000000 19 O 4.728515 1.424648 2.622859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930110 1.0959940 0.9334194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2227109081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= -0.010005 0.000693 -0.005708 Rot= 1.000000 -0.000131 -0.000194 -0.000388 Ang= -0.05 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) = 0.917844490033E-02 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004089855 0.001300434 0.001762048 2 6 0.000373304 0.000385690 0.000051702 3 6 0.000413146 0.000431357 0.000276293 4 6 0.000188443 0.000197768 0.000164743 5 6 0.002220223 -0.000049948 0.002498409 6 6 -0.000121152 0.000057816 0.000403763 7 6 -0.000224020 -0.000202533 -0.000059783 8 6 -0.000128546 0.000052940 -0.000192824 9 1 0.000363447 0.000105880 0.000153921 10 1 -0.000180331 -0.000067257 -0.000058683 11 1 -0.000111897 0.000004608 -0.000161254 12 1 0.000140093 -0.000000413 0.000141227 13 1 -0.000055895 -0.000014854 -0.000063243 14 1 0.000015547 0.000008768 0.000004595 15 1 0.000031925 -0.000006392 0.000037699 16 1 -0.000115054 -0.000047014 -0.000090435 17 16 -0.002326303 -0.000990686 -0.002720080 18 8 -0.003985948 -0.000947722 -0.002288663 19 8 -0.000586837 -0.000218443 0.000140567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004089855 RMS 0.001111360 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 = 0.000008043 at pt 15 Maximum DWI gradient std dev = 0.041715141 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 0.999487 1.407704 -0.494423 2 6 0 0.450216 2.056046 0.587628 3 6 0 1.470848 0.005124 -0.370324 4 6 0 0.825625 -0.800610 0.700336 5 6 0 -0.196032 -0.094107 1.503856 6 6 0 -0.170565 1.275295 1.607154 7 6 0 2.450874 -0.452365 -1.162766 8 6 0 1.162248 -2.070501 0.973051 9 1 0 1.282252 1.947854 -1.398978 10 1 0 0.352224 3.136825 0.608799 11 1 0 -0.720211 1.788776 2.396648 12 1 0 -0.758276 -0.701516 2.214102 13 1 0 1.919607 -2.618321 0.432172 14 1 0 0.695185 -2.654004 1.752900 15 1 0 2.912777 0.139701 -1.939838 16 1 0 2.858519 -1.451195 -1.092628 17 16 0 -1.580188 -0.127645 -0.433838 18 8 0 -0.784844 0.800822 -1.214679 19 8 0 -1.840957 -1.514976 -0.614645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375820 0.000000 3 C 1.484862 2.483072 0.000000 4 C 2.516809 2.883421 1.487223 0.000000 5 C 2.770888 2.424926 2.510157 1.479383 0.000000 6 C 2.408979 1.426314 2.866704 2.474691 1.373529 7 C 2.452155 3.654947 1.340787 2.496769 3.774299 8 C 3.778609 4.205227 2.491608 1.341757 2.456178 9 H 1.090843 2.156524 2.206331 3.488507 3.844655 10 H 2.150792 1.085419 3.466635 3.966848 3.397151 11 H 3.385390 2.171148 3.954528 3.460058 2.148742 12 H 3.856766 3.421990 3.485340 2.193182 1.090648 13 H 4.232503 4.902344 2.779901 2.138406 3.463537 14 H 4.651939 4.858234 3.490085 2.135410 2.722014 15 H 2.712515 4.015554 2.135566 3.494411 4.645254 16 H 3.462247 4.574268 2.137339 2.787587 4.232458 17 S 3.002614 3.151894 3.054584 2.743569 2.381527 18 O 2.017650 2.519776 2.536575 2.970770 2.921990 19 O 4.077332 4.409890 3.652184 3.057802 3.035242 6 7 8 9 10 6 C 0.000000 7 C 4.186790 0.000000 8 C 3.656888 2.973320 0.000000 9 H 3.405854 2.680024 4.667773 0.000000 10 H 2.176078 4.519409 5.282525 2.511926 0.000000 11 H 1.090447 5.267630 4.523749 4.294408 2.482692 12 H 2.149784 4.665185 2.665097 4.923135 4.306167 13 H 4.572707 2.741794 1.079930 4.960775 5.967378 14 H 4.026184 4.053488 1.080179 5.608572 5.912723 15 H 4.835051 1.080619 4.053920 2.494105 4.694117 16 H 4.888550 1.081090 2.743703 3.759256 5.497845 17 S 2.849725 4.109287 3.643485 3.665073 3.934218 18 O 2.926637 3.470308 4.101442 2.371189 3.174099 19 O 3.938555 4.455265 3.442184 4.728721 5.286408 11 12 13 14 15 11 H 0.000000 12 H 2.497264 0.000000 13 H 5.500028 3.744392 0.000000 14 H 4.707022 2.477391 1.801334 0.000000 15 H 5.892636 5.607093 3.770875 5.134084 0.000000 16 H 5.956490 4.957589 2.137464 3.771445 1.803236 17 S 3.524753 2.831334 4.382009 4.042479 4.746182 18 O 3.744584 3.743562 4.660119 4.788823 3.825616 19 O 4.608550 3.136196 4.056481 3.651667 5.205005 16 17 18 19 16 H 0.000000 17 S 4.678452 0.000000 18 O 4.284924 1.450633 0.000000 19 O 4.724152 1.423158 2.615021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899591 1.0895197 0.9297615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8271825187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= -0.000016 0.000030 -0.000006 Rot= 1.000000 -0.000009 0.000028 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828115277125E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.19D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-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 0.006245963 0.002115895 0.003071099 2 6 0.000615738 0.000481643 -0.000069763 3 6 0.000791042 0.000662974 0.000567459 4 6 0.000458347 0.000384188 0.000371662 5 6 0.003543462 0.000275303 0.003930237 6 6 -0.000167440 -0.000112958 0.000588013 7 6 -0.000337366 -0.000401345 -0.000158101 8 6 -0.000186539 0.000032417 -0.000380765 9 1 0.000583524 0.000175118 0.000250970 10 1 -0.000263489 -0.000050966 -0.000075756 11 1 -0.000193366 0.000032347 -0.000194825 12 1 0.000244027 -0.000004592 0.000248742 13 1 -0.000100821 -0.000028690 -0.000113201 14 1 0.000022156 0.000009417 -0.000003531 15 1 0.000051471 -0.000020640 0.000049192 16 1 -0.000196765 -0.000087161 -0.000151504 17 16 -0.003634296 -0.001418176 -0.004570749 18 8 -0.006443518 -0.001545128 -0.003600153 19 8 -0.001032130 -0.000499644 0.000240974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443518 RMS 0.001774706 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 = 0.000005552 at pt 14 Maximum DWI gradient std dev = 0.025644458 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # 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 1.022486 1.416168 -0.482028 2 6 0 0.453068 2.057595 0.586300 3 6 0 1.473915 0.007577 -0.367810 4 6 0 0.827759 -0.799028 0.701879 5 6 0 -0.182591 -0.091992 1.518629 6 6 0 -0.171425 1.273760 1.609668 7 6 0 2.449717 -0.454064 -1.163558 8 6 0 1.161573 -2.070513 0.971489 9 1 0 1.307062 1.954709 -1.386717 10 1 0 0.340666 3.137365 0.605792 11 1 0 -0.729872 1.791378 2.390088 12 1 0 -0.747173 -0.701523 2.225283 13 1 0 1.915078 -2.619908 0.426593 14 1 0 0.696038 -2.653813 1.752490 15 1 0 2.915080 0.138622 -1.938093 16 1 0 2.849770 -1.456164 -1.099573 17 16 0 -1.585285 -0.129458 -0.440522 18 8 0 -0.803230 0.796319 -1.224744 19 8 0 -1.844029 -1.516701 -0.613938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370033 0.000000 3 C 1.483564 2.480933 0.000000 4 C 2.519255 2.883409 1.487402 0.000000 5 C 2.780177 2.427762 2.512485 1.479116 0.000000 6 C 2.412653 1.432366 2.867191 2.473641 1.368829 7 C 2.449334 3.654729 1.341088 2.495918 3.775483 8 C 3.780079 4.206142 2.491935 1.341938 2.453708 9 H 1.090629 2.152368 2.203936 3.489273 3.853451 10 H 2.147265 1.085779 3.468101 3.967578 3.396442 11 H 3.385349 2.173447 3.955329 3.462147 2.146169 12 H 3.865985 3.426307 3.487146 2.193325 1.090707 13 H 4.232283 4.903265 2.780176 2.138609 3.461663 14 H 4.654501 4.859671 3.490525 2.135735 2.718383 15 H 2.708166 4.014539 2.135397 3.493645 4.647330 16 H 3.459858 4.575244 2.137988 2.786681 4.232158 17 S 3.031691 3.161084 3.063131 2.752487 2.409819 18 O 2.066175 2.539485 2.557702 2.986157 2.949642 19 O 4.103173 4.415068 3.659612 3.063476 3.055816 6 7 8 9 10 6 C 0.000000 7 C 4.188859 0.000000 8 C 3.656272 2.971641 0.000000 9 H 3.409976 2.675377 4.667409 0.000000 10 H 2.177849 4.525158 5.284848 2.510515 0.000000 11 H 1.090343 5.270692 4.528156 4.294186 2.478193 12 H 2.147606 4.665360 2.662601 4.931733 4.306182 13 H 4.573162 2.739580 1.080053 4.958315 5.971354 14 H 4.024764 4.051867 1.080243 5.609496 5.914300 15 H 4.837526 1.080622 4.052250 2.487551 4.700151 16 H 4.890817 1.080899 2.741666 3.754524 5.504941 17 S 2.858549 4.112103 3.647835 3.688456 3.933979 18 O 2.942961 3.485522 4.111279 2.412765 3.184314 19 O 3.940647 4.457302 3.442954 4.751552 5.284029 11 12 13 14 15 11 H 0.000000 12 H 2.498403 0.000000 13 H 5.505499 3.742067 0.000000 14 H 4.711632 2.473424 1.801447 0.000000 15 H 5.894950 5.608177 3.768452 5.132470 0.000000 16 H 5.961384 4.956022 2.134744 3.769243 1.802977 17 S 3.526145 2.852404 4.382553 4.047976 4.750566 18 O 3.750005 3.761564 4.667624 4.797410 3.842820 19 O 4.605313 3.150998 4.053474 3.653074 5.209857 16 17 18 19 16 H 0.000000 17 S 4.675918 0.000000 18 O 4.293455 1.443495 0.000000 19 O 4.719243 1.421782 2.608909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866296 1.0827581 0.9258205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4055153805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000047 0.000031 0.000023 Rot= 1.000000 -0.000018 0.000020 0.000019 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) = 0.708079182550E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007168558 0.002406025 0.003705180 2 6 0.000675703 0.000559442 0.000028382 3 6 0.001190246 0.000827153 0.000879876 4 6 0.000787838 0.000548180 0.000631316 5 6 0.004265298 0.000442310 0.004572388 6 6 -0.000178379 -0.000044440 0.000680266 7 6 -0.000419543 -0.000576462 -0.000256335 8 6 -0.000221895 -0.000002688 -0.000551383 9 1 0.000750480 0.000220782 0.000348887 10 1 -0.000276264 -0.000037303 -0.000078094 11 1 -0.000219871 0.000042274 -0.000192752 12 1 0.000343771 0.000004750 0.000336460 13 1 -0.000140778 -0.000043028 -0.000158880 14 1 0.000024769 0.000005954 -0.000015739 15 1 0.000063576 -0.000037760 0.000050899 16 1 -0.000261698 -0.000120863 -0.000199609 17 16 -0.004621134 -0.001844025 -0.005565459 18 8 -0.007561608 -0.001537846 -0.004558715 19 8 -0.001369067 -0.000812455 0.000343311 ------------------------------------------------------------------- Cartesian Forces: Max 0.007561608 RMS 0.002121781 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 = 0.000003919 at pt 33 Maximum DWI gradient std dev = 0.014417328 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # 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 1.044666 1.423996 -0.469778 2 6 0 0.455550 2.059246 0.585737 3 6 0 1.477861 0.010202 -0.364655 4 6 0 0.830673 -0.797152 0.704078 5 6 0 -0.169017 -0.089876 1.533007 6 6 0 -0.172163 1.272955 1.612071 7 6 0 2.448443 -0.456048 -1.164545 8 6 0 1.160876 -2.070630 0.969610 9 1 0 1.334651 1.962416 -1.372685 10 1 0 0.330625 3.137995 0.603222 11 1 0 -0.738686 1.793737 2.384385 12 1 0 -0.733881 -0.701063 2.238070 13 1 0 1.909787 -2.621844 0.420044 14 1 0 0.696801 -2.653836 1.751626 15 1 0 2.917396 0.137026 -1.936616 16 1 0 2.839947 -1.461764 -1.107277 17 16 0 -1.590794 -0.131553 -0.447327 18 8 0 -0.821242 0.792674 -1.235546 19 8 0 -1.847436 -1.518892 -0.613066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365544 0.000000 3 C 1.482405 2.479303 0.000000 4 C 2.521354 2.883354 1.487569 0.000000 5 C 2.788544 2.430253 2.514625 1.478763 0.000000 6 C 2.416109 1.437234 2.867851 2.472948 1.365126 7 C 2.447010 3.655381 1.341359 2.495052 3.776501 8 C 3.781238 4.207222 2.492109 1.342121 2.451411 9 H 1.090518 2.148862 2.201766 3.490294 3.862119 10 H 2.144522 1.086100 3.469298 3.968073 3.396071 11 H 3.385749 2.175277 3.956172 3.463961 2.144147 12 H 3.874474 3.429907 3.488822 2.193216 1.090750 13 H 4.231907 4.904575 2.780283 2.138846 3.459909 14 H 4.656646 4.861135 3.490816 2.136014 2.715018 15 H 2.704631 4.014708 2.135277 3.492902 4.649270 16 H 3.457898 4.577025 2.138563 2.785659 4.231671 17 S 3.060373 3.170858 3.073039 2.762654 2.438218 18 O 2.113429 2.559585 2.580037 3.003084 2.978117 19 O 4.128605 4.420854 3.668438 3.070512 3.076493 6 7 8 9 10 6 C 0.000000 7 C 4.191256 0.000000 8 C 3.656407 2.969735 0.000000 9 H 3.413886 2.670735 4.667120 0.000000 10 H 2.179209 4.530707 5.287092 2.508837 0.000000 11 H 1.090243 5.273920 4.532467 4.294502 2.474469 12 H 2.145727 4.665299 2.659852 4.940698 4.306306 13 H 4.574374 2.737105 1.080151 4.955814 5.975203 14 H 4.024209 4.050009 1.080297 5.610521 5.915930 15 H 4.840340 1.080624 4.050341 2.480958 4.706164 16 H 4.893501 1.080750 2.739244 3.749849 5.511832 17 S 2.868148 4.115232 3.652317 3.714730 3.935155 18 O 2.959882 3.500741 4.121895 2.456620 3.195058 19 O 3.943626 4.459635 3.443722 4.777259 5.282982 11 12 13 14 15 11 H 0.000000 12 H 2.499091 0.000000 13 H 5.510934 3.739465 0.000000 14 H 4.716133 2.469170 1.801518 0.000000 15 H 5.897684 5.609120 3.765698 5.130602 0.000000 16 H 5.966289 4.954015 2.131594 3.766621 1.802757 17 S 3.528657 2.875761 4.382687 4.053442 4.755407 18 O 3.756706 3.782181 4.675300 4.806878 3.859895 19 O 4.602993 3.168253 4.049758 3.654177 5.215120 16 17 18 19 16 H 0.000000 17 S 4.672950 0.000000 18 O 4.301541 1.437948 0.000000 19 O 4.713711 1.420579 2.604590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830486 1.0757377 0.9216021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9598874982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000105 0.000028 0.000048 Rot= 1.000000 -0.000029 0.000011 0.000033 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) = 0.573973528594E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 0.007280213 0.002403967 0.003954508 2 6 0.000654535 0.000592121 0.000162571 3 6 0.001542068 0.000915883 0.001147393 4 6 0.001108846 0.000672196 0.000884099 5 6 0.004549965 0.000573265 0.004706154 6 6 -0.000164659 0.000071402 0.000701499 7 6 -0.000479477 -0.000707986 -0.000340228 8 6 -0.000240146 -0.000041084 -0.000692495 9 1 0.000847503 0.000243475 0.000425336 10 1 -0.000251209 -0.000023793 -0.000069799 11 1 -0.000215804 0.000043466 -0.000171591 12 1 0.000418231 0.000018605 0.000394582 13 1 -0.000170255 -0.000052596 -0.000193272 14 1 0.000021771 -0.000001470 -0.000031889 15 1 0.000064474 -0.000056154 0.000042573 16 1 -0.000305921 -0.000139703 -0.000228932 17 16 -0.005175076 -0.002118392 -0.006064679 18 8 -0.007890009 -0.001335640 -0.005062353 19 8 -0.001595051 -0.001057561 0.000436522 ------------------------------------------------------------------- Cartesian Forces: Max 0.007890009 RMS 0.002257760 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 = 0.000002582 at pt 45 Maximum DWI gradient std dev = 0.009824695 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # 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 1.065918 1.431228 -0.457619 2 6 0 0.457743 2.060969 0.585804 3 6 0 1.482652 0.012967 -0.360871 4 6 0 0.834388 -0.794999 0.706934 5 6 0 -0.155387 -0.087659 1.546920 6 6 0 -0.172784 1.272745 1.614375 7 6 0 2.447038 -0.458285 -1.165728 8 6 0 1.160150 -2.070853 0.967420 9 1 0 1.364286 1.970717 -1.357103 10 1 0 0.322064 3.138737 0.601093 11 1 0 -0.746687 1.795876 2.379489 12 1 0 -0.718738 -0.700125 2.252139 13 1 0 1.903841 -2.624040 0.412617 14 1 0 0.697358 -2.654151 1.750188 15 1 0 2.919518 0.134868 -1.935581 16 1 0 2.829223 -1.467836 -1.115554 17 16 0 -1.596616 -0.133871 -0.454302 18 8 0 -0.838915 0.789725 -1.246853 19 8 0 -1.851154 -1.521465 -0.612019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362050 0.000000 3 C 1.481383 2.478094 0.000000 4 C 2.523069 2.883242 1.487704 0.000000 5 C 2.795850 2.432339 2.516538 1.478364 0.000000 6 C 2.419227 1.441118 2.868643 2.472531 1.362186 7 C 2.445235 3.656747 1.341608 2.494169 3.777358 8 C 3.782088 4.208439 2.492122 1.342304 2.449391 9 H 1.090478 2.145892 2.199835 3.491450 3.870357 10 H 2.142376 1.086383 3.470271 3.968370 3.395906 11 H 3.386397 2.176748 3.957057 3.465526 2.142548 12 H 3.882067 3.432844 3.490335 2.192911 1.090786 13 H 4.231386 4.906170 2.780196 2.139099 3.458366 14 H 4.658388 4.862671 3.490956 2.136259 2.712080 15 H 2.701991 4.015916 2.135217 3.492177 4.651061 16 H 3.456399 4.579410 2.139059 2.784518 4.231022 17 S 3.088467 3.181121 3.084183 2.774047 2.466610 18 O 2.159352 2.579925 2.603458 3.021353 3.007022 19 O 4.153497 4.427145 3.678562 3.078883 3.097167 6 7 8 9 10 6 C 0.000000 7 C 4.193913 0.000000 8 C 3.657173 2.967622 0.000000 9 H 3.417518 2.666276 4.666838 0.000000 10 H 2.180263 4.536049 5.289274 2.506996 0.000000 11 H 1.090152 5.277280 4.536690 4.295218 2.471477 12 H 2.144067 4.665022 2.656994 4.949647 4.306516 13 H 4.576191 2.734362 1.080231 4.953264 5.978892 14 H 4.024439 4.047934 1.080341 5.611547 5.917671 15 H 4.843478 1.080621 4.048209 2.474616 4.712187 16 H 4.896462 1.080637 2.736461 3.745401 5.518445 17 S 2.878418 4.118556 3.656905 3.743164 3.937658 18 O 2.977191 3.515906 4.133059 2.502197 3.206343 19 O 3.947323 4.462218 3.444475 4.805157 5.283181 11 12 13 14 15 11 H 0.000000 12 H 2.499404 0.000000 13 H 5.516298 3.736738 0.000000 14 H 4.720596 2.464853 1.801555 0.000000 15 H 5.900834 5.609912 3.762606 5.128500 0.000000 16 H 5.971120 4.951642 2.128015 3.763598 1.802569 17 S 3.532234 2.901057 4.382430 4.058806 4.760449 18 O 3.764466 3.804871 4.682985 4.816916 3.876725 19 O 4.601491 3.187533 4.045434 3.654848 5.220590 16 17 18 19 16 H 0.000000 17 S 4.669558 0.000000 18 O 4.309183 1.433624 0.000000 19 O 4.707691 1.419536 2.601777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793089 1.0685384 0.9171615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4979473800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000149 0.000024 0.000067 Rot= 1.000000 -0.000038 0.000002 0.000045 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) = 0.436079898282E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006956657 0.002256273 0.003970204 2 6 0.000606549 0.000594930 0.000286092 3 6 0.001813081 0.000947943 0.001350048 4 6 0.001381253 0.000752522 0.001098108 5 6 0.004556311 0.000671343 0.004550841 6 6 -0.000136361 0.000183047 0.000683735 7 6 -0.000524465 -0.000787962 -0.000403600 8 6 -0.000249173 -0.000074302 -0.000795640 9 1 0.000881925 0.000246075 0.000476630 10 1 -0.000212024 -0.000012114 -0.000057503 11 1 -0.000197792 0.000040657 -0.000144948 12 1 0.000463490 0.000033322 0.000422702 13 1 -0.000188243 -0.000056542 -0.000214763 14 1 0.000014022 -0.000010965 -0.000049689 15 1 0.000055631 -0.000072507 0.000027149 16 1 -0.000329750 -0.000145765 -0.000241057 17 16 -0.005391260 -0.002262120 -0.006254203 18 8 -0.007772182 -0.001092636 -0.005218654 19 8 -0.001727669 -0.001211200 0.000514547 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772182 RMS 0.002265860 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= -0.0004337919 Current lowest Hessian eigenvalue = 0.0000523638 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001596 at pt 45 Maximum DWI gradient std dev = 0.007491091 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # 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 1.086245 1.437924 -0.445515 2 6 0 0.459737 2.062746 0.586382 3 6 0 1.488223 0.015839 -0.356499 4 6 0 0.838878 -0.792604 0.710420 5 6 0 -0.141765 -0.085289 1.560343 6 6 0 -0.173285 1.273008 1.616596 7 6 0 2.445488 -0.460718 -1.167096 8 6 0 1.159388 -2.071175 0.964948 9 1 0 1.395212 1.979348 -1.340256 10 1 0 0.314846 3.139596 0.599371 11 1 0 -0.753962 1.797826 2.375296 12 1 0 -0.702157 -0.698728 2.267120 13 1 0 1.897378 -2.626397 0.404464 14 1 0 0.697596 -2.654813 1.748099 15 1 0 2.921240 0.132162 -1.935128 16 1 0 2.817810 -1.474193 -1.124204 17 16 0 -1.602669 -0.136367 -0.461475 18 8 0 -0.856297 0.787316 -1.258480 19 8 0 -1.855153 -1.524330 -0.610792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359311 0.000000 3 C 1.480486 2.477224 0.000000 4 C 2.524407 2.883081 1.487799 0.000000 5 C 2.802080 2.434021 2.518209 1.477947 0.000000 6 C 2.421965 1.444211 2.869528 2.472323 1.359826 7 C 2.443986 3.658657 1.341838 2.493273 3.778062 8 C 3.782662 4.209766 2.491983 1.342481 2.447701 9 H 1.090487 2.143363 2.198134 3.492634 3.877950 10 H 2.140684 1.086631 3.471075 3.968518 3.395856 11 H 3.387162 2.177948 3.957977 3.466883 2.141274 12 H 3.888708 3.435202 3.491668 2.192468 1.090816 13 H 4.230733 4.907949 2.779907 2.139352 3.457079 14 H 4.659773 4.864312 3.490961 2.136483 2.709656 15 H 2.700217 4.017981 2.135214 3.491468 4.652699 16 H 3.455338 4.582200 2.139478 2.783268 4.230240 17 S 3.115912 3.191805 3.096418 2.786600 2.494914 18 O 2.204013 2.600420 2.627836 3.040778 3.036077 19 O 4.177809 4.433854 3.689844 3.088499 3.117750 6 7 8 9 10 6 C 0.000000 7 C 4.196752 0.000000 8 C 3.658445 2.965339 0.000000 9 H 3.420829 2.662139 4.666509 0.000000 10 H 2.181094 4.541179 5.291410 2.505099 0.000000 11 H 1.090067 5.280724 4.540832 4.296187 2.469130 12 H 2.142575 4.664564 2.654169 4.958246 4.306787 13 H 4.578457 2.731371 1.080297 4.950666 5.982396 14 H 4.025357 4.045682 1.080376 5.612490 5.919564 15 H 4.846892 1.080611 4.045894 2.468751 4.718224 16 H 4.899566 1.080553 2.733369 3.741311 5.524725 17 S 2.889265 4.121976 3.661574 3.773036 3.941344 18 O 2.994740 3.530967 4.144586 2.548906 3.218137 19 O 3.951587 4.465004 3.445208 4.834537 5.284468 11 12 13 14 15 11 H 0.000000 12 H 2.499434 0.000000 13 H 5.521552 3.734029 0.000000 14 H 4.725081 2.460682 1.801566 0.000000 15 H 5.904346 5.610550 3.759206 5.126206 0.000000 16 H 5.975798 4.948999 2.124051 3.760225 1.802407 17 S 3.536760 2.927867 4.381829 4.063989 4.765451 18 O 3.773053 3.829092 4.690580 4.827251 3.893182 19 O 4.600660 3.208333 4.040641 3.654981 5.226066 16 17 18 19 16 H 0.000000 17 S 4.665793 0.000000 18 O 4.316424 1.430203 0.000000 19 O 4.701350 1.418621 2.600177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754891 1.0612211 0.9125468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0259768154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000179 0.000020 0.000078 Rot= 1.000000 -0.000046 -0.000006 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300452325246E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 0.006439522 0.002052998 0.003853091 2 6 0.000563179 0.000578934 0.000379921 3 6 0.001994753 0.000939751 0.001483598 4 6 0.001585479 0.000791001 0.001257931 5 6 0.004396412 0.000738076 0.004251741 6 6 -0.000098505 0.000266127 0.000647508 7 6 -0.000557373 -0.000816538 -0.000444293 8 6 -0.000253306 -0.000097380 -0.000857482 9 1 0.000868882 0.000234503 0.000503493 10 1 -0.000171674 -0.000003117 -0.000045133 11 1 -0.000175462 0.000036257 -0.000119935 12 1 0.000481868 0.000046405 0.000426137 13 1 -0.000195766 -0.000055496 -0.000223975 14 1 0.000003245 -0.000020451 -0.000066683 15 1 0.000040139 -0.000084451 0.000008408 16 1 -0.000336326 -0.000141806 -0.000239640 17 16 -0.005372321 -0.002306855 -0.006245591 18 8 -0.007425931 -0.000877397 -0.005142334 19 8 -0.001786817 -0.001280562 0.000573238 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425931 RMS 0.002200907 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 = 0.000000936 at pt 45 Maximum DWI gradient std dev = 0.005975792 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83020 # 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 1.105725 1.444158 -0.433443 2 6 0 0.461631 2.064563 0.587376 3 6 0 1.494484 0.018790 -0.351597 4 6 0 0.844083 -0.790011 0.714484 5 6 0 -0.128207 -0.082754 1.573285 6 6 0 -0.173651 1.273632 1.618751 7 6 0 2.443790 -0.463272 -1.168628 8 6 0 1.158585 -2.071577 0.962241 9 1 0 1.426771 1.988085 -1.322439 10 1 0 0.308794 3.140559 0.598007 11 1 0 -0.760618 1.799614 2.371669 12 1 0 -0.684558 -0.696912 2.282666 13 1 0 1.890546 -2.628813 0.395770 14 1 0 0.697423 -2.655832 1.745339 15 1 0 2.922400 0.128985 -1.935341 16 1 0 2.805929 -1.480648 -1.133041 17 16 0 -1.608891 -0.139008 -0.468853 18 8 0 -0.873450 0.785306 -1.270301 19 8 0 -1.859401 -1.527406 -0.609394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357141 0.000000 3 C 1.479698 2.476620 0.000000 4 C 2.525412 2.882884 1.487854 0.000000 5 C 2.807312 2.435343 2.519645 1.477531 0.000000 6 C 2.424331 1.446682 2.870467 2.472267 1.357909 7 C 2.443196 3.660937 1.342052 2.492375 3.778630 8 C 3.783004 4.211167 2.491713 1.342649 2.446349 9 H 1.090523 2.141200 2.196643 3.493765 3.884784 10 H 2.139337 1.086849 3.471751 3.968562 3.395863 11 H 3.387955 2.178942 3.958914 3.468067 2.140251 12 H 3.894424 3.437077 3.492821 2.191941 1.090843 13 H 4.229968 4.909816 2.779429 2.139592 3.456055 14 H 4.660871 4.866067 3.490852 2.136693 2.707766 15 H 2.699201 4.020690 2.135259 3.490778 4.654191 16 H 3.454652 4.585204 2.139826 2.781936 4.229357 17 S 3.142739 3.202875 3.109596 2.800210 2.523077 18 O 2.247566 2.621050 2.653051 3.061195 3.065109 19 O 4.201563 4.440911 3.702125 3.099231 3.138175 6 7 8 9 10 6 C 0.000000 7 C 4.199681 0.000000 8 C 3.660093 2.962938 0.000000 9 H 3.423798 2.658409 4.666106 0.000000 10 H 2.181763 4.546076 5.293504 2.503234 0.000000 11 H 1.089988 5.284183 4.544882 4.297281 2.467317 12 H 2.141226 4.663966 2.651491 4.966256 4.307088 13 H 4.581012 2.728184 1.080355 4.948037 5.985691 14 H 4.026845 4.043305 1.080401 5.613303 5.921618 15 H 4.850497 1.080595 4.043451 2.463495 4.724232 16 H 4.902685 1.080493 2.730045 3.737654 5.530621 17 S 2.900613 4.125416 3.666303 3.803732 3.946045 18 O 3.012441 3.545894 4.156344 2.596230 3.230401 19 O 3.956286 4.467950 3.445925 4.864775 5.286662 11 12 13 14 15 11 H 0.000000 12 H 2.499270 0.000000 13 H 5.526646 3.731458 0.000000 14 H 4.729606 2.456819 1.801557 0.000000 15 H 5.908127 5.611046 3.755562 5.123781 0.000000 16 H 5.980249 4.946190 2.119781 3.756584 1.802267 17 S 3.542088 2.955758 4.380954 4.068923 4.770221 18 O 3.782260 3.854377 4.698050 4.837681 3.909158 19 O 4.600340 3.230169 4.035536 3.654513 5.231385 16 17 18 19 16 H 0.000000 17 S 4.661736 0.000000 18 O 4.323334 1.427427 0.000000 19 O 4.694859 1.417800 2.599526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716535 1.0538269 0.9077970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5486856522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 -0.000013 0.000063 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) = 0.170466989363E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 0.005865195 0.001840494 0.003663731 2 6 0.000537436 0.000551165 0.000443907 3 6 0.002093738 0.000904929 0.001554107 4 6 0.001717234 0.000793910 0.001360593 5 6 0.004143928 0.000774143 0.003894399 6 6 -0.000052964 0.000316440 0.000603723 7 6 -0.000578300 -0.000799529 -0.000463115 8 6 -0.000254163 -0.000108358 -0.000879221 9 1 0.000825057 0.000214957 0.000509678 10 1 -0.000135402 0.000003067 -0.000034241 11 1 -0.000153094 0.000031345 -0.000099209 12 1 0.000479029 0.000056610 0.000412173 13 1 -0.000194892 -0.000050933 -0.000222886 14 1 -0.000008597 -0.000028237 -0.000080688 15 1 0.000021633 -0.000090807 -0.000010055 16 1 -0.000329918 -0.000130992 -0.000229090 17 16 -0.005207364 -0.002283864 -0.006103811 18 8 -0.006977370 -0.000708173 -0.004930987 19 8 -0.001791185 -0.001286165 0.000610993 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977370 RMS 0.002096549 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 = 0.000000517 at pt 34 Maximum DWI gradient std dev = 0.005109269 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13530 # 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 1.124471 1.450002 -0.421393 2 6 0 0.463526 2.066405 0.588715 3 6 0 1.501337 0.021793 -0.346235 4 6 0 0.849919 -0.787270 0.719057 5 6 0 -0.114756 -0.080068 1.585765 6 6 0 -0.173854 1.274521 1.620855 7 6 0 2.441948 -0.465863 -1.170295 8 6 0 1.157738 -2.072038 0.959363 9 1 0 1.458457 1.996766 -1.303921 10 1 0 0.303752 3.141607 0.596955 11 1 0 -0.766742 1.801260 2.368479 12 1 0 -0.666313 -0.694724 2.298487 13 1 0 1.883481 -2.631206 0.386733 14 1 0 0.696785 -2.657179 1.741946 15 1 0 2.922900 0.125462 -1.936231 16 1 0 2.793777 -1.487032 -1.141926 17 16 0 -1.615241 -0.141768 -0.476427 18 8 0 -0.890441 0.783581 -1.282244 19 8 0 -1.863868 -1.530628 -0.607840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355403 0.000000 3 C 1.479005 2.476211 0.000000 4 C 2.526141 2.882664 1.487876 0.000000 5 C 2.811668 2.436364 2.520864 1.477131 0.000000 6 C 2.426358 1.448671 2.871417 2.472314 1.356332 7 C 2.442773 3.663421 1.342249 2.491487 3.779079 8 C 3.783168 4.212603 2.491340 1.342806 2.445314 9 H 1.090575 2.139347 2.195340 3.494798 3.890826 10 H 2.138256 1.087040 3.472327 3.968537 3.395893 11 H 3.388724 2.179775 3.959843 3.469103 2.139421 12 H 3.899295 3.438560 3.493803 2.191375 1.090866 13 H 4.229116 4.911682 2.778791 2.139811 3.455276 14 H 4.661747 4.867915 3.490658 2.136893 2.706379 15 H 2.698795 4.023821 2.135340 3.490113 4.655541 16 H 3.454261 4.588257 2.140112 2.780559 4.228405 17 S 3.169035 3.214316 3.123582 2.814758 2.551058 18 O 2.290207 2.641845 2.678999 3.082471 3.094035 19 O 4.224817 4.448275 3.715246 3.110928 3.158389 6 7 8 9 10 6 C 0.000000 7 C 4.202604 0.000000 8 C 3.661990 2.960479 0.000000 9 H 3.426425 2.655118 4.665624 0.000000 10 H 2.182313 4.550703 5.295538 2.501466 0.000000 11 H 1.089913 5.287576 4.548809 4.298401 2.465925 12 H 2.140007 4.663273 2.649039 4.973541 4.307398 13 H 4.583710 2.724873 1.080407 4.945410 5.988749 14 H 4.028764 4.040867 1.080418 5.613969 5.923799 15 H 4.854183 1.080573 4.040949 2.458900 4.730127 16 H 4.905708 1.080451 2.726587 3.734457 5.536084 17 S 2.912398 4.128835 3.671082 3.834801 3.951612 18 O 3.030264 3.560682 4.168260 2.643787 3.243111 19 O 3.961324 4.471032 3.446643 4.895393 5.289602 11 12 13 14 15 11 H 0.000000 12 H 2.498984 0.000000 13 H 5.531524 3.729105 0.000000 14 H 4.734145 2.453366 1.801534 0.000000 15 H 5.912046 5.611417 3.751769 5.121295 0.000000 16 H 5.984405 4.943321 2.115318 3.752778 1.802145 17 S 3.548070 2.984354 4.379886 4.073565 4.774638 18 O 3.791932 3.880367 4.705411 4.848076 3.924588 19 O 4.600395 3.252631 4.030270 3.653431 5.236450 16 17 18 19 16 H 0.000000 17 S 4.657474 0.000000 18 O 4.329992 1.425113 0.000000 19 O 4.688369 1.417044 2.599604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678519 1.0463774 0.9029408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0692146500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000203 0.000014 0.000085 Rot= 1.000000 -0.000057 -0.000019 0.000068 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) = 0.478754693631E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-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=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 0.005301262 0.001639398 0.003437919 2 6 0.000532297 0.000515933 0.000484425 3 6 0.002123251 0.000853621 0.001571820 4 6 0.001781898 0.000769306 0.001410220 5 6 0.003844931 0.000782669 0.003524726 6 6 -0.000000806 0.000338124 0.000558284 7 6 -0.000586133 -0.000746130 -0.000462510 8 6 -0.000251615 -0.000107481 -0.000865070 9 1 0.000764365 0.000192151 0.000500220 10 1 -0.000104225 0.000006861 -0.000024928 11 1 -0.000132057 0.000026426 -0.000082881 12 1 0.000461202 0.000063612 0.000387416 13 1 -0.000187941 -0.000044391 -0.000213888 14 1 -0.000019775 -0.000033293 -0.000090394 15 1 0.000003297 -0.000091498 -0.000025610 16 1 -0.000314702 -0.000116077 -0.000213331 17 16 -0.004961907 -0.002216439 -0.005870658 18 8 -0.006497128 -0.000583520 -0.004654001 19 8 -0.001756215 -0.001249271 0.000628243 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497128 RMS 0.001972734 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004734299 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44040 # 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 1.142601 1.455522 -0.409362 2 6 0 0.465523 2.068259 0.590351 3 6 0 1.508685 0.024827 -0.340483 4 6 0 0.856289 -0.784429 0.724058 5 6 0 -0.101450 -0.077258 1.597812 6 6 0 -0.173857 1.275596 1.622921 7 6 0 2.439982 -0.468404 -1.172062 8 6 0 1.156849 -2.072528 0.956387 9 1 0 1.489926 2.005286 -1.284921 10 1 0 0.299614 3.142717 0.596194 11 1 0 -0.772382 1.802776 2.365623 12 1 0 -0.647731 -0.692217 2.314356 13 1 0 1.876304 -2.633515 0.377545 14 1 0 0.695668 -2.658788 1.738013 15 1 0 2.922716 0.121748 -1.937747 16 1 0 2.781521 -1.493202 -1.150763 17 16 0 -1.621698 -0.144629 -0.484175 18 8 0 -0.907340 0.782046 -1.294286 19 8 0 -1.868523 -1.533946 -0.606151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353997 0.000000 3 C 1.478394 2.475935 0.000000 4 C 2.526657 2.882430 1.487872 0.000000 5 C 2.815284 2.437145 2.521892 1.476753 0.000000 6 C 2.428087 1.450283 2.872338 2.472420 1.355023 7 C 2.442621 3.665958 1.342429 2.490628 3.779427 8 C 3.783201 4.214028 2.490895 1.342949 2.444554 9 H 1.090633 2.137759 2.194205 3.495712 3.896103 10 H 2.137381 1.087208 3.472816 3.968465 3.395928 11 H 3.389438 2.180478 3.960730 3.470005 2.138741 12 H 3.903423 3.439731 3.494631 2.190805 1.090886 13 H 4.228210 4.913478 2.778037 2.140004 3.454708 14 H 4.662458 4.869812 3.490406 2.137084 2.705430 15 H 2.698837 4.027155 2.135446 3.489481 4.656754 16 H 3.454086 4.591223 2.140345 2.779178 4.227420 17 S 3.194907 3.226139 3.138258 2.830123 2.578829 18 O 2.332149 2.662884 2.705605 3.104504 3.122834 19 O 4.247647 4.455925 3.729059 3.123433 3.178355 6 7 8 9 10 6 C 0.000000 7 C 4.205427 0.000000 8 C 3.664011 2.958030 0.000000 9 H 3.428727 2.652260 4.665080 0.000000 10 H 2.182770 4.555008 5.297487 2.499837 0.000000 11 H 1.089843 5.290818 4.552566 4.299480 2.464853 12 H 2.138908 4.662528 2.646856 4.980050 4.307698 13 H 4.586422 2.721529 1.080454 4.942828 5.991545 14 H 4.030968 4.038434 1.080429 5.614496 5.926050 15 H 4.857827 1.080548 4.038458 2.454951 4.735797 16 H 4.908546 1.080423 2.723097 3.731707 5.541071 17 S 2.924575 4.132223 3.675913 3.865946 3.957939 18 O 3.048227 3.575350 4.180311 2.691336 3.256289 19 O 3.966634 4.474243 3.447386 4.926061 5.293168 11 12 13 14 15 11 H 0.000000 12 H 2.498630 0.000000 13 H 5.536124 3.727013 0.000000 14 H 4.738631 2.450367 1.801503 0.000000 15 H 5.915961 5.611685 3.747936 5.118821 0.000000 16 H 5.988211 4.940485 2.110795 3.748920 1.802039 17 S 3.554585 3.013343 4.378713 4.077904 4.778653 18 O 3.801978 3.906807 4.712722 4.858376 3.939462 19 O 4.600726 3.275393 4.024976 3.651774 5.241225 16 17 18 19 16 H 0.000000 17 S 4.653099 0.000000 18 O 4.336479 1.423136 0.000000 19 O 4.682005 1.416334 2.600235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641220 1.0388792 0.8979972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5894217151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000204 0.000014 0.000085 Rot= 1.000000 -0.000061 -0.000024 0.000072 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) = -0.665344330855E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004776277 0.001456841 0.003196697 2 6 0.000545878 0.000476460 0.000509094 3 6 0.002097925 0.000792871 0.001547624 4 6 0.001789621 0.000725320 0.001414328 5 6 0.003527482 0.000768542 0.003165192 6 6 0.000056692 0.000338203 0.000514906 7 6 -0.000579776 -0.000666824 -0.000445648 8 6 -0.000244658 -0.000096504 -0.000821058 9 1 0.000696636 0.000169026 0.000480038 10 1 -0.000077415 0.000008923 -0.000016698 11 1 -0.000112442 0.000021776 -0.000070017 12 1 0.000433725 0.000067591 0.000356792 13 1 -0.000176943 -0.000037072 -0.000199301 14 1 -0.000029060 -0.000035287 -0.000095299 15 1 -0.000012579 -0.000087268 -0.000036807 16 1 -0.000294105 -0.000099142 -0.000195258 17 16 -0.004679788 -0.002120416 -0.005576283 18 8 -0.006023631 -0.000496357 -0.004355215 19 8 -0.001693837 -0.001186685 0.000626912 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023631 RMS 0.001841177 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683364 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74551 # 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 1.160226 1.460772 -0.397354 2 6 0 0.467721 2.070112 0.592262 3 6 0 1.516433 0.027870 -0.334415 4 6 0 0.863096 -0.781531 0.729406 5 6 0 -0.088324 -0.074355 1.609444 6 6 0 -0.173615 1.276792 1.624967 7 6 0 2.437923 -0.470814 -1.173890 8 6 0 1.155931 -2.073016 0.953394 9 1 0 1.520959 2.013584 -1.265615 10 1 0 0.296334 3.143870 0.595732 11 1 0 -0.777551 1.804172 2.363035 12 1 0 -0.629063 -0.689443 2.330095 13 1 0 1.869114 -2.635697 0.368387 14 1 0 0.694096 -2.660572 1.733668 15 1 0 2.921888 0.118009 -1.939783 16 1 0 2.769294 -1.499047 -1.159493 17 16 0 -1.628258 -0.147574 -0.492070 18 8 0 -0.924224 0.780624 -1.306439 19 8 0 -1.873339 -1.537327 -0.604354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352848 0.000000 3 C 1.477854 2.475737 0.000000 4 C 2.527014 2.882187 1.487849 0.000000 5 C 2.818285 2.437742 2.522753 1.476403 0.000000 6 C 2.429559 1.451602 2.873193 2.472548 1.353925 7 C 2.442651 3.668418 1.342591 2.489811 3.779689 8 C 3.783146 4.215396 2.490409 1.343077 2.444017 9 H 1.090691 2.136401 2.193220 3.496507 3.900672 10 H 2.136668 1.087356 3.473222 3.968358 3.395961 11 H 3.390081 2.181069 3.961546 3.470782 2.138176 12 H 3.906911 3.440660 3.495325 2.190256 1.090903 13 H 4.227285 4.915146 2.777212 2.140172 3.454310 14 H 4.663047 4.871696 3.490118 2.137264 2.704835 15 H 2.699177 4.030495 2.135565 3.488892 4.657831 16 H 3.454053 4.593994 2.140536 2.777834 4.226434 17 S 3.220465 3.238370 3.153524 2.846182 2.606361 18 O 2.373598 2.684279 2.732814 3.127220 3.151521 19 O 4.270125 4.463863 3.743429 3.136594 3.198041 6 7 8 9 10 6 C 0.000000 7 C 4.208070 0.000000 8 C 3.666049 2.955654 0.000000 9 H 3.430729 2.649806 4.664499 0.000000 10 H 2.183153 4.558937 5.299315 2.498372 0.000000 11 H 1.089777 5.293834 4.556098 4.300477 2.464017 12 H 2.137923 4.661771 2.644954 4.985787 4.307977 13 H 4.589042 2.718249 1.080497 4.940344 5.994057 14 H 4.033308 4.036070 1.080435 5.614903 5.928294 15 H 4.861312 1.080522 4.036046 2.451594 4.741119 16 H 4.911131 1.080406 2.719683 3.729367 5.545541 17 S 2.937116 4.135600 3.680816 3.896992 3.964969 18 O 3.066388 3.589944 4.192511 2.738755 3.270007 19 O 3.972178 4.477588 3.448191 4.956561 5.297292 11 12 13 14 15 11 H 0.000000 12 H 2.498249 0.000000 13 H 5.540388 3.725197 0.000000 14 H 4.742973 2.447821 1.801465 0.000000 15 H 5.919733 5.611870 3.744179 5.116425 0.000000 16 H 5.991625 4.937764 2.106351 3.745126 1.801945 17 S 3.561551 3.042471 4.377529 4.081960 4.782283 18 O 3.812374 3.933521 4.720067 4.868577 3.953829 19 O 4.601279 3.298200 4.019776 3.649624 5.245732 16 17 18 19 16 H 0.000000 17 S 4.648699 0.000000 18 O 4.342876 1.421412 0.000000 19 O 4.675862 1.415657 2.601276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604922 1.0313273 0.8929774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1102066866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000203 0.000017 0.000085 Rot= 1.000000 -0.000063 -0.000028 0.000074 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) = -0.172542584573E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004298799 0.001293642 0.002952423 2 6 0.000574358 0.000435542 0.000524610 3 6 0.002031403 0.000727461 0.001491594 4 6 0.001752076 0.000669181 0.001381633 5 6 0.003208308 0.000737191 0.002825583 6 6 0.000117911 0.000323975 0.000476211 7 6 -0.000558897 -0.000571888 -0.000415894 8 6 -0.000232079 -0.000077912 -0.000754057 9 1 0.000628001 0.000147140 0.000453175 10 1 -0.000053897 0.000009932 -0.000008971 11 1 -0.000094010 0.000017596 -0.000059451 12 1 0.000400606 0.000068957 0.000323575 13 1 -0.000163413 -0.000029823 -0.000181115 14 1 -0.000035763 -0.000034460 -0.000095588 15 1 -0.000024687 -0.000079302 -0.000043275 16 1 -0.000270612 -0.000081664 -0.000176673 17 16 -0.004388539 -0.002006451 -0.005243827 18 8 -0.005576463 -0.000438871 -0.004059755 19 8 -0.001613104 -0.001110248 0.000609802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576463 RMS 0.001708794 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004813659 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.05063 # 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 1.177437 1.465794 -0.385374 2 6 0 0.470217 2.071956 0.594444 3 6 0 1.524494 0.030905 -0.328102 4 6 0 0.870242 -0.778617 0.735016 5 6 0 -0.075413 -0.071394 1.620672 6 6 0 -0.173077 1.278060 1.627015 7 6 0 2.435815 -0.473023 -1.175737 8 6 0 1.155007 -2.073472 0.950464 9 1 0 1.551421 2.021628 -1.246136 10 1 0 0.293918 3.145057 0.595607 11 1 0 -0.782224 1.805459 2.360684 12 1 0 -0.610514 -0.686454 2.345560 13 1 0 1.862005 -2.637727 0.359425 14 1 0 0.692128 -2.662432 1.729063 15 1 0 2.920510 0.114401 -1.942205 16 1 0 2.757211 -1.504478 -1.168081 17 16 0 -1.634927 -0.150589 -0.500086 18 8 0 -0.941173 0.779247 -1.318733 19 8 0 -1.878291 -1.540748 -0.602479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351901 0.000000 3 C 1.477375 2.475577 0.000000 4 C 2.527256 2.881935 1.487814 0.000000 5 C 2.820781 2.438197 2.523468 1.476081 0.000000 6 C 2.430811 1.452687 2.873956 2.472670 1.352998 7 C 2.442786 3.670700 1.342734 2.489053 3.779878 8 C 3.783037 4.216664 2.489910 1.343189 2.443651 9 H 1.090746 2.135245 2.192371 3.497190 3.904602 10 H 2.136084 1.087487 3.473543 3.968224 3.395986 11 H 3.390645 2.181566 3.962266 3.471439 2.137703 12 H 3.909852 3.441397 3.495902 2.189746 1.090915 13 H 4.226375 4.916647 2.776365 2.140316 3.454041 14 H 4.663542 4.873503 3.489817 2.137431 2.704505 15 H 2.699683 4.033676 2.135687 3.488351 4.658773 16 H 3.454104 4.596489 2.140691 2.776563 4.225474 17 S 3.245804 3.251051 3.169300 2.862826 2.633624 18 O 2.414749 2.706171 2.760594 3.150564 3.180131 19 O 4.292308 4.472107 3.758234 3.150265 3.217417 6 7 8 9 10 6 C 0.000000 7 C 4.210466 0.000000 8 C 3.668009 2.953411 0.000000 9 H 3.432460 2.647715 4.663908 0.000000 10 H 2.183475 4.562443 5.300985 2.497083 0.000000 11 H 1.089715 5.296558 4.559351 4.301369 2.463352 12 H 2.137048 4.661031 2.643326 4.990787 4.308226 13 H 4.591485 2.715129 1.080536 4.938004 5.996271 14 H 4.035650 4.033834 1.080438 5.615212 5.930449 15 H 4.864536 1.080495 4.033773 2.448761 4.745982 16 H 4.913417 1.080395 2.716439 3.727391 5.549467 17 S 2.950017 4.139011 3.685825 3.927841 3.972691 18 O 3.084837 3.604535 4.204905 2.786002 3.284388 19 O 3.977948 4.481091 3.449104 4.986757 5.301950 11 12 13 14 15 11 H 0.000000 12 H 2.497868 0.000000 13 H 5.544266 3.723647 0.000000 14 H 4.747073 2.445697 1.801424 0.000000 15 H 5.923239 5.611989 3.740607 5.114166 0.000000 16 H 5.994619 4.935221 2.102123 3.741505 1.801862 17 S 3.568926 3.071527 4.376431 4.085786 4.785596 18 O 3.823151 3.960386 4.727550 4.878718 3.967786 19 O 4.602042 3.320844 4.014778 3.647097 5.250036 16 17 18 19 16 H 0.000000 17 S 4.644363 0.000000 18 O 4.349269 1.419885 0.000000 19 O 4.670022 1.415010 2.602612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569831 1.0237095 0.8878856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6317860463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 -0.000030 0.000075 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) = -0.270262897811E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.67D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003868169 0.001148096 0.002712260 2 6 0.000613376 0.000395625 0.000536103 3 6 0.001935415 0.000660704 0.001412591 4 6 0.001680620 0.000606838 0.001320844 5 6 0.002897169 0.000693702 0.002509352 6 6 0.000181054 0.000301884 0.000443996 7 6 -0.000524187 -0.000470412 -0.000376489 8 6 -0.000212925 -0.000054441 -0.000671060 9 1 0.000561880 0.000127159 0.000422580 10 1 -0.000032794 0.000010448 -0.000001327 11 1 -0.000076550 0.000014036 -0.000050246 12 1 0.000364620 0.000068157 0.000289795 13 1 -0.000148381 -0.000023121 -0.000160928 14 1 -0.000039663 -0.000031401 -0.000091912 15 1 -0.000032566 -0.000068923 -0.000045415 16 1 -0.000245869 -0.000064656 -0.000158528 17 16 -0.004104323 -0.001881852 -0.004891458 18 8 -0.005164136 -0.000404034 -0.003780269 19 8 -0.001520910 -0.001027808 0.000580109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005164136 RMS 0.001579706 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026223 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35574 # 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 1.194303 1.470619 -0.373435 2 6 0 0.473103 2.073787 0.596910 3 6 0 1.532790 0.033913 -0.321614 4 6 0 0.877636 -0.775719 0.740805 5 6 0 -0.062751 -0.068405 1.631498 6 6 0 -0.172190 1.279367 1.629094 7 6 0 2.433714 -0.474973 -1.177560 8 6 0 1.154108 -2.073866 0.947674 9 1 0 1.581229 2.029399 -1.226596 10 1 0 0.292417 3.146277 0.595882 11 1 0 -0.786348 1.806648 2.358573 12 1 0 -0.592266 -0.683303 2.360624 13 1 0 1.855066 -2.639587 0.350807 14 1 0 0.689849 -2.664271 1.724355 15 1 0 2.918712 0.111062 -1.944862 16 1 0 2.745371 -1.509434 -1.176498 17 16 0 -1.641721 -0.153660 -0.508196 18 8 0 -0.958265 0.777857 -1.331215 19 8 0 -1.883356 -1.544192 -0.600554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351114 0.000000 3 C 1.476950 2.475421 0.000000 4 C 2.527418 2.881673 1.487772 0.000000 5 C 2.822859 2.438545 2.524057 1.475789 0.000000 6 C 2.431872 1.453586 2.874609 2.472766 1.352210 7 C 2.442966 3.672726 1.342860 2.488363 3.780005 8 C 3.782898 4.217799 2.489423 1.343286 2.443406 9 H 1.090794 2.134265 2.191644 3.497770 3.907960 10 H 2.135604 1.087604 3.473778 3.968065 3.396002 11 H 3.391129 2.181980 3.962876 3.471978 2.137301 12 H 3.912325 3.441983 3.496378 2.189284 1.090922 13 H 4.225509 4.917956 2.775539 2.140438 3.453863 14 H 4.663958 4.875172 3.489518 2.137583 2.704357 15 H 2.700252 4.036570 2.135806 3.487862 4.659579 16 H 3.454191 4.598657 2.140817 2.775396 4.224565 17 S 3.271005 3.264240 3.185516 2.879951 2.660583 18 O 2.455772 2.728721 2.788924 3.174492 3.208702 19 O 4.314239 4.480691 3.773364 3.164313 3.236449 6 7 8 9 10 6 C 0.000000 7 C 4.212571 0.000000 8 C 3.669819 2.951351 0.000000 9 H 3.433947 2.645943 4.663332 0.000000 10 H 2.183745 4.565490 5.302468 2.495972 0.000000 11 H 1.089657 5.298946 4.562279 4.302148 2.462808 12 H 2.136276 4.660332 2.641952 4.995096 4.308441 13 H 4.593690 2.712249 1.080571 4.935851 5.998180 14 H 4.037879 4.031774 1.080439 5.615444 5.932442 15 H 4.867420 1.080469 4.031688 2.446381 4.750298 16 H 4.915376 1.080389 2.713450 3.725731 5.552833 17 S 2.963291 4.142518 3.690989 3.958441 3.981139 18 O 3.103685 3.619215 4.217556 2.833079 3.299595 19 O 3.983956 4.484781 3.450182 5.016556 5.307160 11 12 13 14 15 11 H 0.000000 12 H 2.497504 0.000000 13 H 5.547720 3.722344 0.000000 14 H 4.750842 2.443949 1.801382 0.000000 15 H 5.926384 5.612058 3.737314 5.112090 0.000000 16 H 5.997179 4.932904 2.098226 3.738151 1.801787 17 S 3.576706 3.100323 4.375527 4.089458 4.788699 18 O 3.834384 3.987307 4.735289 4.888868 3.981473 19 O 4.603040 3.343145 4.010086 3.644333 5.254226 16 17 18 19 16 H 0.000000 17 S 4.640185 0.000000 18 O 4.355749 1.418519 0.000000 19 O 4.664551 1.414389 2.604144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536089 1.0160096 0.8827204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1539247096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000204 0.000031 0.000092 Rot= 1.000000 -0.000067 -0.000031 0.000075 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) = -0.360006305601E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 0.003480116 0.001017860 0.002480211 2 6 0.000658698 0.000358675 0.000546957 3 6 0.001819630 0.000594950 0.001318227 4 6 0.001585387 0.000542895 0.001240053 5 6 0.002599611 0.000642387 0.002217116 6 6 0.000244267 0.000276988 0.000419227 7 6 -0.000477317 -0.000369759 -0.000330398 8 6 -0.000186775 -0.000028683 -0.000578609 9 1 0.000499941 0.000109269 0.000390215 10 1 -0.000013560 0.000010881 0.000006444 11 1 -0.000059984 0.000011198 -0.000041744 12 1 0.000327607 0.000065609 0.000256673 13 1 -0.000132508 -0.000017184 -0.000139991 14 1 -0.000040865 -0.000026854 -0.000085164 15 1 -0.000036373 -0.000057379 -0.000044053 16 1 -0.000220911 -0.000048809 -0.000141222 17 16 -0.003835749 -0.001751829 -0.004533379 18 8 -0.004788668 -0.000385855 -0.003521648 19 8 -0.001422546 -0.000944358 0.000541084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788668 RMS 0.001456370 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005257481 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.66086 # 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 1.210870 1.475265 -0.361551 2 6 0 0.476470 2.075609 0.599687 3 6 0 1.541244 0.036879 -0.315019 4 6 0 0.885192 -0.772865 0.746696 5 6 0 -0.050378 -0.065418 1.641909 6 6 0 -0.170899 1.280693 1.631244 7 6 0 2.431682 -0.476620 -1.179313 8 6 0 1.153277 -2.074173 0.945096 9 1 0 1.610319 2.036886 -1.207093 10 1 0 0.291910 3.147541 0.596638 11 1 0 -0.789855 1.807757 2.356731 12 1 0 -0.574482 -0.680042 2.375167 13 1 0 1.848392 -2.641265 0.342668 14 1 0 0.687362 -2.666001 1.719699 15 1 0 2.916647 0.108100 -1.947604 16 1 0 2.733869 -1.513870 -1.184713 17 16 0 -1.648659 -0.156775 -0.516375 18 8 0 -0.975577 0.776403 -1.343931 19 8 0 -1.888515 -1.547647 -0.598610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350457 0.000000 3 C 1.476573 2.475248 0.000000 4 C 2.527522 2.881401 1.487726 0.000000 5 C 2.824588 2.438809 2.524538 1.475526 0.000000 6 C 2.432771 1.454334 2.875143 2.472823 1.351537 7 C 2.443148 3.674448 1.342968 2.487750 3.780079 8 C 3.782744 4.218775 2.488965 1.343367 2.443242 9 H 1.090834 2.133440 2.191026 3.498257 3.910806 10 H 2.135210 1.087709 3.473928 3.967882 3.396006 11 H 3.391535 2.182322 3.963368 3.472406 2.136956 12 H 3.914391 3.442447 3.496766 2.188877 1.090924 13 H 4.224711 4.919058 2.774770 2.140540 3.453743 14 H 4.664305 4.876655 3.489234 2.137717 2.704319 15 H 2.700811 4.039090 2.135916 3.487429 4.660251 16 H 3.454280 4.600467 2.140921 2.774353 4.223723 17 S 3.296124 3.278004 3.202113 2.897467 2.687199 18 O 2.496804 2.752096 2.817790 3.198971 3.237267 19 O 4.335941 4.489661 3.788719 3.178614 3.255100 6 7 8 9 10 6 C 0.000000 7 C 4.214357 0.000000 8 C 3.671425 2.949509 0.000000 9 H 3.435218 2.644451 4.662790 0.000000 10 H 2.183970 4.568060 5.303742 2.495035 0.000000 11 H 1.089603 5.300970 4.564850 4.302811 2.462350 12 H 2.135599 4.659691 2.640806 4.998764 4.308619 13 H 4.595619 2.709675 1.080601 4.933917 5.999785 14 H 4.039904 4.029927 1.080438 5.615613 5.934216 15 H 4.869914 1.080445 4.029827 2.444394 4.754010 16 H 4.916998 1.080385 2.710775 3.724343 5.555639 17 S 2.976970 4.146199 3.696371 3.988756 3.990377 18 O 3.123056 3.634085 4.230537 2.880000 3.315815 19 O 3.990233 4.488698 3.451486 5.045886 5.312971 11 12 13 14 15 11 H 0.000000 12 H 2.497172 0.000000 13 H 5.550729 3.721259 0.000000 14 H 4.754207 2.442523 1.801338 0.000000 15 H 5.929105 5.612085 3.734371 5.110231 0.000000 16 H 5.999305 4.930842 2.094752 3.735132 1.801720 17 S 3.584922 3.128686 4.374930 4.093071 4.791721 18 O 3.846178 4.014200 4.743403 4.899116 3.995053 19 O 4.604327 3.364932 4.005805 3.641485 5.258408 16 17 18 19 16 H 0.000000 17 S 4.636263 0.000000 18 O 4.362418 1.417289 0.000000 19 O 4.659516 1.413796 2.605795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503785 1.0082104 0.8774771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6761295003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000210 0.000041 0.000101 Rot= 1.000000 -0.000068 -0.000031 0.000074 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) = -0.442199567414E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.74D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003129526 0.000900696 0.002258346 2 6 0.000706387 0.000326062 0.000558969 3 6 0.001691796 0.000531909 0.001214926 4 6 0.001474953 0.000480706 0.001146403 5 6 0.002318744 0.000586685 0.001948457 6 6 0.000305759 0.000252903 0.000402047 7 6 -0.000420706 -0.000275391 -0.000280270 8 6 -0.000153853 -0.000002854 -0.000482451 9 1 0.000442847 0.000093431 0.000357307 10 1 0.000004053 0.000011481 0.000014389 11 1 -0.000044354 0.000009137 -0.000033561 12 1 0.000290787 0.000061682 0.000224955 13 1 -0.000116226 -0.000012077 -0.000119256 14 1 -0.000039694 -0.000021547 -0.000076314 15 1 -0.000036650 -0.000045708 -0.000040155 16 1 -0.000196375 -0.000034577 -0.000124856 17 16 -0.003586597 -0.001620261 -0.004180474 18 8 -0.004448309 -0.000379321 -0.003284250 19 8 -0.001322088 -0.000862956 0.000495788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004448309 RMS 0.001340212 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005464661 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96597 # 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 1.227160 1.479746 -0.349745 2 6 0 0.480401 2.077430 0.602814 3 6 0 1.549789 0.039787 -0.308380 4 6 0 0.892831 -0.770076 0.752617 5 6 0 -0.038336 -0.062457 1.651887 6 6 0 -0.169149 1.282029 1.633505 7 6 0 2.429785 -0.477939 -1.180950 8 6 0 1.152568 -2.074369 0.942795 9 1 0 1.638629 2.044078 -1.187724 10 1 0 0.292490 3.148868 0.597968 11 1 0 -0.792665 1.808809 2.355209 12 1 0 -0.557321 -0.676723 2.389073 13 1 0 1.842084 -2.642748 0.335123 14 1 0 0.684785 -2.667550 1.715235 15 1 0 2.914474 0.105591 -1.950290 16 1 0 2.722802 -1.517761 -1.192682 17 16 0 -1.655764 -0.159921 -0.524604 18 8 0 -0.993174 0.774841 -1.356926 19 8 0 -1.893748 -1.551105 -0.596676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349906 0.000000 3 C 1.476239 2.475046 0.000000 4 C 2.527583 2.881116 1.487678 0.000000 5 C 2.826022 2.439007 2.524925 1.475292 0.000000 6 C 2.433527 1.454957 2.875558 2.472833 1.350960 7 C 2.443304 3.675843 1.343060 2.487217 3.780107 8 C 3.782586 4.219577 2.488550 1.343433 2.443124 9 H 1.090865 2.132752 2.190507 3.498657 3.913195 10 H 2.134886 1.087803 3.473997 3.967676 3.395998 11 H 3.391866 2.182600 3.963741 3.472729 2.136658 12 H 3.916101 3.442810 3.497078 2.188526 1.090922 13 H 4.223995 4.919951 2.774082 2.140627 3.453658 14 H 4.664587 4.877918 3.488972 2.137832 2.704335 15 H 2.701309 4.041188 2.136015 3.487052 4.660794 16 H 3.454350 4.601909 2.141006 2.773448 4.222957 17 S 3.321195 3.292417 3.219039 2.915291 2.713427 18 O 2.537950 2.776462 2.847177 3.223966 3.265844 19 O 4.357418 4.499069 3.804208 3.193058 3.273326 6 7 8 9 10 6 C 0.000000 7 C 4.215816 0.000000 8 C 3.672796 2.947909 0.000000 9 H 3.436294 2.643207 4.662293 0.000000 10 H 2.184156 4.570154 5.304795 2.494263 0.000000 11 H 1.089553 5.302624 4.567046 4.303362 2.461954 12 H 2.135010 4.659117 2.639859 5.001842 4.308756 13 H 4.597253 2.707447 1.080626 4.932221 6.001096 14 H 4.041666 4.028313 1.080438 5.615730 5.935731 15 H 4.871994 1.080423 4.028210 2.442748 4.757095 16 H 4.918287 1.080383 2.708452 3.723191 5.557902 17 S 2.991100 4.150137 3.702040 4.018752 4.000493 18 O 3.143077 3.649257 4.243928 2.926770 3.333249 19 O 3.996823 4.492882 3.453088 5.074679 5.319451 11 12 13 14 15 11 H 0.000000 12 H 2.496878 0.000000 13 H 5.553288 3.720364 0.000000 14 H 4.757122 2.441368 1.801295 0.000000 15 H 5.931370 5.612080 3.731823 5.108609 0.000000 16 H 6.001009 4.929049 2.091758 3.732494 1.801660 17 S 3.593628 3.156449 4.374758 4.096737 4.794804 18 O 3.858657 4.040978 4.752014 4.909559 4.008702 19 O 4.605978 3.386042 4.002046 3.638710 5.262690 16 17 18 19 16 H 0.000000 17 S 4.632699 0.000000 18 O 4.369380 1.416179 0.000000 19 O 4.654983 1.413232 2.607496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472964 1.0002967 0.8721483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1978161784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000220 0.000053 0.000114 Rot= 1.000000 -0.000068 -0.000030 0.000073 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) = -0.517335513871E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.78D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002811637 0.000794854 0.002047662 2 6 0.000752898 0.000298493 0.000572602 3 6 0.001557979 0.000472788 0.001107933 4 6 0.001356303 0.000422529 0.001045943 5 6 0.002056355 0.000529251 0.001702772 6 6 0.000363839 0.000231867 0.000391900 7 6 -0.000357223 -0.000190948 -0.000228439 8 6 -0.000115042 0.000021300 -0.000387316 9 1 0.000390741 0.000079520 0.000324600 10 1 0.000020093 0.000012356 0.000022388 11 1 -0.000029761 0.000007850 -0.000025528 12 1 0.000255001 0.000056713 0.000195121 13 1 -0.000099858 -0.000007779 -0.000099434 14 1 -0.000036582 -0.000016099 -0.000066269 15 1 -0.000034132 -0.000034688 -0.000034643 16 1 -0.000172665 -0.000022240 -0.000109425 17 16 -0.003357653 -0.001490097 -0.003840833 18 8 -0.004139273 -0.000380303 -0.003065971 19 8 -0.001222658 -0.000785368 0.000446937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139273 RMS 0.001231981 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27108 # 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 1.243174 1.484065 -0.338050 2 6 0 0.484968 2.079262 0.606331 3 6 0 1.558362 0.042626 -0.301757 4 6 0 0.900483 -0.767369 0.758502 5 6 0 -0.026673 -0.059545 1.661408 6 6 0 -0.166890 1.283378 1.635925 7 6 0 2.428091 -0.478916 -1.182426 8 6 0 1.152038 -2.074438 0.940824 9 1 0 1.666090 2.050961 -1.168594 10 1 0 0.294257 3.150283 0.599970 11 1 0 -0.794694 1.809831 2.354070 12 1 0 -0.540933 -0.673398 2.402228 13 1 0 1.836251 -2.644024 0.328272 14 1 0 0.682245 -2.668866 1.711081 15 1 0 2.912350 0.103577 -1.952795 16 1 0 2.712264 -1.521099 -1.200351 17 16 0 -1.663060 -0.163085 -0.532866 18 8 0 -1.011110 0.773135 -1.370231 19 8 0 -1.899040 -1.554558 -0.594780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349441 0.000000 3 C 1.475942 2.474810 0.000000 4 C 2.527611 2.880819 1.487631 0.000000 5 C 2.827202 2.439151 2.525230 1.475083 0.000000 6 C 2.434159 1.455477 2.875860 2.472796 1.350464 7 C 2.443419 3.676908 1.343136 2.486764 3.780096 8 C 3.782429 4.220201 2.488186 1.343485 2.443030 9 H 1.090887 2.132184 2.190074 3.498977 3.915174 10 H 2.134621 1.087887 3.473990 3.967448 3.395974 11 H 3.392128 2.182824 3.964000 3.472956 2.136399 12 H 3.917500 3.443089 3.497323 2.188229 1.090915 13 H 4.223368 4.920642 2.773490 2.140699 3.453588 14 H 4.664806 4.878946 3.488737 2.137926 2.704365 15 H 2.701721 4.042850 2.136101 3.486730 4.661215 16 H 3.454388 4.602993 2.141074 2.772682 4.222272 17 S 3.346229 3.307554 3.236246 2.933350 2.739219 18 O 2.579267 2.801966 2.877059 3.249438 3.294435 19 O 4.378658 4.508970 3.819750 3.207549 3.291080 6 7 8 9 10 6 C 0.000000 7 C 4.216955 0.000000 8 C 3.673917 2.946556 0.000000 9 H 3.437198 2.642180 4.661847 0.000000 10 H 2.184307 4.571791 5.305628 2.493643 0.000000 11 H 1.089505 5.303914 4.568870 4.303808 2.461604 12 H 2.134503 4.658613 2.639084 5.004384 4.308854 13 H 4.598589 2.705582 1.080646 4.930765 6.002130 14 H 4.043132 4.026940 1.080438 5.615804 5.936969 15 H 4.873660 1.080405 4.026845 2.441401 4.759563 16 H 4.919256 1.080379 2.706496 3.722244 5.559652 17 S 3.005734 4.154419 3.708074 4.048381 4.011585 18 O 3.163863 3.664835 4.257800 2.973365 3.352090 19 O 4.003783 4.497377 3.455059 5.102861 5.326680 11 12 13 14 15 11 H 0.000000 12 H 2.496626 0.000000 13 H 5.555407 3.719632 0.000000 14 H 4.759570 2.440439 1.801252 0.000000 15 H 5.933174 5.612048 3.729687 5.107230 0.000000 16 H 6.002313 4.927522 2.089270 3.730253 1.801604 17 S 3.602895 3.183452 4.375134 4.100572 4.798092 18 O 3.871949 4.067551 4.761235 4.920296 4.022590 19 O 4.608081 3.406312 3.998920 3.636167 5.267171 16 17 18 19 16 H 0.000000 17 S 4.629601 0.000000 18 O 4.376744 1.415177 0.000000 19 O 4.651018 1.412699 2.609195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443632 0.9922574 0.8667265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7184499302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000236 0.000067 0.000130 Rot= 1.000000 -0.000068 -0.000029 0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.585940553162E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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 0.002522507 0.000699019 0.001848638 2 6 0.000795077 0.000276057 0.000587278 3 6 0.001422852 0.000418369 0.001001381 4 6 0.001234972 0.000369719 0.000943598 5 6 0.001813570 0.000472138 0.001479576 6 6 0.000416969 0.000214945 0.000387689 7 6 -0.000289898 -0.000118455 -0.000176943 8 6 -0.000071793 0.000042543 -0.000296859 9 1 0.000343530 0.000067415 0.000292566 10 1 0.000034472 0.000013492 0.000030229 11 1 -0.000016340 0.000007278 -0.000017629 12 1 0.000220888 0.000051027 0.000167495 13 1 -0.000083697 -0.000004234 -0.000081028 14 1 -0.000032007 -0.000010973 -0.000055798 15 1 -0.000029607 -0.000024836 -0.000028299 16 1 -0.000150060 -0.000011928 -0.000094919 17 16 -0.003148011 -0.001363628 -0.003520168 18 8 -0.003856833 -0.000385453 -0.002863615 19 8 -0.001126590 -0.000712495 0.000396808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856833 RMS 0.001131949 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688176 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57618 # 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 1.258895 1.488223 -0.326502 2 6 0 0.490229 2.081122 0.610278 3 6 0 1.566902 0.045384 -0.295202 4 6 0 0.908082 -0.764757 0.764296 5 6 0 -0.015432 -0.056702 1.670446 6 6 0 -0.164075 1.284747 1.638553 7 6 0 2.426667 -0.479553 -1.183698 8 6 0 1.151751 -2.074368 0.939225 9 1 0 1.692624 2.057521 -1.149813 10 1 0 0.297297 3.151815 0.602735 11 1 0 -0.795862 1.810855 2.353382 12 1 0 -0.525457 -0.670121 2.414532 13 1 0 1.831005 -2.645079 0.322192 14 1 0 0.679866 -2.669917 1.707336 15 1 0 2.910423 0.102074 -1.955014 16 1 0 2.702353 -1.523888 -1.207654 17 16 0 -1.670566 -0.166254 -0.541149 18 8 0 -1.029418 0.771256 -1.383864 19 8 0 -1.904379 -1.558000 -0.592947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349049 0.000000 3 C 1.475680 2.474540 0.000000 4 C 2.527613 2.880512 1.487585 0.000000 5 C 2.828163 2.439250 2.525466 1.474900 0.000000 6 C 2.434684 1.455911 2.876058 2.472714 1.350036 7 C 2.443485 3.677662 1.343198 2.486387 3.780052 8 C 3.782274 4.220653 2.487872 1.343524 2.442944 9 H 1.090900 2.131720 2.189717 3.499224 3.916791 10 H 2.134406 1.087963 3.473917 3.967202 3.395936 11 H 3.392329 2.183000 3.964157 3.473096 2.136174 12 H 3.918625 3.443296 3.497509 2.187983 1.090904 13 H 4.222830 4.921143 2.772998 2.140760 3.453522 14 H 4.664965 4.879741 3.488531 2.138000 2.704384 15 H 2.702037 4.044094 2.136174 3.486461 4.661524 16 H 3.454390 4.603745 2.141129 2.772052 4.221665 17 S 3.371218 3.323480 3.253687 2.951579 2.764530 18 O 2.620769 2.828723 2.907396 3.275337 3.323025 19 O 4.399633 4.519415 3.835269 3.222000 3.308318 6 7 8 9 10 6 C 0.000000 7 C 4.217796 0.000000 8 C 3.674794 2.945445 0.000000 9 H 3.437949 2.641347 4.661451 0.000000 10 H 2.184427 4.573007 5.306251 2.493159 0.000000 11 H 1.089461 5.304866 4.570338 4.304159 2.461288 12 H 2.134069 4.658176 2.638459 5.006442 4.308912 13 H 4.599640 2.704074 1.080660 4.929543 6.002911 14 H 4.044297 4.025802 1.080439 5.615839 5.937934 15 H 4.874934 1.080389 4.025723 2.440319 4.761452 16 H 4.919933 1.080376 2.704900 3.721476 5.560935 17 S 3.020931 4.159127 3.714549 4.077584 4.023747 18 O 3.185513 3.680912 4.272214 3.019730 3.372507 19 O 4.011168 4.502221 3.457473 5.130353 5.334735 11 12 13 14 15 11 H 0.000000 12 H 2.496417 0.000000 13 H 5.557113 3.719040 0.000000 14 H 4.761561 2.439695 1.801211 0.000000 15 H 5.934540 5.611995 3.727957 5.106087 0.000000 16 H 6.003249 4.926246 2.087282 3.728405 1.801553 17 S 3.612808 3.209549 4.376177 4.104698 4.801716 18 O 3.886171 4.093819 4.771162 4.931414 4.036875 19 O 4.610733 3.425593 3.996538 3.634004 5.271944 16 17 18 19 16 H 0.000000 17 S 4.627074 0.000000 18 O 4.384615 1.414272 0.000000 19 O 4.647688 1.412200 2.610851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415766 0.9840871 0.8612054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2376570180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000255 0.000080 0.000150 Rot= 1.000000 -0.000068 -0.000027 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.648551459830E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 0.002259082 0.000612323 0.001661589 2 6 0.000830219 0.000258284 0.000601724 3 6 0.001289966 0.000369100 0.000898375 4 6 0.001115231 0.000322908 0.000843198 5 6 0.001591202 0.000416968 0.001278537 6 6 0.000463809 0.000202259 0.000387955 7 6 -0.000221680 -0.000058623 -0.000127551 8 6 -0.000025981 0.000060137 -0.000213678 9 1 0.000301012 0.000056940 0.000261567 10 1 0.000047040 0.000014779 0.000037644 11 1 -0.000004222 0.000007314 -0.000009946 12 1 0.000188973 0.000044944 0.000142307 13 1 -0.000068056 -0.000001374 -0.000064369 14 1 -0.000026449 -0.000006465 -0.000045504 15 1 -0.000023823 -0.000016430 -0.000021741 16 1 -0.000128774 -0.000003654 -0.000081359 17 16 -0.002955928 -0.001242574 -0.003222165 18 8 -0.003596070 -0.000392118 -0.002673779 19 8 -0.001035553 -0.000644717 0.000347194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003596070 RMS 0.001040047 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667653 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88128 # 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 1.274294 1.492218 -0.315147 2 6 0 0.496225 2.083026 0.614688 3 6 0 1.575355 0.048053 -0.288765 4 6 0 0.915575 -0.762246 0.769951 5 6 0 -0.004655 -0.053944 1.678983 6 6 0 -0.160670 1.286150 1.641434 7 6 0 2.425569 -0.479864 -1.184729 8 6 0 1.151766 -2.074151 0.938028 9 1 0 1.718150 2.063740 -1.131496 10 1 0 0.301674 3.153489 0.606340 11 1 0 -0.796099 1.811913 2.353218 12 1 0 -0.511012 -0.666938 2.425897 13 1 0 1.826451 -2.645902 0.316941 14 1 0 0.677772 -2.670685 1.704075 15 1 0 2.908821 0.101069 -1.956866 16 1 0 2.693156 -1.526148 -1.214522 17 16 0 -1.678299 -0.169418 -0.549446 18 8 0 -1.048106 0.769184 -1.397823 19 8 0 -1.909755 -1.561424 -0.591201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348717 0.000000 3 C 1.475448 2.474240 0.000000 4 C 2.527592 2.880197 1.487540 0.000000 5 C 2.828936 2.439312 2.525642 1.474738 0.000000 6 C 2.435116 1.456271 2.876167 2.472592 1.349668 7 C 2.443505 3.678135 1.343247 2.486081 3.779979 8 C 3.782122 4.220948 2.487609 1.343551 2.442859 9 H 1.090905 2.131345 2.189425 3.499404 3.918091 10 H 2.134233 1.088031 3.473790 3.966942 3.395884 11 H 3.392477 2.183137 3.964224 3.473162 2.135977 12 H 3.919514 3.443443 3.497646 2.187782 1.090889 13 H 4.222374 4.921474 2.772601 2.140811 3.453455 14 H 4.665068 4.880317 3.488353 2.138055 2.704380 15 H 2.702261 4.044955 2.136235 3.486241 4.661734 16 H 3.454357 4.604200 2.141171 2.771547 4.221130 17 S 3.396135 3.340249 3.271317 2.969921 2.789321 18 O 2.662424 2.856806 2.938126 3.301600 3.351576 19 O 4.420305 4.530444 3.850698 3.236341 3.325001 6 7 8 9 10 6 C 0.000000 7 C 4.218369 0.000000 8 C 3.675444 2.944558 0.000000 9 H 3.438568 2.640682 4.661101 0.000000 10 H 2.184522 4.573851 5.306684 2.492796 0.000000 11 H 1.089419 5.305512 4.571480 4.304427 2.460999 12 H 2.133700 4.657803 2.637960 5.008074 4.308934 13 H 4.600430 2.702901 1.080670 4.928532 6.003468 14 H 4.045177 4.024883 1.080441 5.615838 5.938643 15 H 4.875854 1.080375 4.024827 2.439469 4.762826 16 H 4.920348 1.080371 2.703639 3.720864 5.561810 17 S 3.036746 4.164336 3.721539 4.106293 4.037059 18 O 3.208095 3.697560 4.287212 3.065775 3.394626 19 O 4.019034 4.507448 3.460396 5.157076 5.343681 11 12 13 14 15 11 H 0.000000 12 H 2.496249 0.000000 13 H 5.558444 3.718565 0.000000 14 H 4.763126 2.439106 1.801172 0.000000 15 H 5.935506 5.611925 3.726603 5.105163 0.000000 16 H 6.003859 4.925199 2.085762 3.726922 1.801506 17 S 3.623451 3.234617 4.377998 4.109229 4.805795 18 O 3.901422 4.119678 4.781872 4.942987 4.051688 19 O 4.614025 3.443757 3.995003 3.632361 5.277083 16 17 18 19 16 H 0.000000 17 S 4.625220 0.000000 18 O 4.393084 1.413457 0.000000 19 O 4.645058 1.411735 2.612434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389318 0.9757873 0.8555813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7552984561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000279 0.000093 0.000171 Rot= 1.000000 -0.000067 -0.000024 0.000068 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) = -0.705697295444E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 0.002019023 0.000534202 0.001486867 2 6 0.000856171 0.000244305 0.000614226 3 6 0.001162042 0.000325077 0.000801105 4 6 0.001000292 0.000282175 0.000747616 5 6 0.001389847 0.000365050 0.001099400 6 6 0.000503250 0.000193208 0.000391072 7 6 -0.000155272 -0.000011163 -0.000081715 8 6 0.000020287 0.000073788 -0.000139441 9 1 0.000262956 0.000047982 0.000231914 10 1 0.000057650 0.000016049 0.000044343 11 1 0.000006493 0.000007808 -0.000002612 12 1 0.000159710 0.000038790 0.000119696 13 1 -0.000053255 0.000000875 -0.000049648 14 1 -0.000020351 -0.000002723 -0.000035801 15 1 -0.000017433 -0.000009559 -0.000015412 16 1 -0.000108993 0.000002677 -0.000068814 17 16 -0.002779399 -0.001128246 -0.002948766 18 8 -0.003352385 -0.000398261 -0.002493424 19 8 -0.000950633 -0.000582035 0.000299395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352385 RMS 0.000955950 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551259 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18637 # 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 1.289331 1.496046 -0.304030 2 6 0 0.502969 2.084988 0.619584 3 6 0 1.583672 0.050626 -0.282486 4 6 0 0.922914 -0.759842 0.775429 5 6 0 0.005628 -0.051285 1.687005 6 6 0 -0.156651 1.287600 1.644608 7 6 0 2.424848 -0.479870 -1.185488 8 6 0 1.152138 -2.073787 0.937251 9 1 0 1.742586 2.069606 -1.113757 10 1 0 0.307415 3.155329 0.610837 11 1 0 -0.795352 1.813036 2.353639 12 1 0 -0.497684 -0.663892 2.436266 13 1 0 1.822679 -2.646484 0.312549 14 1 0 0.676070 -2.671172 1.701350 15 1 0 2.907650 0.100532 -1.958289 16 1 0 2.684753 -1.527909 -1.220888 17 16 0 -1.686272 -0.172565 -0.557751 18 8 0 -1.067159 0.766906 -1.412085 19 8 0 -1.915161 -1.564822 -0.589561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348437 0.000000 3 C 1.475242 2.473920 0.000000 4 C 2.527553 2.879878 1.487496 0.000000 5 C 2.829549 2.439343 2.525768 1.474597 0.000000 6 C 2.435468 1.456571 2.876199 2.472439 1.349350 7 C 2.443483 3.678369 1.343285 2.485837 3.779884 8 C 3.781971 4.221106 2.487390 1.343570 2.442771 9 H 1.090903 2.131047 2.189189 3.499524 3.919117 10 H 2.134095 1.088093 3.473620 3.966673 3.395819 11 H 3.392579 2.183241 3.964215 3.473167 2.135805 12 H 3.920201 3.443541 3.497741 2.187621 1.090872 13 H 4.221988 4.921659 2.772290 2.140853 3.453384 14 H 4.665120 4.880701 3.488199 2.138093 2.704350 15 H 2.702403 4.045489 2.136287 3.486063 4.661861 16 H 3.454292 4.604405 2.141203 2.771153 4.220660 17 S 3.420943 3.357892 3.289091 2.988330 2.813568 18 O 2.704159 2.886229 2.969168 3.328147 3.380040 19 O 4.440631 4.542080 3.865980 3.250516 3.341104 6 7 8 9 10 6 C 0.000000 7 C 4.218712 0.000000 8 C 3.675895 2.943871 0.000000 9 H 3.439072 2.640162 4.660791 0.000000 10 H 2.184593 4.574382 5.306953 2.492536 0.000000 11 H 1.089379 5.305896 4.572337 4.304625 2.460732 12 H 2.133389 4.657484 2.637567 5.009340 4.308923 13 H 4.600994 2.702024 1.080676 4.927705 6.003834 14 H 4.045804 4.024159 1.080443 5.615805 5.939128 15 H 4.876468 1.080364 4.024132 2.438823 4.763760 16 H 4.920543 1.080365 2.702676 3.720386 5.562344 17 S 3.053229 4.170107 3.729108 4.134434 4.051575 18 O 3.231643 3.714822 4.302811 3.111381 3.418513 19 O 4.027428 4.513083 3.463888 5.182949 5.353561 11 12 13 14 15 11 H 0.000000 12 H 2.496118 0.000000 13 H 5.559447 3.718189 0.000000 14 H 4.764315 2.438642 1.801135 0.000000 15 H 5.936128 5.611841 3.725582 5.104434 0.000000 16 H 6.004190 4.924349 2.084661 3.725766 1.801462 17 S 3.634906 3.258571 4.380689 4.114273 4.810427 18 O 3.917773 4.145032 4.793407 4.955068 4.067123 19 O 4.618043 3.460714 3.994401 3.631358 5.282643 16 17 18 19 16 H 0.000000 17 S 4.624129 0.000000 18 O 4.402224 1.412725 0.000000 19 O 4.643182 1.411305 2.613926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364221 0.9673659 0.8498539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2714967157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000307 0.000106 0.000194 Rot= 1.000000 -0.000067 -0.000021 0.000065 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) = -0.757884692160E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-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=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001800563 0.000464270 0.001324857 2 6 0.000871468 0.000233006 0.000623021 3 6 0.001041087 0.000286203 0.000711016 4 6 0.000892521 0.000247199 0.000658880 5 6 0.001209873 0.000317420 0.000941825 6 6 0.000534524 0.000186760 0.000395429 7 6 -0.000092975 0.000024910 -0.000040581 8 6 0.000064886 0.000083568 -0.000075023 9 1 0.000229094 0.000040401 0.000203915 10 1 0.000066158 0.000017113 0.000050051 11 1 0.000015735 0.000008591 0.000004210 12 1 0.000133463 0.000032876 0.000099731 13 1 -0.000039623 0.000002590 -0.000036924 14 1 -0.000014115 0.000000226 -0.000026972 15 1 -0.000010987 -0.000004168 -0.000009623 16 1 -0.000090869 0.000007243 -0.000057361 17 16 -0.002616490 -0.001021510 -0.002700466 18 8 -0.003121872 -0.000402410 -0.002320238 19 8 -0.000872441 -0.000524287 0.000254251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121872 RMS 0.000879155 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348802 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49145 # 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 1.303969 1.499704 -0.293198 2 6 0 0.510451 2.087018 0.624972 3 6 0 1.591813 0.053099 -0.276398 4 6 0 0.930066 -0.757545 0.780706 5 6 0 0.015405 -0.048732 1.694517 6 6 0 -0.152010 1.289112 1.648109 7 6 0 2.424537 -0.479603 -1.185954 8 6 0 1.152910 -2.073277 0.936899 9 1 0 1.765866 2.075109 -1.096701 10 1 0 0.314508 3.157346 0.616247 11 1 0 -0.793589 1.814253 2.354698 12 1 0 -0.485517 -0.661014 2.445616 13 1 0 1.819755 -2.646823 0.309024 14 1 0 0.674855 -2.671389 1.699191 15 1 0 2.906985 0.100417 -1.959250 16 1 0 2.677205 -1.529210 -1.226697 17 16 0 -1.694494 -0.175684 -0.566067 18 8 0 -1.086536 0.764418 -1.426608 19 8 0 -1.920593 -1.568185 -0.588046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348200 0.000000 3 C 1.475060 2.473588 0.000000 4 C 2.527498 2.879561 1.487454 0.000000 5 C 2.830029 2.439350 2.525854 1.474474 0.000000 6 C 2.435754 1.456818 2.876173 2.472263 1.349077 7 C 2.443428 3.678413 1.343314 2.485648 3.779772 8 C 3.781819 4.221150 2.487208 1.343580 2.442680 9 H 1.090897 2.130813 2.188999 3.499593 3.919912 10 H 2.133986 1.088150 3.473423 3.966400 3.395742 11 H 3.392645 2.183317 3.964148 3.473124 2.135655 12 H 3.920723 3.443600 3.497802 2.187492 1.090854 13 H 4.221658 4.921722 2.772049 2.140888 3.453310 14 H 4.665128 4.880923 3.488065 2.138117 2.704298 15 H 2.702479 4.045758 2.136331 3.485924 4.661920 16 H 3.454203 4.604411 2.141226 2.770853 4.220247 17 S 3.445601 3.376415 3.306972 3.006772 2.837272 18 O 2.745866 2.916954 3.000419 3.354891 3.408359 19 O 4.460569 4.554328 3.881067 3.264487 3.356624 6 7 8 9 10 6 C 0.000000 7 C 4.218869 0.000000 8 C 3.676180 2.943355 0.000000 9 H 3.439480 2.639767 4.660510 0.000000 10 H 2.184646 4.574663 5.307085 2.492361 0.000000 11 H 1.089341 5.306065 4.572954 4.304766 2.460486 12 H 2.133128 4.657212 2.637264 5.010300 4.308886 13 H 4.601368 2.701400 1.080677 4.927029 6.004042 14 H 4.046218 4.023602 1.080446 5.615742 5.939425 15 H 4.876832 1.080355 4.023606 2.438351 4.764339 16 H 4.920559 1.080359 2.701968 3.720021 5.562605 17 S 3.070417 4.176487 3.737309 4.161939 4.067314 18 O 3.256152 3.732712 4.319005 3.156414 3.444166 19 O 4.036387 4.519143 3.467996 5.207908 5.364386 11 12 13 14 15 11 H 0.000000 12 H 2.496021 0.000000 13 H 5.560175 3.717895 0.000000 14 H 4.765187 2.438283 1.801101 0.000000 15 H 5.936466 5.611746 3.724844 5.103871 0.000000 16 H 6.004294 4.923663 2.083919 3.724889 1.801421 17 S 3.647238 3.281372 4.384320 4.119921 4.815683 18 O 3.935257 4.169796 4.805779 4.967684 4.083237 19 O 4.622853 3.476422 3.994797 3.631096 5.288662 16 17 18 19 16 H 0.000000 17 S 4.623875 0.000000 18 O 4.412079 1.412068 0.000000 19 O 4.642105 1.410908 2.615315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340393 0.9588367 0.8440267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7866137600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000336 0.000118 0.000218 Rot= 1.000000 -0.000065 -0.000019 0.000063 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) = -0.805586263971E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001602288 0.000402215 0.001175938 2 6 0.000875349 0.000223233 0.000626533 3 6 0.000928609 0.000252165 0.000628914 4 6 0.000793547 0.000217426 0.000578316 5 6 0.001051330 0.000274819 0.000805265 6 6 0.000557207 0.000181718 0.000399554 7 6 -0.000036643 0.000051024 -0.000004871 8 6 0.000105900 0.000089825 -0.000020675 9 1 0.000199132 0.000034056 0.000177854 10 1 0.000072508 0.000017806 0.000054540 11 1 0.000023479 0.000009482 0.000010367 12 1 0.000110494 0.000027463 0.000082410 13 1 -0.000027439 0.000003857 -0.000026176 14 1 -0.000008080 0.000002426 -0.000019164 15 1 -0.000004909 -0.000000117 -0.000004560 16 1 -0.000074535 0.000010287 -0.000047077 17 16 -0.002465554 -0.000922918 -0.002476573 18 8 -0.002901530 -0.000403585 -0.002152804 19 8 -0.000801153 -0.000471180 0.000212207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002901530 RMS 0.000809052 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005082597 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79653 # 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 1.318170 1.503193 -0.282690 2 6 0 0.518635 2.089122 0.630838 3 6 0 1.599747 0.055473 -0.270522 4 6 0 0.937013 -0.755352 0.785768 5 6 0 0.024683 -0.046288 1.701539 6 6 0 -0.146753 1.290695 1.651959 7 6 0 2.424657 -0.479095 -1.186116 8 6 0 1.154112 -2.072631 0.936967 9 1 0 1.787940 2.080247 -1.080412 10 1 0 0.322892 3.159542 0.622553 11 1 0 -0.790802 1.815584 2.356430 12 1 0 -0.474503 -0.658322 2.453966 13 1 0 1.817713 -2.646924 0.306346 14 1 0 0.674193 -2.671355 1.697610 15 1 0 2.906875 0.100669 -1.959735 16 1 0 2.670550 -1.530096 -1.231908 17 16 0 -1.702971 -0.178769 -0.574398 18 8 0 -1.106178 0.761724 -1.441336 19 8 0 -1.926051 -1.571506 -0.586675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348000 0.000000 3 C 1.474898 2.473253 0.000000 4 C 2.527431 2.879249 1.487415 0.000000 5 C 2.830400 2.439337 2.525907 1.474366 0.000000 6 C 2.435985 1.457023 2.876103 2.472073 1.348840 7 C 2.443350 3.678313 1.343336 2.485503 3.779649 8 C 3.781665 4.221106 2.487056 1.343583 2.442590 9 H 1.090887 2.130632 2.188846 3.499617 3.920520 10 H 2.133901 1.088202 3.473209 3.966129 3.395657 11 H 3.392684 2.183372 3.964037 3.473044 2.135525 12 H 3.921111 3.443627 3.497836 2.187391 1.090834 13 H 4.221371 4.921690 2.771865 2.140916 3.453234 14 H 4.665098 4.881018 3.487949 2.138129 2.704229 15 H 2.702506 4.045826 2.136368 3.485816 4.661926 16 H 3.454097 4.604270 2.141241 2.770630 4.219883 17 S 3.470070 3.395800 3.324930 3.025230 2.860459 18 O 2.787418 2.948882 3.031769 3.381736 3.436479 19 O 4.480084 4.567168 3.895930 3.278238 3.371583 6 7 8 9 10 6 C 0.000000 7 C 4.218883 0.000000 8 C 3.676332 2.942978 0.000000 9 H 3.439808 2.639472 4.660252 0.000000 10 H 2.184682 4.574755 5.307110 2.492254 0.000000 11 H 1.089306 5.306068 4.573377 4.304862 2.460258 12 H 2.132909 4.656979 2.637033 5.011011 4.308828 13 H 4.601591 2.700982 1.080677 4.926472 6.004125 14 H 4.046464 4.023183 1.080449 5.615652 5.939572 15 H 4.877001 1.080347 4.023220 2.438022 4.764649 16 H 4.920442 1.080353 2.701471 3.719748 5.562663 17 S 3.088333 4.183505 3.746179 4.188755 4.084254 18 O 3.281582 3.751209 4.335758 3.200733 3.471514 19 O 4.045933 4.525633 3.472753 5.231903 5.376132 11 12 13 14 15 11 H 0.000000 12 H 2.495951 0.000000 13 H 5.560681 3.717669 0.000000 14 H 4.765803 2.438007 1.801069 0.000000 15 H 5.936584 5.611644 3.724335 5.103446 0.000000 16 H 6.004224 4.923111 2.083473 3.724243 1.801382 17 S 3.660498 3.303043 4.388931 4.126247 4.821611 18 O 3.953873 4.193914 4.818964 4.980836 4.100040 19 O 4.628503 3.490902 3.996221 3.631652 5.295153 16 17 18 19 16 H 0.000000 17 S 4.624510 0.000000 18 O 4.422666 1.411478 0.000000 19 O 4.641852 1.410543 2.616601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317745 0.9502173 0.8381064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3011871824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000366 0.000128 0.000242 Rot= 1.000000 -0.000064 -0.000016 0.000060 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) = -0.849232650393E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001422962 0.000347711 0.001040340 2 6 0.000867802 0.000213938 0.000623646 3 6 0.000825618 0.000222549 0.000555149 4 6 0.000704386 0.000192155 0.000506664 5 6 0.000913877 0.000237665 0.000688873 6 6 0.000571273 0.000176966 0.000402238 7 6 0.000012406 0.000068799 0.000025032 8 6 0.000141780 0.000093066 0.000023836 9 1 0.000172764 0.000028786 0.000153977 10 1 0.000076714 0.000018020 0.000057663 11 1 0.000029742 0.000010327 0.000015724 12 1 0.000090920 0.000022741 0.000067666 13 1 -0.000016920 0.000004752 -0.000017311 14 1 -0.000002512 0.000003983 -0.000012443 15 1 0.000000491 0.000002787 -0.000000319 16 1 -0.000060056 0.000012090 -0.000037996 17 16 -0.002325241 -0.000832686 -0.002275527 18 8 -0.002689377 -0.000401252 -0.001990611 19 8 -0.000736628 -0.000422396 0.000173400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689377 RMS 0.000744989 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781922 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10161 # 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 1.331907 1.506513 -0.272536 2 6 0 0.527459 2.091298 0.637155 3 6 0 1.607455 0.057750 -0.264872 4 6 0 0.943751 -0.753256 0.790617 5 6 0 0.033492 -0.043950 1.708108 6 6 0 -0.140901 1.292355 1.656169 7 6 0 2.425213 -0.478383 -1.185974 8 6 0 1.155755 -2.071858 0.937439 9 1 0 1.808785 2.085024 -1.064951 10 1 0 0.332463 3.161908 0.629704 11 1 0 -0.787007 1.817042 2.358853 12 1 0 -0.464582 -0.655822 2.461376 13 1 0 1.816550 -2.646798 0.304470 14 1 0 0.674131 -2.671094 1.696602 15 1 0 2.907334 0.101232 -1.959756 16 1 0 2.664802 -1.530615 -1.236500 17 16 0 -1.711709 -0.181812 -0.582752 18 8 0 -1.126007 0.758833 -1.456203 19 8 0 -1.931540 -1.574777 -0.585461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347830 0.000000 3 C 1.474755 2.472925 0.000000 4 C 2.527353 2.878946 1.487377 0.000000 5 C 2.830684 2.439309 2.525936 1.474272 0.000000 6 C 2.436172 1.457191 2.876004 2.471876 1.348636 7 C 2.443256 3.678115 1.343352 2.485396 3.779520 8 C 3.781509 4.220994 2.486928 1.343582 2.442502 9 H 1.090875 2.130493 2.188721 3.499607 3.920976 10 H 2.133836 1.088249 3.472991 3.965863 3.395565 11 H 3.392702 2.183410 3.963898 3.472941 2.135410 12 H 3.921395 3.443631 3.497849 2.187311 1.090814 13 H 4.221115 4.921583 2.771723 2.140939 3.453160 14 H 4.665038 4.881016 3.487845 2.138132 2.704152 15 H 2.702498 4.045752 2.136401 3.485736 4.661896 16 H 3.453981 4.604028 2.141249 2.770471 4.219560 17 S 3.494320 3.416002 3.342946 3.043708 2.883188 18 O 2.828681 2.981872 3.063104 3.408593 3.464356 19 O 4.499151 4.580564 3.910551 3.291775 3.386036 6 7 8 9 10 6 C 0.000000 7 C 4.218795 0.000000 8 C 3.676386 2.942714 0.000000 9 H 3.440072 2.639259 4.660008 0.000000 10 H 2.184704 4.574714 5.307053 2.492200 0.000000 11 H 1.089272 5.305952 4.573651 4.304925 2.460047 12 H 2.132725 4.656775 2.636860 5.011528 4.308754 13 H 4.601698 2.700725 1.080673 4.926004 6.004111 14 H 4.046583 4.022874 1.080451 5.615539 5.939606 15 H 4.877030 1.080339 4.022944 2.437810 4.764767 16 H 4.920230 1.080346 2.701143 3.719549 5.562580 17 S 3.106988 4.191176 3.755744 4.214848 4.102334 18 O 3.307860 3.770264 4.353019 3.244205 3.500416 19 O 4.056074 4.532548 3.478176 5.254911 5.388740 11 12 13 14 15 11 H 0.000000 12 H 2.495902 0.000000 13 H 5.561013 3.717498 0.000000 14 H 4.766221 2.437799 1.801039 0.000000 15 H 5.936543 5.611537 3.724003 5.103130 0.000000 16 H 6.004028 4.922661 2.083263 3.723782 1.801346 17 S 3.674715 3.323662 4.394535 4.133306 4.828231 18 O 3.973585 4.217364 4.832901 4.994504 4.117505 19 O 4.635016 3.504235 3.998673 3.633076 5.302112 16 17 18 19 16 H 0.000000 17 S 4.626068 0.000000 18 O 4.433969 1.410948 0.000000 19 O 4.642431 1.410208 2.617787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296178 0.9415270 0.8321024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8158396358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000396 0.000136 0.000266 Rot= 1.000000 -0.000062 -0.000014 0.000057 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) = -0.889208760424E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 0.001261431 0.000300320 0.000918050 2 6 0.000849469 0.000204344 0.000613811 3 6 0.000732658 0.000196866 0.000489703 4 6 0.000625507 0.000170694 0.000444165 5 6 0.000796702 0.000206018 0.000591435 6 6 0.000577075 0.000171644 0.000402621 7 6 0.000053433 0.000079880 0.000049138 8 6 0.000171464 0.000093855 0.000059091 9 1 0.000149657 0.000024431 0.000132448 10 1 0.000078873 0.000017718 0.000059362 11 1 0.000034594 0.000011003 0.000020198 12 1 0.000074719 0.000018809 0.000055394 13 1 -0.000008178 0.000005352 -0.000010188 14 1 0.000002408 0.000005009 -0.000006803 15 1 0.000005022 0.000004751 0.000003080 16 1 -0.000047466 0.000012931 -0.000030126 17 16 -0.002194444 -0.000750708 -0.002095213 18 8 -0.002484422 -0.000395267 -0.001833924 19 8 -0.000678501 -0.000377650 0.000137757 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484422 RMS 0.000686335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475736 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40670 # 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 1.345163 1.509670 -0.262754 2 6 0 0.536846 2.093537 0.643877 3 6 0 1.614932 0.059934 -0.259446 4 6 0 0.950289 -0.751248 0.795266 5 6 0 0.041885 -0.041710 1.714283 6 6 0 -0.134485 1.294092 1.660742 7 6 0 2.426194 -0.477502 -1.185537 8 6 0 1.157838 -2.070971 0.938291 9 1 0 1.828403 2.089454 -1.050353 10 1 0 0.343081 3.164422 0.637619 11 1 0 -0.782242 1.818631 2.361964 12 1 0 -0.455639 -0.653505 2.467946 13 1 0 1.816228 -2.646465 0.303331 14 1 0 0.674685 -2.670633 1.696148 15 1 0 2.908348 0.102047 -1.959339 16 1 0 2.659950 -1.530818 -1.240472 17 16 0 -1.720712 -0.184807 -0.591143 18 8 0 -1.145940 0.755757 -1.471143 19 8 0 -1.937064 -1.577990 -0.584422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347686 0.000000 3 C 1.474626 2.472611 0.000000 4 C 2.527268 2.878655 1.487341 0.000000 5 C 2.830899 2.439269 2.525948 1.474189 0.000000 6 C 2.436323 1.457330 2.875888 2.471680 1.348459 7 C 2.443155 3.677857 1.343364 2.485319 3.779391 8 C 3.781348 4.220834 2.486818 1.343578 2.442419 9 H 1.090863 2.130388 2.188620 3.499569 3.921316 10 H 2.133786 1.088291 3.472776 3.965605 3.395469 11 H 3.392707 2.183435 3.963742 3.472821 2.135310 12 H 3.921600 3.443617 3.497847 2.187247 1.090795 13 H 4.220879 4.921424 2.771612 2.140957 3.453089 14 H 4.664952 4.880942 3.487752 2.138127 2.704071 15 H 2.702470 4.045588 2.136430 3.485678 4.661842 16 H 3.453862 4.603725 2.141253 2.770360 4.219274 17 S 3.518336 3.436960 3.361018 3.062227 2.905549 18 O 2.869526 3.015747 3.094316 3.435382 3.491965 19 O 4.517758 4.594460 3.924930 3.305125 3.400065 6 7 8 9 10 6 C 0.000000 7 C 4.218640 0.000000 8 C 3.676369 2.942536 0.000000 9 H 3.440286 2.639108 4.659775 0.000000 10 H 2.184716 4.574589 5.306936 2.492185 0.000000 11 H 1.089240 5.305757 4.573813 4.304965 2.459852 12 H 2.132570 4.656595 2.636734 5.011897 4.308668 13 H 4.601721 2.700590 1.080669 4.925601 6.004025 14 H 4.046611 4.022651 1.080454 5.615405 5.939555 15 H 4.876965 1.080333 4.022754 2.437688 4.764758 16 H 4.919962 1.080340 2.700946 3.719407 5.562407 17 S 3.126379 4.199501 3.766010 4.240207 4.121460 18 O 3.334898 3.789807 4.370715 3.286719 3.530683 19 O 4.066806 4.539872 3.484265 5.276929 5.402122 11 12 13 14 15 11 H 0.000000 12 H 2.495869 0.000000 13 H 5.561214 3.717369 0.000000 14 H 4.766492 2.437644 1.801012 0.000000 15 H 5.936394 5.611428 3.723805 5.102901 0.000000 16 H 6.003752 4.922290 2.083233 3.723465 1.801311 17 S 3.689896 3.343369 4.401113 4.141131 4.835540 18 O 3.994332 4.240160 4.847506 5.008649 4.135567 19 O 4.642396 3.516568 4.002118 3.635396 5.309514 16 17 18 19 16 H 0.000000 17 S 4.628560 0.000000 18 O 4.445945 1.410470 0.000000 19 O 4.643831 1.409898 2.618879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275595 0.9327851 0.8260251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3311856012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000425 0.000144 0.000287 Rot= 1.000000 -0.000060 -0.000012 0.000054 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) = -0.925854292285E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116518 0.000259497 0.000808749 2 6 0.000821547 0.000193976 0.000597106 3 6 0.000649838 0.000174612 0.000432263 4 6 0.000556866 0.000152366 0.000390654 5 6 0.000698578 0.000179610 0.000511443 6 6 0.000575299 0.000165254 0.000400219 7 6 0.000086223 0.000085788 0.000067762 8 6 0.000194457 0.000092732 0.000085922 9 1 0.000129484 0.000020845 0.000113327 10 1 0.000079153 0.000016946 0.000059679 11 1 0.000038140 0.000011435 0.000023756 12 1 0.000061717 0.000015676 0.000045441 13 1 -0.000001226 0.000005714 -0.000004641 14 1 0.000006569 0.000005624 -0.000002190 15 1 0.000008590 0.000005975 0.000005664 16 1 -0.000036718 0.000013076 -0.000023416 17 16 -0.002072250 -0.000676633 -0.001933308 18 8 -0.002286536 -0.000385831 -0.001683529 19 8 -0.000626247 -0.000336659 0.000105100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286536 RMS 0.000632520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186956 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71180 # 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 1.357932 1.512671 -0.253354 2 6 0 0.546703 2.095828 0.650949 3 6 0 1.622182 0.062032 -0.254236 4 6 0 0.956654 -0.749318 0.799741 5 6 0 0.049938 -0.039558 1.720135 6 6 0 -0.127544 1.295905 1.665670 7 6 0 2.427578 -0.476482 -1.184822 8 6 0 1.160342 -2.069986 0.939492 9 1 0 1.846817 2.093556 -1.036628 10 1 0 0.354580 3.167056 0.646188 11 1 0 -0.776564 1.820348 2.365748 12 1 0 -0.447522 -0.651354 2.473812 13 1 0 1.816680 -2.645949 0.302846 14 1 0 0.675853 -2.670001 1.696218 15 1 0 2.909878 0.103064 -1.958526 16 1 0 2.655960 -1.530750 -1.243838 17 16 0 -1.729987 -0.187752 -0.599585 18 8 0 -1.165888 0.752513 -1.486093 19 8 0 -1.942634 -1.581139 -0.583574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347564 0.000000 3 C 1.474511 2.472315 0.000000 4 C 2.527177 2.878376 1.487307 0.000000 5 C 2.831063 2.439222 2.525947 1.474116 0.000000 6 C 2.436448 1.457444 2.875765 2.471488 1.348305 7 C 2.443053 3.677571 1.343373 2.485266 3.779266 8 C 3.781184 4.220641 2.486721 1.343571 2.442343 9 H 1.090850 2.130309 2.188536 3.499510 3.921567 10 H 2.133747 1.088330 3.472571 3.965356 3.395370 11 H 3.392703 2.183451 3.963581 3.472694 2.135221 12 H 3.921747 3.443590 3.497833 2.187195 1.090775 13 H 4.220655 4.921226 2.771521 2.140972 3.453022 14 H 4.664848 4.880818 3.487666 2.138117 2.703992 15 H 2.702432 4.045376 2.136457 3.485638 4.661774 16 H 3.453744 4.603395 2.141252 2.770287 4.219021 17 S 3.542112 3.458596 3.379156 3.080829 2.927660 18 O 2.909838 3.050314 3.125312 3.462039 3.519305 19 O 4.535906 4.608788 3.939084 3.318336 3.413779 6 7 8 9 10 6 C 0.000000 7 C 4.218449 0.000000 8 C 3.676303 2.942423 0.000000 9 H 3.440460 2.639004 4.659547 0.000000 10 H 2.184718 4.574416 5.306777 2.492196 0.000000 11 H 1.089209 5.305516 4.573894 4.304989 2.459674 12 H 2.132438 4.656435 2.636642 5.012156 4.308576 13 H 4.601685 2.700544 1.080663 4.925242 6.003886 14 H 4.046577 4.022495 1.080455 5.615254 5.939445 15 H 4.876843 1.080326 4.022627 2.437633 4.764675 16 H 4.919665 1.080334 2.700848 3.719307 5.562187 17 S 3.146496 4.208469 3.776978 4.264844 4.141509 18 O 3.362595 3.809750 4.388771 3.328184 3.562087 19 O 4.078116 4.547583 3.491011 5.297978 5.416166 11 12 13 14 15 11 H 0.000000 12 H 2.495847 0.000000 13 H 5.561321 3.717273 0.000000 14 H 4.766656 2.437531 1.800987 0.000000 15 H 5.936182 5.611319 3.723702 5.102736 0.000000 16 H 6.003431 4.921977 2.083336 3.723258 1.801278 17 S 3.706032 3.362352 4.408624 4.149739 4.843516 18 O 4.016033 4.262363 4.862670 5.023218 4.154136 19 O 4.650627 3.528097 4.006495 3.638618 5.317321 16 17 18 19 16 H 0.000000 17 S 4.631980 0.000000 18 O 4.458531 1.410036 0.000000 19 O 4.646025 1.409611 2.619886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255894 0.9240089 0.8198855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8477561850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000452 0.000149 0.000308 Rot= 1.000000 -0.000057 -0.000010 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959467835708E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000987008 0.000224557 0.000711793 2 6 0.000785559 0.000182667 0.000574164 3 6 0.000576872 0.000155310 0.000382351 4 6 0.000498024 0.000136603 0.000345629 5 6 0.000617849 0.000157910 0.000447085 6 6 0.000566941 0.000157653 0.000394938 7 6 0.000111043 0.000087860 0.000081434 8 6 0.000210766 0.000090163 0.000105325 9 1 0.000111911 0.000017894 0.000096571 10 1 0.000077794 0.000015801 0.000058734 11 1 0.000040515 0.000011592 0.000026423 12 1 0.000051625 0.000013268 0.000037625 13 1 0.000004019 0.000005885 -0.000000488 14 1 0.000009935 0.000005927 0.000001478 15 1 0.000011193 0.000006645 0.000007505 16 1 -0.000027707 0.000012740 -0.000017785 17 16 -0.001957855 -0.000609955 -0.001787536 18 8 -0.002096219 -0.000373360 -0.001540480 19 8 -0.000579274 -0.000299158 0.000075234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096219 RMS 0.000583064 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003929088 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01690 # 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 1.370216 1.515524 -0.244332 2 6 0 0.556932 2.098154 0.658308 3 6 0 1.629221 0.064052 -0.249223 4 6 0 0.962881 -0.747454 0.804076 5 6 0 0.057739 -0.037478 1.725748 6 6 0 -0.120120 1.297783 1.670942 7 6 0 2.429333 -0.475353 -1.183852 8 6 0 1.163240 -2.068917 0.941009 9 1 0 1.864067 2.097353 -1.023763 10 1 0 0.366775 3.169775 0.655287 11 1 0 -0.770037 1.822181 2.370175 12 1 0 -0.440042 -0.649339 2.479132 13 1 0 1.817814 -2.645279 0.302919 14 1 0 0.677612 -2.669223 1.696775 15 1 0 2.911865 0.104235 -1.957370 16 1 0 2.652786 -1.530454 -1.246625 17 16 0 -1.739540 -0.190642 -0.608092 18 8 0 -1.185770 0.749115 -1.501000 19 8 0 -1.948258 -1.584219 -0.582933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347460 0.000000 3 C 1.474408 2.472041 0.000000 4 C 2.527083 2.878112 1.487275 0.000000 5 C 2.831188 2.439169 2.525940 1.474051 0.000000 6 C 2.436553 1.457539 2.875643 2.471304 1.348169 7 C 2.442953 3.677279 1.343379 2.485231 3.779148 8 C 3.781018 4.220428 2.486633 1.343563 2.442272 9 H 1.090838 2.130251 2.188465 3.499437 3.921751 10 H 2.133718 1.088366 3.472380 3.965118 3.395270 11 H 3.392693 2.183459 3.963420 3.472563 2.135142 12 H 3.921851 3.443555 3.497812 2.187151 1.090755 13 H 4.220440 4.921004 2.771444 2.140983 3.452960 14 H 4.664730 4.880662 3.487586 2.138103 2.703916 15 H 2.702391 4.045145 2.136483 3.485613 4.661703 16 H 3.453630 4.603061 2.141249 2.770242 4.218797 17 S 3.565656 3.480825 3.397382 3.099571 2.949657 18 O 2.949518 3.085373 3.156015 3.488523 3.546399 19 O 4.553605 4.623475 3.953038 3.331471 3.427307 6 7 8 9 10 6 C 0.000000 7 C 4.218243 0.000000 8 C 3.676206 2.942358 0.000000 9 H 3.440603 2.638934 4.659323 0.000000 10 H 2.184714 4.574225 5.306589 2.492224 0.000000 11 H 1.089179 5.305256 4.573918 4.305002 2.459511 12 H 2.132324 4.656289 2.636577 5.012335 4.308479 13 H 4.601610 2.700559 1.080656 4.924914 6.003709 14 H 4.046502 4.022387 1.080456 5.615091 5.939294 15 H 4.876694 1.080320 4.022546 2.437626 4.764556 16 H 4.919363 1.080328 2.700821 3.719238 5.561948 17 S 3.167322 4.218063 3.788636 4.288786 4.162342 18 O 3.390850 3.829997 4.407104 3.368532 3.594379 19 O 4.089984 4.555654 3.498392 5.318094 5.430747 11 12 13 14 15 11 H 0.000000 12 H 2.495833 0.000000 13 H 5.561360 3.717202 0.000000 14 H 4.766746 2.437450 1.800963 0.000000 15 H 5.935940 5.611212 3.723665 5.102620 0.000000 16 H 6.003093 4.921708 2.083531 3.723132 1.801246 17 S 3.723100 3.380836 4.417007 4.159134 4.852120 18 O 4.038602 4.284067 4.878274 5.038154 4.173099 19 O 4.659680 3.539061 4.011718 3.642732 5.325481 16 17 18 19 16 H 0.000000 17 S 4.636307 0.000000 18 O 4.471650 1.409641 0.000000 19 O 4.648976 1.409344 2.620817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236972 0.9152135 0.8136940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3659597915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000477 0.000153 0.000326 Rot= 1.000000 -0.000055 -0.000010 0.000048 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) = -0.990313287855E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871568 0.000194769 0.000626278 2 6 0.000743300 0.000170503 0.000546021 3 6 0.000513122 0.000138515 0.000339319 4 6 0.000448201 0.000122941 0.000308331 5 6 0.000552593 0.000140216 0.000396403 6 6 0.000553167 0.000148973 0.000387013 7 6 0.000128566 0.000087198 0.000090846 8 6 0.000220808 0.000086515 0.000118377 9 1 0.000096633 0.000015457 0.000082050 10 1 0.000075061 0.000014418 0.000056715 11 1 0.000041886 0.000011488 0.000028278 12 1 0.000044074 0.000011465 0.000031733 13 1 0.000007724 0.000005898 0.000002465 14 1 0.000012531 0.000005999 0.000004310 15 1 0.000012893 0.000006909 0.000008692 16 1 -0.000020281 0.000012107 -0.000013120 17 16 -0.001850520 -0.000550030 -0.001655815 18 8 -0.001914345 -0.000358406 -0.001405889 19 8 -0.000536979 -0.000264934 0.000047992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914345 RMS 0.000537581 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706773 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.32200 # 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 1.382020 1.518239 -0.235682 2 6 0 0.567432 2.100498 0.665888 3 6 0 1.636068 0.066002 -0.244382 4 6 0 0.969014 -0.745645 0.808313 5 6 0 0.065387 -0.035456 1.731214 6 6 0 -0.112257 1.299718 1.676544 7 6 0 2.431421 -0.474139 -1.182649 8 6 0 1.166497 -2.067782 0.942806 9 1 0 1.880202 2.100869 -1.011734 10 1 0 0.379476 3.172543 0.664782 11 1 0 -0.762730 1.824118 2.375213 12 1 0 -0.432991 -0.647429 2.484082 13 1 0 1.819521 -2.644486 0.303450 14 1 0 0.679929 -2.668325 1.697778 15 1 0 2.914239 0.105520 -1.955926 16 1 0 2.650369 -1.529968 -1.248869 17 16 0 -1.749377 -0.193476 -0.616682 18 8 0 -1.205508 0.745580 -1.515821 19 8 0 -1.953947 -1.587223 -0.582515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347371 0.000000 3 C 1.474316 2.471791 0.000000 4 C 2.526988 2.877861 1.487245 0.000000 5 C 2.831284 2.439112 2.525928 1.473993 0.000000 6 C 2.436641 1.457618 2.875526 2.471130 1.348049 7 C 2.442859 3.676996 1.343385 2.485211 3.779041 8 C 3.780850 4.220204 2.486553 1.343553 2.442208 9 H 1.090826 2.130207 2.188404 3.499354 3.921887 10 H 2.133694 1.088397 3.472204 3.964890 3.395171 11 H 3.392681 2.183463 3.963267 3.472434 2.135071 12 H 3.921925 3.443513 3.497786 2.187114 1.090735 13 H 4.220231 4.920768 2.771375 2.140991 3.452902 14 H 4.664602 4.880484 3.487511 2.138087 2.703845 15 H 2.702352 4.044916 2.136507 3.485598 4.661633 16 H 3.453523 4.602739 2.141243 2.770219 4.218601 17 S 3.588979 3.503556 3.415725 3.118518 2.971692 18 O 2.988487 3.120732 3.186367 3.514811 3.573293 19 O 4.570871 4.638443 3.966825 3.344602 3.440790 6 7 8 9 10 6 C 0.000000 7 C 4.218038 0.000000 8 C 3.676091 2.942327 0.000000 9 H 3.440723 2.638886 4.659104 0.000000 10 H 2.184705 4.574032 5.306384 2.492262 0.000000 11 H 1.089151 5.304994 4.573904 4.305008 2.459361 12 H 2.132222 4.656157 2.636532 5.012458 4.308380 13 H 4.601510 2.700614 1.080649 4.924610 6.003508 14 H 4.046403 4.022317 1.080455 5.614920 5.939115 15 H 4.876537 1.080313 4.022498 2.437652 4.764426 16 H 4.919072 1.080323 2.700844 3.719189 5.561710 17 S 3.188836 4.228257 3.800967 4.312068 4.183808 18 O 3.419570 3.850450 4.425636 3.407714 3.627306 19 O 4.102390 4.564052 3.506382 5.337318 5.445731 11 12 13 14 15 11 H 0.000000 12 H 2.495822 0.000000 13 H 5.561352 3.717149 0.000000 14 H 4.766783 2.437393 1.800941 0.000000 15 H 5.935692 5.611109 3.723670 5.102539 0.000000 16 H 6.002758 4.921474 2.083784 3.723066 1.801216 17 S 3.741068 3.399071 4.426186 4.169309 4.861305 18 O 4.061950 4.305401 4.894189 5.053399 4.192336 19 O 4.669519 3.549724 4.017686 3.647715 5.333936 16 17 18 19 16 H 0.000000 17 S 4.641513 0.000000 18 O 4.485217 1.409280 0.000000 19 O 4.652638 1.409095 2.621678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218724 0.9064113 0.8074607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8860728232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000498 0.000156 0.000342 Rot= 1.000000 -0.000052 -0.000009 0.000045 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) = -0.101862706497E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 0.000768853 0.000169417 0.000551129 2 6 0.000696569 0.000157720 0.000513986 3 6 0.000457711 0.000123809 0.000302437 4 6 0.000406372 0.000110993 0.000277852 5 6 0.000500705 0.000125763 0.000357346 6 6 0.000535257 0.000139536 0.000376909 7 6 0.000139720 0.000084677 0.000096734 8 6 0.000225324 0.000082085 0.000126190 9 1 0.000083340 0.000013439 0.000069552 10 1 0.000071253 0.000012929 0.000053851 11 1 0.000042435 0.000011162 0.000029432 12 1 0.000038656 0.000010127 0.000027523 13 1 0.000010095 0.000005786 0.000004412 14 1 0.000014433 0.000005906 0.000006429 15 1 0.000013803 0.000006899 0.000009336 16 1 -0.000014245 0.000011296 -0.000009292 17 16 -0.001749512 -0.000496246 -0.001536419 18 8 -0.001741968 -0.000341600 -0.001280672 19 8 -0.000498802 -0.000233698 0.000023265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749512 RMS 0.000495769 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003519517 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62711 # 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 1.393351 1.520824 -0.227392 2 6 0 0.578103 2.102841 0.673622 3 6 0 1.642746 0.067891 -0.239688 4 6 0 0.975099 -0.743881 0.812496 5 6 0 0.072987 -0.033476 1.736629 6 6 0 -0.103993 1.301698 1.682461 7 6 0 2.433801 -0.472860 -1.181237 8 6 0 1.170073 -2.066597 0.944847 9 1 0 1.895268 2.104128 -1.000511 10 1 0 0.392494 3.175324 0.674540 11 1 0 -0.754711 1.826141 2.380828 12 1 0 -0.426155 -0.645591 2.488845 13 1 0 1.821685 -2.643601 0.304337 14 1 0 0.682764 -2.667331 1.699187 15 1 0 2.916918 0.106887 -1.954251 16 1 0 2.648650 -1.529324 -1.250604 17 16 0 -1.759505 -0.196249 -0.625369 18 8 0 -1.225033 0.741923 -1.530526 19 8 0 -1.959713 -1.590148 -0.582336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347294 0.000000 3 C 1.474233 2.471563 0.000000 4 C 2.526894 2.877624 1.487218 0.000000 5 C 2.831358 2.439053 2.525915 1.473941 0.000000 6 C 2.436718 1.457684 2.875419 2.470966 1.347941 7 C 2.442771 3.676731 1.343389 2.485203 3.778947 8 C 3.780685 4.219977 2.486479 1.343543 2.442150 9 H 1.090815 2.130174 2.188351 3.499266 3.921988 10 H 2.133675 1.088426 3.472043 3.964673 3.395072 11 H 3.392669 2.183462 3.963123 3.472307 2.135006 12 H 3.921977 3.443466 3.497757 2.187081 1.090715 13 H 4.220028 4.920526 2.771312 2.140997 3.452848 14 H 4.664470 4.880295 3.487440 2.138069 2.703779 15 H 2.702316 4.044701 2.136531 3.485593 4.661570 16 H 3.453423 4.602437 2.141235 2.770211 4.218431 17 S 3.612094 3.526699 3.434215 3.137740 2.993920 18 O 3.026678 3.156211 3.216324 3.540896 3.600055 19 O 4.587719 4.653613 3.980479 3.357804 3.454374 6 7 8 9 10 6 C 0.000000 7 C 4.217845 0.000000 8 C 3.675966 2.942318 0.000000 9 H 3.440825 2.638854 4.658891 0.000000 10 H 2.184691 4.573848 5.306169 2.492305 0.000000 11 H 1.089123 5.304744 4.573865 4.305010 2.459226 12 H 2.132131 4.656038 2.636500 5.012541 4.308281 13 H 4.601396 2.700691 1.080641 4.924325 6.003293 14 H 4.046290 4.022272 1.080454 5.614744 5.938920 15 H 4.876387 1.080305 4.022470 2.437696 4.764302 16 H 4.918800 1.080318 2.700899 3.719154 5.561486 17 S 3.211020 4.239023 3.813949 4.334724 4.205754 18 O 3.448676 3.871016 4.444298 3.445692 3.660622 19 O 4.115310 4.572743 3.514948 5.355691 5.460984 11 12 13 14 15 11 H 0.000000 12 H 2.495812 0.000000 13 H 5.561314 3.717110 0.000000 14 H 4.766787 2.437354 1.800919 0.000000 15 H 5.935453 5.611013 3.723699 5.102483 0.000000 16 H 6.002441 4.921269 2.084064 3.723040 1.801186 17 S 3.759906 3.417318 4.436079 4.180249 4.871011 18 O 4.086003 4.326516 4.910293 5.068899 4.211719 19 O 4.680107 3.560357 4.024291 3.653540 5.342622 16 17 18 19 16 H 0.000000 17 S 4.647562 0.000000 18 O 4.499148 1.408948 0.000000 19 O 4.656961 1.408861 2.622474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201045 0.8976127 0.8011947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4082642185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 -0.000010 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104462478379E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677468 0.000147778 0.000485164 2 6 0.000647121 0.000144651 0.000479443 3 6 0.000409602 0.000110854 0.000270938 4 6 0.000371399 0.000100457 0.000253179 5 6 0.000460019 0.000113824 0.000327895 6 6 0.000514504 0.000129725 0.000365261 7 6 0.000145605 0.000080968 0.000099856 8 6 0.000225236 0.000077117 0.000129831 9 1 0.000071756 0.000011762 0.000058840 10 1 0.000066664 0.000011453 0.000050374 11 1 0.000042348 0.000010667 0.000030025 12 1 0.000034966 0.000009117 0.000024739 13 1 0.000011371 0.000005568 0.000005550 14 1 0.000015733 0.000005695 0.000007956 15 1 0.000014059 0.000006707 0.000009544 16 1 -0.000009394 0.000010395 -0.000006169 17 16 -0.001654144 -0.000447941 -0.001427914 18 8 -0.001580079 -0.000323540 -0.001165508 19 8 -0.000464235 -0.000205256 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654144 RMS 0.000457386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003362177 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93222 # 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 1.404214 1.523285 -0.219453 2 6 0 0.588852 2.105166 0.681447 3 6 0 1.649276 0.069724 -0.235112 4 6 0 0.981182 -0.742154 0.816670 5 6 0 0.080641 -0.031525 1.742087 6 6 0 -0.095362 1.303711 1.688683 7 6 0 2.436433 -0.471533 -1.179637 8 6 0 1.173929 -2.065376 0.947101 9 1 0 1.909300 2.107151 -0.990065 10 1 0 0.405648 3.178085 0.684432 11 1 0 -0.746037 1.828232 2.386990 12 1 0 -0.419322 -0.643794 2.493603 13 1 0 1.824187 -2.642656 0.305478 14 1 0 0.686074 -2.666264 1.700961 15 1 0 2.919825 0.108307 -1.952399 16 1 0 2.647570 -1.528548 -1.251862 17 16 0 -1.769924 -0.198959 -0.634169 18 8 0 -1.244286 0.738157 -1.545097 19 8 0 -1.965564 -1.592987 -0.582411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347227 0.000000 3 C 1.474158 2.471357 0.000000 4 C 2.526801 2.877402 1.487192 0.000000 5 C 2.831417 2.438993 2.525902 1.473895 0.000000 6 C 2.436785 1.457739 2.875322 2.470814 1.347845 7 C 2.442689 3.676489 1.343393 2.485203 3.778867 8 C 3.780525 4.219753 2.486410 1.343533 2.442096 9 H 1.090804 2.130150 2.188304 3.499177 3.922064 10 H 2.133659 1.088451 3.471898 3.964467 3.394975 11 H 3.392656 2.183460 3.962990 3.472186 2.134945 12 H 3.922013 3.443415 3.497726 2.187051 1.090694 13 H 4.219834 4.920287 2.771252 2.141000 3.452797 14 H 4.664337 4.880103 3.487372 2.138050 2.703718 15 H 2.702285 4.044506 2.136553 3.485594 4.661518 16 H 3.453331 4.602161 2.141226 2.770215 4.218286 17 S 3.635005 3.550164 3.452878 3.157305 3.016491 18 O 3.064035 3.191646 3.245854 3.566787 3.626764 19 O 4.604160 4.668909 3.994032 3.371150 3.468200 6 7 8 9 10 6 C 0.000000 7 C 4.217670 0.000000 8 C 3.675840 2.942324 0.000000 9 H 3.440912 2.638829 4.658687 0.000000 10 H 2.184675 4.573680 5.305953 2.492350 0.000000 11 H 1.089097 5.304513 4.573810 4.305010 2.459102 12 H 2.132047 4.655932 2.636478 5.012596 4.308182 13 H 4.601276 2.700775 1.080633 4.924058 6.003073 14 H 4.046171 4.022244 1.080451 5.614570 5.938719 15 H 4.876251 1.080298 4.022456 2.437750 4.764189 16 H 4.918555 1.080313 2.700971 3.719125 5.561281 17 S 3.233854 4.250326 3.827557 4.356776 4.228031 18 O 3.478104 3.891607 4.463027 3.482429 3.694094 19 O 4.128727 4.581693 3.524056 5.373246 5.476373 11 12 13 14 15 11 H 0.000000 12 H 2.495800 0.000000 13 H 5.561257 3.717079 0.000000 14 H 4.766767 2.437328 1.800898 0.000000 15 H 5.935232 5.610926 3.723739 5.102443 0.000000 16 H 6.002149 4.921090 2.084348 3.723041 1.801158 17 S 3.779583 3.435835 4.446597 4.191938 4.881177 18 O 4.110696 4.347580 4.926465 5.084610 4.231126 19 O 4.691410 3.571232 4.031422 3.660177 5.351475 16 17 18 19 16 H 0.000000 17 S 4.654418 0.000000 18 O 4.513367 1.408641 0.000000 19 O 4.661901 1.408640 2.623211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183824 0.8888272 0.7949053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9326373167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000531 0.000157 0.000369 Rot= 1.000000 -0.000047 -0.000011 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106850649580E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596052 0.000129221 0.000427209 2 6 0.000596561 0.000131623 0.000443733 3 6 0.000367747 0.000099372 0.000244041 4 6 0.000342107 0.000091088 0.000233318 5 6 0.000428459 0.000103764 0.000306150 6 6 0.000492104 0.000119905 0.000352738 7 6 0.000147334 0.000076554 0.000100908 8 6 0.000221518 0.000071795 0.000130290 9 1 0.000061617 0.000010360 0.000049657 10 1 0.000061573 0.000010078 0.000046513 11 1 0.000041808 0.000010059 0.000030195 12 1 0.000032607 0.000008323 0.000023102 13 1 0.000011781 0.000005280 0.000006065 14 1 0.000016539 0.000005404 0.000009005 15 1 0.000013810 0.000006406 0.000009428 16 1 -0.000005521 0.000009459 -0.000003629 17 16 -0.001563742 -0.000404505 -0.001329159 18 8 -0.001429507 -0.000304791 -0.001060726 19 8 -0.000432845 -0.000179395 -0.000018839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563742 RMS 0.000422231 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231461 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23734 # 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 1.414603 1.525630 -0.211856 2 6 0 0.599588 2.107456 0.689306 3 6 0 1.655675 0.071506 -0.230629 4 6 0 0.987303 -0.740458 0.820877 5 6 0 0.088445 -0.029591 1.747679 6 6 0 -0.086394 1.305746 1.695203 7 6 0 2.439278 -0.470172 -1.177869 8 6 0 1.178023 -2.064137 0.949535 9 1 0 1.922320 2.109955 -0.980375 10 1 0 0.418770 3.180794 0.694338 11 1 0 -0.736755 1.830375 2.393680 12 1 0 -0.412291 -0.642009 2.498528 13 1 0 1.826916 -2.641681 0.306783 14 1 0 0.689816 -2.665145 1.703067 15 1 0 2.922880 0.109759 -1.950420 16 1 0 2.647081 -1.527664 -1.252672 17 16 0 -1.780631 -0.201601 -0.643093 18 8 0 -1.263218 0.734297 -1.559526 19 8 0 -1.971507 -1.595734 -0.582753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347169 0.000000 3 C 1.474091 2.471172 0.000000 4 C 2.526713 2.877195 1.487169 0.000000 5 C 2.831464 2.438932 2.525892 1.473852 0.000000 6 C 2.436846 1.457786 2.875235 2.470672 1.347756 7 C 2.442614 3.676271 1.343396 2.485211 3.778804 8 C 3.780374 4.219537 2.486345 1.343522 2.442046 9 H 1.090795 2.130132 2.188262 3.499089 3.922121 10 H 2.133645 1.088474 3.471767 3.964273 3.394881 11 H 3.392644 2.183455 3.962870 3.472070 2.134888 12 H 3.922038 3.443361 3.497696 2.187022 1.090672 13 H 4.219653 4.920057 2.771195 2.141002 3.452749 14 H 4.664208 4.879915 3.487308 2.138030 2.703660 15 H 2.702257 4.044333 2.136575 3.485601 4.661477 16 H 3.453245 4.601913 2.141215 2.770227 4.218168 17 S 3.657706 3.573860 3.471731 3.177269 3.039543 18 O 3.100507 3.226896 3.274934 3.592502 3.653508 19 O 4.620197 4.684258 4.007509 3.384705 3.482401 6 7 8 9 10 6 C 0.000000 7 C 4.217516 0.000000 8 C 3.675715 2.942336 0.000000 9 H 3.440988 2.638807 4.658495 0.000000 10 H 2.184658 4.573529 5.305742 2.492393 0.000000 11 H 1.089071 5.304306 4.573746 4.305008 2.458990 12 H 2.131968 4.655842 2.636461 5.012631 4.308083 13 H 4.601157 2.700857 1.080625 4.923812 6.002857 14 H 4.046052 4.022227 1.080447 5.614401 5.938518 15 H 4.876133 1.080289 4.022448 2.437804 4.764091 16 H 4.918339 1.080309 2.701046 3.719099 5.561097 17 S 3.257324 4.262130 3.841762 4.378230 4.250492 18 O 3.507810 3.912145 4.481772 3.517883 3.727510 19 O 4.142622 4.590868 3.533673 5.390002 5.491776 11 12 13 14 15 11 H 0.000000 12 H 2.495786 0.000000 13 H 5.561190 3.717053 0.000000 14 H 4.766733 2.437310 1.800876 0.000000 15 H 5.935036 5.610851 3.723778 5.102414 0.000000 16 H 6.001887 4.920939 2.084611 3.723055 1.801131 17 S 3.800078 3.454865 4.457651 4.204357 4.891735 18 O 4.135987 4.368763 4.942597 5.100495 4.250442 19 O 4.703402 3.582602 4.038972 3.667595 5.360433 16 17 18 19 16 H 0.000000 17 S 4.662045 0.000000 18 O 4.527810 1.408358 0.000000 19 O 4.667416 1.408432 2.623891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166955 0.8800638 0.7886018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4592767367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000543 0.000157 0.000381 Rot= 1.000000 -0.000044 -0.000013 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109046007693E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-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 0.000523312 0.000113218 0.000376164 2 6 0.000546258 0.000118924 0.000408032 3 6 0.000331106 0.000089106 0.000221011 4 6 0.000317405 0.000082689 0.000217326 5 6 0.000404101 0.000095082 0.000290393 6 6 0.000469095 0.000110376 0.000339938 7 6 0.000145960 0.000071790 0.000100495 8 6 0.000215094 0.000066300 0.000128433 9 1 0.000052701 0.000009174 0.000041772 10 1 0.000056233 0.000008856 0.000042480 11 1 0.000040977 0.000009388 0.000030069 12 1 0.000031248 0.000007665 0.000022349 13 1 0.000011531 0.000004946 0.000006122 14 1 0.000016970 0.000005061 0.000009692 15 1 0.000013192 0.000006043 0.000009085 16 1 -0.000002422 0.000008522 -0.000001550 17 16 -0.001477677 -0.000365383 -0.001239248 18 8 -0.001290812 -0.000285835 -0.000966311 19 8 -0.000404272 -0.000155922 -0.000036253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477677 RMS 0.000390117 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125466 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54245 # 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 1.424508 1.527860 -0.204601 2 6 0 0.610231 2.109695 0.697148 3 6 0 1.661952 0.073240 -0.226219 4 6 0 0.993499 -0.738789 0.825155 5 6 0 0.096486 -0.027667 1.753485 6 6 0 -0.077109 1.307790 1.702019 7 6 0 2.442301 -0.468788 -1.175946 8 6 0 1.182318 -2.062893 0.952124 9 1 0 1.934330 2.112552 -0.971431 10 1 0 0.431708 3.183427 0.704152 11 1 0 -0.726898 1.832554 2.400888 12 1 0 -0.404881 -0.640213 2.503776 13 1 0 1.829765 -2.640703 0.308166 14 1 0 0.693956 -2.663991 1.705475 15 1 0 2.926014 0.111226 -1.948353 16 1 0 2.647142 -1.526689 -1.253052 17 16 0 -1.791616 -0.204170 -0.652151 18 8 0 -1.281786 0.730357 -1.573815 19 8 0 -1.977546 -1.598381 -0.583370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 1.474030 2.471006 0.000000 4 C 2.526631 2.877003 1.487148 0.000000 5 C 2.831503 2.438873 2.525885 1.473813 0.000000 6 C 2.436900 1.457825 2.875161 2.470542 1.347676 7 C 2.442544 3.676077 1.343400 2.485223 3.778757 8 C 3.780235 4.219336 2.486284 1.343512 2.441999 9 H 1.090785 2.130118 2.188224 3.499005 3.922165 10 H 2.133632 1.088494 3.471650 3.964093 3.394790 11 H 3.392633 2.183449 3.962762 3.471960 2.134834 12 H 3.922054 3.443305 3.497668 2.186996 1.090650 13 H 4.219488 4.919843 2.771140 2.141003 3.452703 14 H 4.664087 4.879735 3.487247 2.138011 2.703605 15 H 2.702230 4.044182 2.136596 3.485612 4.661452 16 H 3.453165 4.601692 2.141204 2.770246 4.218077 17 S 3.680173 3.597700 3.490774 3.197673 3.063195 18 O 3.136046 3.261836 3.303546 3.618062 3.680376 19 O 4.635819 4.699590 4.020923 3.398522 3.497091 6 7 8 9 10 6 C 0.000000 7 C 4.217386 0.000000 8 C 3.675596 2.942348 0.000000 9 H 3.441056 2.638784 4.658319 0.000000 10 H 2.184639 4.573394 5.305543 2.492433 0.000000 11 H 1.089046 5.304125 4.573679 4.305005 2.458889 12 H 2.131892 4.655769 2.636445 5.012653 4.307986 13 H 4.601042 2.700926 1.080617 4.923590 6.002654 14 H 4.045936 4.022215 1.080442 5.614243 5.938326 15 H 4.876037 1.080281 4.022442 2.437852 4.764008 16 H 4.918156 1.080304 2.701115 3.719071 5.560933 17 S 3.281413 4.274393 3.856531 4.399070 4.273001 18 O 3.537763 3.932566 4.500492 3.552004 3.760685 19 O 4.156982 4.600237 3.543763 5.405959 5.507078 11 12 13 14 15 11 H 0.000000 12 H 2.495768 0.000000 13 H 5.561119 3.717029 0.000000 14 H 4.766692 2.437295 1.800855 0.000000 15 H 5.934866 5.610791 3.723808 5.102389 0.000000 16 H 6.001661 4.920816 2.084834 3.723073 1.801104 17 S 3.821376 3.474628 4.469150 4.217486 4.902616 18 O 4.161851 4.390236 4.958593 5.116532 4.269565 19 O 4.716062 3.594696 4.046837 3.675767 5.369435 16 17 18 19 16 H 0.000000 17 S 4.670407 0.000000 18 O 4.542424 1.408095 0.000000 19 O 4.673473 1.408235 2.624516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150332 0.8713323 0.7822943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9882916238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000553 0.000155 0.000391 Rot= 1.000000 -0.000041 -0.000016 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111066281328E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 0.000458113 0.000099328 0.000331069 2 6 0.000497318 0.000106764 0.000373294 3 6 0.000298783 0.000079877 0.000201189 4 6 0.000296269 0.000075093 0.000204340 5 6 0.000385229 0.000087394 0.000279085 6 6 0.000446338 0.000101358 0.000327388 7 6 0.000142407 0.000066909 0.000099117 8 6 0.000206816 0.000060790 0.000125006 9 1 0.000044803 0.000008160 0.000034976 10 1 0.000050841 0.000007804 0.000038434 11 1 0.000039993 0.000008694 0.000029748 12 1 0.000030613 0.000007090 0.000022228 13 1 0.000010804 0.000004601 0.000005877 14 1 0.000017117 0.000004689 0.000010101 15 1 0.000012330 0.000005652 0.000008606 16 1 0.000000061 0.000007607 0.000000160 17 16 -0.001395348 -0.000330079 -0.001157332 18 8 -0.001164272 -0.000267099 -0.000881984 19 8 -0.000378215 -0.000134635 -0.000051303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395348 RMS 0.000360854 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048907 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84756 # 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 1.433907 1.529975 -0.197688 2 6 0 0.620707 2.111871 0.704928 3 6 0 1.668112 0.074927 -0.221864 4 6 0 0.999795 -0.737146 0.829535 5 6 0 0.104838 -0.025747 1.759580 6 6 0 -0.067521 1.309835 1.709135 7 6 0 2.445472 -0.467393 -1.173880 8 6 0 1.186780 -2.061659 0.954845 9 1 0 1.945316 2.114952 -0.963232 10 1 0 0.444330 3.185961 0.713785 11 1 0 -0.716486 1.834757 2.408614 12 1 0 -0.396934 -0.638389 2.509487 13 1 0 1.832640 -2.639745 0.309556 14 1 0 0.698459 -2.662821 1.708163 15 1 0 2.929164 0.112692 -1.946235 16 1 0 2.647722 -1.525637 -1.253013 17 16 0 -1.802857 -0.206660 -0.661348 18 8 0 -1.299962 0.726351 -1.587973 19 8 0 -1.983685 -1.600921 -0.584269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 1.473976 2.470859 0.000000 4 C 2.526555 2.876827 1.487129 0.000000 5 C 2.831535 2.438815 2.525882 1.473777 0.000000 6 C 2.436949 1.457859 2.875097 2.470424 1.347602 7 C 2.442477 3.675906 1.343403 2.485240 3.778730 8 C 3.780112 4.219153 2.486227 1.343503 2.441953 9 H 1.090777 2.130107 2.188189 3.498927 3.922200 10 H 2.133620 1.088511 3.471544 3.963926 3.394703 11 H 3.392623 2.183443 3.962666 3.471858 2.134782 12 H 3.922063 3.443248 3.497644 2.186971 1.090627 13 H 4.219343 4.919650 2.771087 2.141003 3.452659 14 H 4.663979 4.879571 3.487190 2.137993 2.703552 15 H 2.702203 4.044051 2.136617 3.485626 4.661442 16 H 3.453090 4.601498 2.141193 2.770269 4.218014 17 S 3.702367 3.621596 3.509995 3.218541 3.087543 18 O 3.170605 3.296366 3.331677 3.643494 3.707455 19 O 4.651009 4.714839 4.034281 3.412637 3.512367 6 7 8 9 10 6 C 0.000000 7 C 4.217280 0.000000 8 C 3.675486 2.942357 0.000000 9 H 3.441115 2.638756 4.658163 0.000000 10 H 2.184619 4.573275 5.305361 2.492470 0.000000 11 H 1.089022 5.303973 4.573612 4.305002 2.458798 12 H 2.131819 4.655717 2.636429 5.012664 4.307891 13 H 4.600937 2.700974 1.080610 4.923397 6.002471 14 H 4.045828 4.022205 1.080435 5.614100 5.938150 15 H 4.875961 1.080272 4.022433 2.437888 4.763936 16 H 4.918005 1.080300 2.701168 3.719037 5.560790 17 S 3.306106 4.287070 3.871825 4.419255 4.295430 18 O 3.567952 3.952818 4.519160 3.584737 3.793458 19 O 4.171796 4.609767 3.554292 5.421104 5.522176 11 12 13 14 15 11 H 0.000000 12 H 2.495744 0.000000 13 H 5.561048 3.717005 0.000000 14 H 4.766646 2.437279 1.800833 0.000000 15 H 5.934726 5.610749 3.723824 5.102366 0.000000 16 H 6.001471 4.920726 2.084998 3.723087 1.801079 17 S 3.843469 3.495312 4.481004 4.231299 4.913750 18 O 4.188283 4.412160 4.974376 5.132708 4.288406 19 O 4.729378 3.607710 4.054924 3.684667 5.378429 16 17 18 19 16 H 0.000000 17 S 4.679468 0.000000 18 O 4.557176 1.407853 0.000000 19 O 4.680044 1.408049 2.625090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133854 0.8626435 0.7759936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5198458978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000559 0.000152 0.000400 Rot= 1.000000 -0.000038 -0.000019 0.000029 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) = -0.112928151583E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-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 0.000399468 0.000087199 0.000291093 2 6 0.000450569 0.000095284 0.000340238 3 6 0.000269989 0.000071545 0.000183994 4 6 0.000277869 0.000068189 0.000193656 5 6 0.000370411 0.000080449 0.000270959 6 6 0.000424414 0.000092965 0.000315400 7 6 0.000137445 0.000062074 0.000097155 8 6 0.000197349 0.000055382 0.000120575 9 1 0.000037754 0.000007271 0.000029105 10 1 0.000045567 0.000006918 0.000034517 11 1 0.000038970 0.000008005 0.000029309 12 1 0.000030474 0.000006577 0.000022505 13 1 0.000009750 0.000004276 0.000005458 14 1 0.000017066 0.000004308 0.000010303 15 1 0.000011323 0.000005249 0.000008062 16 1 0.000002071 0.000006731 0.000001580 17 16 -0.001316220 -0.000298130 -0.001082649 18 8 -0.001049851 -0.000248920 -0.000807193 19 8 -0.000354420 -0.000115374 -0.000064067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316220 RMS 0.000334235 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007345 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15267 # 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 1.442773 1.531977 -0.191126 2 6 0 0.630954 2.113971 0.712611 3 6 0 1.674151 0.076564 -0.217554 4 6 0 1.006207 -0.735530 0.834041 5 6 0 0.113562 -0.023827 1.766021 6 6 0 -0.057643 1.311871 1.716556 7 6 0 2.448763 -0.465994 -1.171677 8 6 0 1.191374 -2.060447 0.957678 9 1 0 1.955247 2.117160 -0.955788 10 1 0 0.456521 3.188379 0.723162 11 1 0 -0.705527 1.836972 2.416865 12 1 0 -0.388320 -0.636525 2.515776 13 1 0 1.835457 -2.638830 0.310892 14 1 0 0.703298 -2.661649 1.711112 15 1 0 2.932277 0.114146 -1.944089 16 1 0 2.648801 -1.524522 -1.252562 17 16 0 -1.814327 -0.209065 -0.670687 18 8 0 -1.317724 0.722294 -1.602015 19 8 0 -1.989922 -1.603342 -0.585449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347036 0.000000 3 C 1.473927 2.470727 0.000000 4 C 2.526488 2.876667 1.487111 0.000000 5 C 2.831563 2.438759 2.525883 1.473744 0.000000 6 C 2.436995 1.457887 2.875044 2.470316 1.347534 7 C 2.442413 3.675756 1.343407 2.485261 3.778722 8 C 3.780008 4.218992 2.486174 1.343495 2.441909 9 H 1.090769 2.130098 2.188158 3.498858 3.922228 10 H 2.133608 1.088527 3.471450 3.963775 3.394620 11 H 3.392614 2.183436 3.962584 3.471762 2.134731 12 H 3.922068 3.443189 3.497624 2.186947 1.090604 13 H 4.219224 4.919484 2.771036 2.141002 3.452617 14 H 4.663885 4.879424 3.487136 2.137976 2.703499 15 H 2.702174 4.043939 2.136636 3.485642 4.661449 16 H 3.453018 4.601330 2.141182 2.770295 4.217981 17 S 3.724232 3.645464 3.529361 3.239874 3.112653 18 O 3.204143 3.330406 3.359317 3.668825 3.734828 19 O 4.665738 4.729944 4.047575 3.427075 3.528303 6 7 8 9 10 6 C 0.000000 7 C 4.217198 0.000000 8 C 3.675387 2.942357 0.000000 9 H 3.441168 2.638721 4.658031 0.000000 10 H 2.184600 4.573170 5.305203 2.492502 0.000000 11 H 1.088998 5.303850 4.573547 4.304999 2.458716 12 H 2.131748 4.655687 2.636409 5.012668 4.307797 13 H 4.600843 2.700995 1.080603 4.923237 6.002316 14 H 4.045729 4.022191 1.080428 5.613977 5.937994 15 H 4.875909 1.080263 4.022419 2.437907 4.763875 16 H 4.917888 1.080296 2.701198 3.718997 5.560666 17 S 3.331383 4.300109 3.887599 4.438726 4.317660 18 O 3.598377 3.972863 4.537758 3.616019 3.825698 19 O 4.187052 4.619432 3.565225 5.435406 5.536979 11 12 13 14 15 11 H 0.000000 12 H 2.495715 0.000000 13 H 5.560982 3.716977 0.000000 14 H 4.766599 2.437260 1.800811 0.000000 15 H 5.934616 5.610728 3.723819 5.102341 0.000000 16 H 6.001321 4.920671 2.085089 3.723090 1.801056 17 S 3.866352 3.517067 4.493125 4.245770 4.925065 18 O 4.215292 4.434679 4.989881 5.149020 4.306897 19 O 4.743345 3.621804 4.063150 3.694271 5.387366 16 17 18 19 16 H 0.000000 17 S 4.689191 0.000000 18 O 4.572047 1.407629 0.000000 19 O 4.687110 1.407873 2.625613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117431 0.8540093 0.7697113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0541745932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000564 0.000149 0.000408 Rot= 1.000000 -0.000035 -0.000023 0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114647167685E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346567 0.000076560 0.000255575 2 6 0.000406569 0.000084552 0.000309345 3 6 0.000244104 0.000064006 0.000168956 4 6 0.000261528 0.000061878 0.000184682 5 6 0.000358457 0.000074072 0.000264953 6 6 0.000403713 0.000085261 0.000304137 7 6 0.000131651 0.000057383 0.000094870 8 6 0.000187216 0.000050184 0.000115571 9 1 0.000031416 0.000006466 0.000024033 10 1 0.000040522 0.000006168 0.000030818 11 1 0.000037977 0.000007336 0.000028788 12 1 0.000030666 0.000006126 0.000022983 13 1 0.000008468 0.000003998 0.000004963 14 1 0.000016887 0.000003933 0.000010354 15 1 0.000010245 0.000004842 0.000007501 16 1 0.000003722 0.000005909 0.000002776 17 16 -0.001239765 -0.000269119 -0.001014415 18 8 -0.000947253 -0.000231579 -0.000741216 19 8 -0.000332687 -0.000097975 -0.000074673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239765 RMS 0.000310036 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011682 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45778 # 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 1.451075 1.533861 -0.184922 2 6 0 0.640917 2.115986 0.720168 3 6 0 1.680060 0.078150 -0.213283 4 6 0 1.012744 -0.733943 0.838691 5 6 0 0.122701 -0.021908 1.772855 6 6 0 -0.047480 1.313891 1.724290 7 6 0 2.452152 -0.464598 -1.169342 8 6 0 1.196071 -2.059267 0.960608 9 1 0 1.964086 2.119177 -0.949113 10 1 0 0.468188 3.190667 0.732225 11 1 0 -0.694024 1.839190 2.425653 12 1 0 -0.378936 -0.634615 2.522733 13 1 0 1.838144 -2.637973 0.312125 14 1 0 0.708446 -2.660486 1.714307 15 1 0 2.935310 0.115579 -1.941937 16 1 0 2.650365 -1.523353 -1.251698 17 16 0 -1.825985 -0.211380 -0.680163 18 8 0 -1.335064 0.718199 -1.615961 19 8 0 -1.996258 -1.605637 -0.586910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347002 0.000000 3 C 1.473883 2.470611 0.000000 4 C 2.526430 2.876525 1.487095 0.000000 5 C 2.831587 2.438706 2.525890 1.473714 0.000000 6 C 2.437036 1.457912 2.875002 2.470219 1.347471 7 C 2.442351 3.675628 1.343411 2.485284 3.778736 8 C 3.779925 4.218856 2.486125 1.343487 2.441865 9 H 1.090762 2.130091 2.188129 3.498798 3.922251 10 H 2.133597 1.088541 3.471366 3.963640 3.394541 11 H 3.392607 2.183429 3.962514 3.471674 2.134682 12 H 3.922069 3.443130 3.497611 2.186925 1.090581 13 H 4.219132 4.919347 2.770987 2.141002 3.452575 14 H 4.663809 4.879299 3.487086 2.137960 2.703446 15 H 2.702143 4.043843 2.136656 3.485661 4.661475 16 H 3.452949 4.601187 2.141170 2.770323 4.217978 17 S 3.745698 3.669219 3.548825 3.261652 3.138563 18 O 3.236626 3.363898 3.386464 3.694081 3.762567 19 O 4.679973 4.744852 4.060794 3.441842 3.544950 6 7 8 9 10 6 C 0.000000 7 C 4.217143 0.000000 8 C 3.675300 2.942345 0.000000 9 H 3.441216 2.638675 4.657926 0.000000 10 H 2.184581 4.573078 5.305072 2.492529 0.000000 11 H 1.088976 5.303759 4.573487 4.304996 2.458643 12 H 2.131677 4.655683 2.636384 5.012668 4.307705 13 H 4.600763 2.700983 1.080596 4.923115 6.002192 14 H 4.045639 4.022172 1.080419 5.613878 5.937862 15 H 4.875880 1.080254 4.022396 2.437905 4.763822 16 H 4.917806 1.080292 2.701198 3.718946 5.560560 17 S 3.357221 4.313453 3.903798 4.457406 4.339585 18 O 3.629050 3.992678 4.556278 3.645794 3.857304 19 O 4.202740 4.629206 3.576528 5.448830 5.551409 11 12 13 14 15 11 H 0.000000 12 H 2.495679 0.000000 13 H 5.560923 3.716945 0.000000 14 H 4.766552 2.437234 1.800789 0.000000 15 H 5.934538 5.610730 3.723790 5.102311 0.000000 16 H 6.001211 4.920655 2.085095 3.723077 1.801033 17 S 3.890022 3.540003 4.505423 4.260863 4.936487 18 O 4.242900 4.457922 5.005063 5.165475 4.324986 19 O 4.757960 3.637099 4.071439 3.704555 5.396206 16 17 18 19 16 H 0.000000 17 S 4.699535 0.000000 18 O 4.587034 1.407422 0.000000 19 O 4.694658 1.407708 2.626087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100992 0.8454427 0.7634592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5915793221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000567 0.000145 0.000416 Rot= 1.000000 -0.000032 -0.000026 0.000023 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) = -0.116237618035E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298765 0.000067189 0.000223981 2 6 0.000365620 0.000074573 0.000280870 3 6 0.000220645 0.000057186 0.000155685 4 6 0.000246698 0.000056086 0.000176943 5 6 0.000348414 0.000068157 0.000260222 6 6 0.000384404 0.000078261 0.000293609 7 6 0.000125448 0.000052899 0.000092435 8 6 0.000176801 0.000045276 0.000110292 9 1 0.000025679 0.000005706 0.000019671 10 1 0.000035785 0.000005520 0.000027401 11 1 0.000037066 0.000006698 0.000028199 12 1 0.000031061 0.000005742 0.000023495 13 1 0.000007049 0.000003787 0.000004477 14 1 0.000016620 0.000003575 0.000010286 15 1 0.000009154 0.000004438 0.000006965 16 1 0.000005081 0.000005157 0.000003782 17 16 -0.001165524 -0.000242662 -0.000951824 18 8 -0.000855926 -0.000215264 -0.000683207 19 8 -0.000312842 -0.000082324 -0.000083280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165524 RMS 0.000288011 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067572 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.76289 # 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 1.458783 1.535626 -0.179087 2 6 0 0.650551 2.117908 0.727579 3 6 0 1.685825 0.079683 -0.209046 4 6 0 1.019406 -0.732387 0.843494 5 6 0 0.132286 -0.019990 1.780116 6 6 0 -0.037038 1.315888 1.732344 7 6 0 2.455620 -0.463214 -1.166879 8 6 0 1.200842 -2.058129 0.963620 9 1 0 1.971792 2.121006 -0.943221 10 1 0 0.479258 3.192816 0.740933 11 1 0 -0.681973 1.841404 2.434992 12 1 0 -0.368709 -0.632654 2.530425 13 1 0 1.840642 -2.637188 0.313218 14 1 0 0.713880 -2.659344 1.717738 15 1 0 2.938229 0.116983 -1.939789 16 1 0 2.652403 -1.522138 -1.250420 17 16 0 -1.837785 -0.213598 -0.689770 18 8 0 -1.351985 0.714078 -1.629835 19 8 0 -2.002689 -1.607794 -0.588644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 1.473844 2.470510 0.000000 4 C 2.526382 2.876399 1.487082 0.000000 5 C 2.831608 2.438654 2.525902 1.473687 0.000000 6 C 2.437075 1.457932 2.874971 2.470134 1.347413 7 C 2.442289 3.675518 1.343416 2.485310 3.778770 8 C 3.779866 4.218746 2.486080 1.343481 2.441821 9 H 1.090756 2.130085 2.188102 3.498748 3.922270 10 H 2.133585 1.088553 3.471291 3.963521 3.394468 11 H 3.392601 2.183422 3.962457 3.471593 2.134635 12 H 3.922068 3.443070 3.497604 2.186903 1.090558 13 H 4.219070 4.919242 2.770941 2.141002 3.452535 14 H 4.663753 4.879196 3.487039 2.137946 2.703393 15 H 2.702107 4.043764 2.136675 3.485681 4.661520 16 H 3.452883 4.601068 2.141159 2.770354 4.218007 17 S 3.766688 3.692779 3.568324 3.283837 3.165281 18 O 3.268031 3.396806 3.413120 3.719290 3.790736 19 O 4.693678 4.759515 4.073918 3.456938 3.562340 6 7 8 9 10 6 C 0.000000 7 C 4.217113 0.000000 8 C 3.675225 2.942320 0.000000 9 H 3.441259 2.638618 4.657851 0.000000 10 H 2.184563 4.572998 5.304969 2.492551 0.000000 11 H 1.088954 5.303699 4.573433 4.304994 2.458579 12 H 2.131608 4.655706 2.636352 5.012664 4.307615 13 H 4.600697 2.700935 1.080590 4.923033 6.002104 14 H 4.045561 4.022146 1.080410 5.613803 5.937759 15 H 4.875874 1.080245 4.022363 2.437880 4.763776 16 H 4.917760 1.080289 2.701163 3.718885 5.560471 17 S 3.383587 4.327039 3.920363 4.475208 4.361107 18 O 3.659988 4.012256 4.574720 3.674014 3.888205 19 O 4.218850 4.639067 3.588166 5.461335 5.565402 11 12 13 14 15 11 H 0.000000 12 H 2.495636 0.000000 13 H 5.560872 3.716907 0.000000 14 H 4.766507 2.437198 1.800766 0.000000 15 H 5.934493 5.610758 3.723734 5.102276 0.000000 16 H 6.001145 4.920679 2.085007 3.723045 1.801012 17 S 3.914470 3.564189 4.517809 4.276536 4.947943 18 O 4.271136 4.481995 5.019891 5.182086 4.342641 19 O 4.773221 3.653680 4.079731 3.715495 5.404916 16 17 18 19 16 H 0.000000 17 S 4.710455 0.000000 18 O 4.602145 1.407233 0.000000 19 O 4.702677 1.407552 2.626516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084480 0.8369571 0.7572496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1324148641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000568 0.000140 0.000424 Rot= 1.000000 -0.000030 -0.000030 0.000020 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) = -0.117712404011E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255543 0.000058918 0.000195879 2 6 0.000327859 0.000065324 0.000254915 3 6 0.000199265 0.000051037 0.000143879 4 6 0.000232982 0.000050764 0.000170072 5 6 0.000339543 0.000062652 0.000256097 6 6 0.000366479 0.000071935 0.000283685 7 6 0.000119097 0.000048654 0.000089928 8 6 0.000166344 0.000040698 0.000104930 9 1 0.000020457 0.000004953 0.000015957 10 1 0.000031393 0.000004934 0.000024296 11 1 0.000036260 0.000006091 0.000027540 12 1 0.000031569 0.000005438 0.000023915 13 1 0.000005548 0.000003661 0.000004049 14 1 0.000016301 0.000003241 0.000010122 15 1 0.000008089 0.000004035 0.000006478 16 1 0.000006208 0.000004495 0.000004638 17 16 -0.001093045 -0.000218416 -0.000894068 18 8 -0.000775151 -0.000200119 -0.000632239 19 8 -0.000294744 -0.000068297 -0.000090072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093045 RMS 0.000267908 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003182834 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06799 # 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 1.465866 1.537269 -0.173627 2 6 0 0.659821 2.119730 0.734829 3 6 0 1.691432 0.081158 -0.204844 4 6 0 1.026187 -0.730867 0.848456 5 6 0 0.142335 -0.018075 1.787822 6 6 0 -0.026323 1.317857 1.740723 7 6 0 2.459150 -0.461845 -1.164290 8 6 0 1.205661 -2.057040 0.966702 9 1 0 1.978329 2.122647 -0.938122 10 1 0 0.489675 3.194819 0.749258 11 1 0 -0.669370 1.843607 2.444892 12 1 0 -0.357590 -0.630643 2.538893 13 1 0 1.842902 -2.636485 0.314144 14 1 0 0.719577 -2.658231 1.721392 15 1 0 2.941009 0.118352 -1.937655 16 1 0 2.654908 -1.520885 -1.248727 17 16 0 -1.849669 -0.215715 -0.699494 18 8 0 -1.368503 0.709941 -1.643665 19 8 0 -2.009216 -1.609806 -0.590643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 1.473809 2.470422 0.000000 4 C 2.526343 2.876289 1.487069 0.000000 5 C 2.831627 2.438606 2.525919 1.473661 0.000000 6 C 2.437110 1.457949 2.874950 2.470058 1.347360 7 C 2.442228 3.675427 1.343421 2.485337 3.778826 8 C 3.779829 4.218663 2.486038 1.343476 2.441777 9 H 1.090751 2.130080 2.188078 3.498711 3.922287 10 H 2.133574 1.088564 3.471226 3.963419 3.394399 11 H 3.392598 2.183416 3.962413 3.471519 2.134589 12 H 3.922065 3.443010 3.497605 2.186884 1.090537 13 H 4.219040 4.919171 2.770898 2.141002 3.452495 14 H 4.663717 4.879117 3.486995 2.137933 2.703339 15 H 2.702067 4.043699 2.136694 3.485703 4.661584 16 H 3.452819 4.600972 2.141149 2.770385 4.218067 17 S 3.787118 3.716064 3.587787 3.306370 3.192786 18 O 3.298353 3.429117 3.439299 3.744481 3.819391 19 O 4.706823 4.773895 4.086930 3.472350 3.580485 6 7 8 9 10 6 C 0.000000 7 C 4.217109 0.000000 8 C 3.675163 2.942280 0.000000 9 H 3.441298 2.638548 4.657806 0.000000 10 H 2.184546 4.572929 5.304897 2.492568 0.000000 11 H 1.088934 5.303672 4.573384 4.304992 2.458522 12 H 2.131540 4.655757 2.636313 5.012659 4.307529 13 H 4.600646 2.700850 1.080585 4.922992 6.002053 14 H 4.045493 4.022112 1.080400 5.613756 5.937683 15 H 4.875893 1.080236 4.022319 2.437830 4.763736 16 H 4.917750 1.080286 2.701094 3.718811 5.560399 17 S 3.410439 4.340799 3.937224 4.492043 4.382141 18 O 3.691219 4.031601 4.593096 3.700650 3.918357 19 O 4.235368 4.648998 3.600108 5.472884 5.578908 11 12 13 14 15 11 H 0.000000 12 H 2.495587 0.000000 13 H 5.560829 3.716863 0.000000 14 H 4.766464 2.437152 1.800743 0.000000 15 H 5.934481 5.610813 3.723650 5.102234 0.000000 16 H 6.001121 4.920745 2.084823 3.722992 1.800992 17 S 3.939680 3.589654 4.530195 4.292738 4.959359 18 O 4.300033 4.506984 5.034353 5.198872 4.359851 19 O 4.789126 3.671597 4.087973 3.727065 5.413474 16 17 18 19 16 H 0.000000 17 S 4.721900 0.000000 18 O 4.617402 1.407061 0.000000 19 O 4.711161 1.407406 2.626898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067864 0.8285659 0.7510940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6770630793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000567 0.000135 0.000432 Rot= 1.000000 -0.000027 -0.000035 0.000016 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) = -0.119082951431E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216514 0.000051608 0.000170934 2 6 0.000293241 0.000056746 0.000231427 3 6 0.000179680 0.000045508 0.000133281 4 6 0.000220076 0.000045882 0.000163800 5 6 0.000331269 0.000057489 0.000252060 6 6 0.000349836 0.000066263 0.000274178 7 6 0.000112783 0.000044669 0.000087404 8 6 0.000155990 0.000036484 0.000099584 9 1 0.000015689 0.000004179 0.000012851 10 1 0.000027361 0.000004380 0.000021514 11 1 0.000035556 0.000005518 0.000026786 12 1 0.000032126 0.000005227 0.000024147 13 1 0.000004011 0.000003623 0.000003716 14 1 0.000015946 0.000002939 0.000009876 15 1 0.000007068 0.000003632 0.000006048 16 1 0.000007131 0.000003941 0.000005353 17 16 -0.001021976 -0.000196069 -0.000840312 18 8 -0.000704045 -0.000186202 -0.000587401 19 8 -0.000278256 -0.000055816 -0.000095246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021976 RMS 0.000249470 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003363723 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37309 # 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 1.472303 1.538788 -0.168546 2 6 0 0.668701 2.121449 0.741910 3 6 0 1.696867 0.082574 -0.200677 4 6 0 1.033077 -0.729386 0.853574 5 6 0 0.152851 -0.016167 1.795981 6 6 0 -0.015342 1.319792 1.749427 7 6 0 2.462727 -0.460495 -1.161577 8 6 0 1.210503 -2.056005 0.969846 9 1 0 1.983669 2.124101 -0.933820 10 1 0 0.499403 3.196670 0.757186 11 1 0 -0.656216 1.845797 2.455356 12 1 0 -0.345551 -0.628583 2.548156 13 1 0 1.844882 -2.635870 0.314885 14 1 0 0.725513 -2.657153 1.725258 15 1 0 2.943631 0.119684 -1.935538 16 1 0 2.657870 -1.519597 -1.246622 17 16 0 -1.861578 -0.217728 -0.709317 18 8 0 -1.384645 0.705798 -1.657482 19 8 0 -2.015840 -1.611664 -0.592897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346923 0.000000 3 C 1.473777 2.470346 0.000000 4 C 2.526314 2.876195 1.487058 0.000000 5 C 2.831644 2.438560 2.525941 1.473638 0.000000 6 C 2.437144 1.457964 2.874939 2.469993 1.347310 7 C 2.442167 3.675354 1.343426 2.485365 3.778903 8 C 3.779816 4.218605 2.486000 1.343472 2.441734 9 H 1.090748 2.130075 2.188055 3.498684 3.922302 10 H 2.133562 1.088575 3.471169 3.963334 3.394336 11 H 3.392596 2.183411 3.962381 3.471452 2.134544 12 H 3.922061 3.442951 3.497613 2.186866 1.090516 13 H 4.219039 4.919130 2.770858 2.141004 3.452457 14 H 4.663701 4.879061 3.486955 2.137923 2.703284 15 H 2.702022 4.043649 2.136712 3.485726 4.661667 16 H 3.452758 4.600899 2.141140 2.770417 4.218158 17 S 3.806907 3.739000 3.607135 3.329181 3.221035 18 O 3.327605 3.460835 3.465025 3.769686 3.848575 19 O 4.719382 4.787964 4.099813 3.488063 3.599384 6 7 8 9 10 6 C 0.000000 7 C 4.217131 0.000000 8 C 3.675112 2.942224 0.000000 9 H 3.441333 2.638466 4.657791 0.000000 10 H 2.184531 4.572871 5.304855 2.492579 0.000000 11 H 1.088915 5.303677 4.573340 4.304992 2.458473 12 H 2.131472 4.655835 2.636266 5.012653 4.307445 13 H 4.600610 2.700728 1.080581 4.922992 6.002039 14 H 4.045435 4.022068 1.080389 5.613736 5.937637 15 H 4.875936 1.080228 4.022264 2.437756 4.763702 16 H 4.917775 1.080283 2.700988 3.718727 5.560342 17 S 3.437728 4.354663 3.954305 4.507825 4.402610 18 O 3.722769 4.050732 4.611420 3.725696 3.947747 19 O 4.252282 4.658986 3.612324 5.483452 5.591891 11 12 13 14 15 11 H 0.000000 12 H 2.495532 0.000000 13 H 5.560796 3.716813 0.000000 14 H 4.766422 2.437096 1.800719 0.000000 15 H 5.934502 5.610894 3.723538 5.102185 0.000000 16 H 6.001140 4.920852 2.084543 3.722916 1.800974 17 S 3.965625 3.616388 4.542494 4.309407 4.970664 18 O 4.329624 4.532954 5.048447 5.215854 4.376621 19 O 4.805669 3.690870 4.096125 3.739238 5.421863 16 17 18 19 16 H 0.000000 17 S 4.733811 0.000000 18 O 4.632830 1.406905 0.000000 19 O 4.720105 1.407270 2.627238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051137 0.8202819 0.7450031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2259051668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000565 0.000130 0.000439 Rot= 1.000000 -0.000024 -0.000039 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120359181959E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181339 0.000045141 0.000148849 2 6 0.000261643 0.000048788 0.000210275 3 6 0.000161703 0.000040564 0.000123692 4 6 0.000207755 0.000041402 0.000157905 5 6 0.000323171 0.000052651 0.000247732 6 6 0.000334266 0.000061186 0.000264857 7 6 0.000106581 0.000040950 0.000084856 8 6 0.000145828 0.000032639 0.000094312 9 1 0.000011329 0.000003362 0.000010318 10 1 0.000023691 0.000003830 0.000019054 11 1 0.000034941 0.000004975 0.000025920 12 1 0.000032677 0.000005112 0.000024125 13 1 0.000002464 0.000003677 0.000003495 14 1 0.000015564 0.000002669 0.000009550 15 1 0.000006106 0.000003228 0.000005680 16 1 0.000007877 0.000003510 0.000005949 17 16 -0.000951995 -0.000175362 -0.000789806 18 8 -0.000641674 -0.000173523 -0.000547776 19 8 -0.000263265 -0.000044799 -0.000098990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951995 RMS 0.000232451 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003632296 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67820 # 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 1.478078 1.540183 -0.163842 2 6 0 0.677173 2.123062 0.748818 3 6 0 1.702116 0.083929 -0.196548 4 6 0 1.040060 -0.727946 0.858845 5 6 0 0.163830 -0.014269 1.804589 6 6 0 -0.004104 1.321692 1.758452 7 6 0 2.466340 -0.459167 -1.158744 8 6 0 1.215342 -2.055028 0.973040 9 1 0 1.987799 2.125369 -0.930306 10 1 0 0.508418 3.198369 0.764714 11 1 0 -0.642512 1.847970 2.466380 12 1 0 -0.332588 -0.626478 2.558214 13 1 0 1.846551 -2.635348 0.315430 14 1 0 0.731662 -2.656115 1.729324 15 1 0 2.946083 0.120976 -1.933440 16 1 0 2.661277 -1.518279 -1.244110 17 16 0 -1.873444 -0.219632 -0.719217 18 8 0 -1.400447 0.701653 -1.671317 19 8 0 -2.022565 -1.613362 -0.595393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346903 0.000000 3 C 1.473749 2.470281 0.000000 4 C 2.526294 2.876116 1.487049 0.000000 5 C 2.831659 2.438516 2.525968 1.473616 0.000000 6 C 2.437175 1.457976 2.874939 2.469937 1.347265 7 C 2.442107 3.675298 1.343432 2.485394 3.778998 8 C 3.779824 4.218571 2.485965 1.343470 2.441690 9 H 1.090745 2.130071 2.188035 3.498669 3.922316 10 H 2.133551 1.088584 3.471120 3.963263 3.394278 11 H 3.392596 2.183407 3.962362 3.471392 2.134500 12 H 3.922056 3.442892 3.497630 2.186850 1.090496 13 H 4.219067 4.919120 2.770821 2.141007 3.452419 14 H 4.663703 4.879026 3.486919 2.137914 2.703229 15 H 2.701973 4.043613 2.136731 3.485750 4.661768 16 H 3.452698 4.600847 2.141132 2.770450 4.218276 17 S 3.825976 3.761515 3.626288 3.352188 3.249962 18 O 3.355819 3.491985 3.490333 3.794937 3.878328 19 O 4.731341 4.801703 4.112556 3.504060 3.619024 6 7 8 9 10 6 C 0.000000 7 C 4.217177 0.000000 8 C 3.675073 2.942154 0.000000 9 H 3.441365 2.638373 4.657804 0.000000 10 H 2.184516 4.572823 5.304840 2.492587 0.000000 11 H 1.088896 5.303712 4.573301 4.304993 2.458431 12 H 2.131405 4.655939 2.636214 5.012647 4.307364 13 H 4.600587 2.700572 1.080577 4.923031 6.002059 14 H 4.045386 4.022017 1.080378 5.613742 5.937616 15 H 4.876001 1.080219 4.022199 2.437659 4.763674 16 H 4.917832 1.080281 2.700848 3.718631 5.560301 17 S 3.465394 4.368556 3.971525 4.522476 4.422449 18 O 3.754669 4.069677 4.629715 3.749170 3.976381 19 O 4.269580 4.669025 3.624788 5.493023 5.604331 11 12 13 14 15 11 H 0.000000 12 H 2.495472 0.000000 13 H 5.560770 3.716758 0.000000 14 H 4.766381 2.437030 1.800696 0.000000 15 H 5.934555 5.611001 3.723400 5.102130 0.000000 16 H 6.001199 4.920997 2.084175 3.722821 1.800957 17 S 3.992267 3.644353 4.554617 4.326474 4.981786 18 O 4.359936 4.559954 5.062186 5.233053 4.392974 19 O 4.822844 3.711495 4.104158 3.751987 5.430079 16 17 18 19 16 H 0.000000 17 S 4.746124 0.000000 18 O 4.648463 1.406765 0.000000 19 O 4.729509 1.407144 2.627535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034312 0.8121163 0.7389862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7792943695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000562 0.000125 0.000445 Rot= 1.000000 -0.000022 -0.000043 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121549555198E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149745 0.000039416 0.000129373 2 6 0.000232879 0.000041385 0.000191285 3 6 0.000145179 0.000036165 0.000114954 4 6 0.000195866 0.000037292 0.000152216 5 6 0.000314923 0.000048109 0.000242852 6 6 0.000319556 0.000056669 0.000255493 7 6 0.000100532 0.000037503 0.000082270 8 6 0.000135883 0.000029164 0.000089117 9 1 0.000007339 0.000002486 0.000008322 10 1 0.000020362 0.000003265 0.000016895 11 1 0.000034395 0.000004458 0.000024920 12 1 0.000033186 0.000005094 0.000023813 13 1 0.000000936 0.000003819 0.000003399 14 1 0.000015160 0.000002433 0.000009157 15 1 0.000005212 0.000002827 0.000005375 16 1 0.000008456 0.000003207 0.000006432 17 16 -0.000882868 -0.000156047 -0.000741898 18 8 -0.000587081 -0.000162076 -0.000512489 19 8 -0.000249658 -0.000035170 -0.000101486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882868 RMS 0.000216630 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004030071 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98330 # 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 1.483184 1.541452 -0.159510 2 6 0 0.685228 2.124568 0.755553 3 6 0 1.707169 0.085221 -0.192458 4 6 0 1.047121 -0.726551 0.864261 5 6 0 0.175260 -0.012383 1.813634 6 6 0 0.007381 1.323553 1.767790 7 6 0 2.469976 -0.457861 -1.155792 8 6 0 1.220157 -2.054112 0.976275 9 1 0 1.990716 2.126454 -0.927564 10 1 0 0.516712 3.199915 0.771847 11 1 0 -0.628267 1.850124 2.477954 12 1 0 -0.318710 -0.624331 2.569051 13 1 0 1.847884 -2.634919 0.315773 14 1 0 0.737997 -2.655120 1.733576 15 1 0 2.948358 0.122229 -1.931359 16 1 0 2.665117 -1.516931 -1.241199 17 16 0 -1.885200 -0.221427 -0.729169 18 8 0 -1.415956 0.697509 -1.685203 19 8 0 -2.029399 -1.614897 -0.598120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346885 0.000000 3 C 1.473725 2.470227 0.000000 4 C 2.526281 2.876050 1.487041 0.000000 5 C 2.831672 2.438475 2.526000 1.473596 0.000000 6 C 2.437204 1.457986 2.874947 2.469889 1.347223 7 C 2.442047 3.675256 1.343439 2.485423 3.779109 8 C 3.779851 4.218558 2.485933 1.343468 2.441646 9 H 1.090744 2.130067 2.188016 3.498663 3.922329 10 H 2.133540 1.088593 3.471079 3.963207 3.394226 11 H 3.392598 2.183404 3.962353 3.471338 2.134458 12 H 3.922051 3.442834 3.497653 2.186836 1.090478 13 H 4.219120 4.919135 2.770787 2.141011 3.452383 14 H 4.663722 4.879009 3.486885 2.137907 2.703172 15 H 2.701922 4.043590 2.136749 3.485774 4.661884 16 H 3.452640 4.600814 2.141125 2.770482 4.218419 17 S 3.844251 3.783542 3.645162 3.375304 3.279488 18 O 3.383045 3.522607 3.515265 3.820269 3.908679 19 O 4.742696 4.815104 4.125155 3.520326 3.639386 6 7 8 9 10 6 C 0.000000 7 C 4.217244 0.000000 8 C 3.675044 2.942070 0.000000 9 H 3.441395 2.638270 4.657843 0.000000 10 H 2.184503 4.572785 5.304849 2.492589 0.000000 11 H 1.088879 5.303775 4.573267 4.304995 2.458396 12 H 2.131339 4.656065 2.636156 5.012642 4.307288 13 H 4.600577 2.700386 1.080574 4.923105 6.002108 14 H 4.045345 4.021958 1.080367 5.613771 5.937619 15 H 4.876088 1.080211 4.022123 2.437541 4.763652 16 H 4.917919 1.080279 2.700679 3.718527 5.560273 17 S 3.493369 4.382405 3.988799 4.535927 4.441600 18 O 3.786949 4.088474 4.648008 3.771116 4.004290 19 O 4.287248 4.679114 3.637478 5.501597 5.616218 11 12 13 14 15 11 H 0.000000 12 H 2.495406 0.000000 13 H 5.560752 3.716699 0.000000 14 H 4.766341 2.436956 1.800672 0.000000 15 H 5.934637 5.611129 3.723239 5.102069 0.000000 16 H 6.001295 4.921175 2.083730 3.722708 1.800941 17 S 4.019557 3.673483 4.566482 4.343862 4.992659 18 O 4.390997 4.588015 5.075591 5.250494 4.408943 19 O 4.840638 3.733451 4.112052 3.765283 5.438124 16 17 18 19 16 H 0.000000 17 S 4.758770 0.000000 18 O 4.664337 1.406640 0.000000 19 O 4.739370 1.407027 2.627790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017425 0.8040791 0.7330511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3375391198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000557 0.000119 0.000452 Rot= 1.000000 -0.000020 -0.000047 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122661179307E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 0.000121477 0.000034345 0.000112270 2 6 0.000206732 0.000034495 0.000174238 3 6 0.000129984 0.000032275 0.000106917 4 6 0.000184295 0.000033531 0.000146630 5 6 0.000306316 0.000043835 0.000237234 6 6 0.000305487 0.000052660 0.000245909 7 6 0.000094644 0.000034323 0.000079631 8 6 0.000126172 0.000026043 0.000083999 9 1 0.000003700 0.000001548 0.000006828 10 1 0.000017359 0.000002677 0.000015018 11 1 0.000033890 0.000003962 0.000023772 12 1 0.000033621 0.000005171 0.000023196 13 1 -0.000000558 0.000004041 0.000003421 14 1 0.000014729 0.000002230 0.000008696 15 1 0.000004387 0.000002427 0.000005126 16 1 0.000008884 0.000003040 0.000006812 17 16 -0.000814512 -0.000137916 -0.000696034 18 8 -0.000539299 -0.000151803 -0.000480763 19 8 -0.000237308 -0.000026884 -0.000102903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814512 RMS 0.000201817 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004657452 at pt 25 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28840 # 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 1.487620 1.542598 -0.155537 2 6 0 0.692860 2.125965 0.762120 3 6 0 1.712017 0.086451 -0.188407 4 6 0 1.054245 -0.725201 0.869811 5 6 0 0.187124 -0.010511 1.823097 6 6 0 0.019101 1.325375 1.777429 7 6 0 2.473628 -0.456578 -1.152727 8 6 0 1.224926 -2.053257 0.979544 9 1 0 1.992430 2.127358 -0.925567 10 1 0 0.524283 3.201309 0.778597 11 1 0 -0.613495 1.852259 2.490058 12 1 0 -0.303935 -0.622145 2.580638 13 1 0 1.848859 -2.634583 0.315915 14 1 0 0.744491 -2.654171 1.737998 15 1 0 2.950454 0.123443 -1.929293 16 1 0 2.669374 -1.515553 -1.237901 17 16 0 -1.896776 -0.223112 -0.739146 18 8 0 -1.431223 0.693365 -1.699174 19 8 0 -2.036355 -1.616266 -0.601069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346869 0.000000 3 C 1.473702 2.470182 0.000000 4 C 2.526276 2.875995 1.487034 0.000000 5 C 2.831684 2.438436 2.526034 1.473578 0.000000 6 C 2.437231 1.457995 2.874963 2.469849 1.347185 7 C 2.441988 3.675228 1.343445 2.485452 3.779233 8 C 3.779894 4.218562 2.485905 1.343468 2.441603 9 H 1.090744 2.130064 2.187999 3.498667 3.922342 10 H 2.133529 1.088602 3.471044 3.963163 3.394178 11 H 3.392602 2.183403 3.962355 3.471290 2.134418 12 H 3.922046 3.442778 3.497683 2.186825 1.090461 13 H 4.219194 4.919172 2.770756 2.141016 3.452349 14 H 4.663754 4.879007 3.486855 2.137901 2.703117 15 H 2.701868 4.043579 2.136768 3.485798 4.662012 16 H 3.452585 4.600799 2.141119 2.770514 4.218581 17 S 3.861667 3.805020 3.663677 3.398435 3.309521 18 O 3.409349 3.552751 3.539875 3.845721 3.939655 19 O 4.753454 4.828166 4.137611 3.536848 3.660449 6 7 8 9 10 6 C 0.000000 7 C 4.217330 0.000000 8 C 3.675023 2.941976 0.000000 9 H 3.441423 2.638158 4.657903 0.000000 10 H 2.184492 4.572755 5.304879 2.492589 0.000000 11 H 1.088864 5.303861 4.573237 4.304999 2.458368 12 H 2.131274 4.656210 2.636096 5.012638 4.307215 13 H 4.600576 2.700176 1.080572 4.923207 6.002183 14 H 4.045310 4.021894 1.080356 5.613819 5.937642 15 H 4.876193 1.080204 4.022040 2.437407 4.763636 16 H 4.918032 1.080278 2.700485 3.718415 5.560258 17 S 3.521583 4.396134 4.006039 4.548120 4.460015 18 O 3.819639 4.107169 4.666326 3.791597 4.031518 19 O 4.305276 4.689260 3.650377 5.509186 5.627555 11 12 13 14 15 11 H 0.000000 12 H 2.495337 0.000000 13 H 5.560740 3.716638 0.000000 14 H 4.766302 2.436877 1.800649 0.000000 15 H 5.934745 5.611277 3.723060 5.102004 0.000000 16 H 6.001422 4.921381 2.083222 3.722581 1.800927 17 S 4.047436 3.703692 4.578005 4.361489 5.003218 18 O 4.422825 4.617157 5.088689 5.268196 4.424574 19 O 4.859039 3.756703 4.119796 3.779099 5.446010 16 17 18 19 16 H 0.000000 17 S 4.771676 0.000000 18 O 4.680490 1.406530 0.000000 19 O 4.749693 1.406920 2.628006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000530 0.7961784 0.7272040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9008974372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000552 0.000113 0.000458 Rot= 1.000000 -0.000017 -0.000051 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123699978157E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-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 0.000096311 0.000029860 0.000097331 2 6 0.000182984 0.000028069 0.000158924 3 6 0.000116010 0.000028854 0.000099481 4 6 0.000172981 0.000030092 0.000141057 5 6 0.000297215 0.000039816 0.000230801 6 6 0.000291873 0.000049107 0.000235972 7 6 0.000088926 0.000031403 0.000076922 8 6 0.000116687 0.000023262 0.000078943 9 1 0.000000389 0.000000550 0.000005792 10 1 0.000014653 0.000002061 0.000013397 11 1 0.000033404 0.000003489 0.000022469 12 1 0.000033959 0.000005331 0.000022275 13 1 -0.000002005 0.000004336 0.000003554 14 1 0.000014276 0.000002058 0.000008175 15 1 0.000003631 0.000002032 0.000004927 16 1 0.000009165 0.000003001 0.000007094 17 16 -0.000746925 -0.000120831 -0.000651841 18 8 -0.000497434 -0.000142634 -0.000451883 19 8 -0.000226102 -0.000019858 -0.000103389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746925 RMS 0.000187859 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005548911 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59351 # 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 1.491392 1.543622 -0.151910 2 6 0 0.700069 2.127256 0.768524 3 6 0 1.716654 0.087620 -0.184397 4 6 0 1.061414 -0.723898 0.875486 5 6 0 0.199402 -0.008654 1.832954 6 6 0 0.031042 1.327156 1.787353 7 6 0 2.477287 -0.455314 -1.149552 8 6 0 1.229627 -2.052464 0.982837 9 1 0 1.992961 2.128085 -0.924281 10 1 0 0.531140 3.202553 0.784981 11 1 0 -0.598210 1.854374 2.502669 12 1 0 -0.288293 -0.619923 2.592939 13 1 0 1.849460 -2.634337 0.315856 14 1 0 0.751113 -2.653270 1.742575 15 1 0 2.952369 0.124624 -1.927238 16 1 0 2.674028 -1.514144 -1.234232 17 16 0 -1.908104 -0.224688 -0.749119 18 8 0 -1.446306 0.689221 -1.713261 19 8 0 -2.043450 -1.617468 -0.604230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 1.473683 2.470145 0.000000 4 C 2.526276 2.875950 1.487028 0.000000 5 C 2.831694 2.438399 2.526070 1.473562 0.000000 6 C 2.437257 1.458002 2.874985 2.469816 1.347150 7 C 2.441930 3.675212 1.343452 2.485480 3.779366 8 C 3.779948 4.218580 2.485878 1.343469 2.441561 9 H 1.090745 2.130061 2.187983 3.498678 3.922354 10 H 2.133518 1.088610 3.471015 3.963130 3.394134 11 H 3.392608 2.183403 3.962365 3.471248 2.134380 12 H 3.922041 3.442723 3.497717 2.186816 1.090446 13 H 4.219285 4.919225 2.770729 2.141023 3.452317 14 H 4.663796 4.879017 3.486828 2.137898 2.703062 15 H 2.701814 4.043578 2.136786 3.485823 4.662150 16 H 3.452533 4.600798 2.141114 2.770546 4.218757 17 S 3.878164 3.825892 3.681755 3.421489 3.339963 18 O 3.434806 3.582476 3.564221 3.871327 3.971275 19 O 4.763632 4.840900 4.149936 3.553618 3.682191 6 7 8 9 10 6 C 0.000000 7 C 4.217431 0.000000 8 C 3.675008 2.941875 0.000000 9 H 3.441450 2.638042 4.657979 0.000000 10 H 2.184482 4.572734 5.304925 2.492585 0.000000 11 H 1.088849 5.303966 4.573211 4.305005 2.458346 12 H 2.131211 4.656368 2.636035 5.012634 4.307146 13 H 4.600584 2.699950 1.080571 4.923332 6.002277 14 H 4.045281 4.021826 1.080345 5.613881 5.937679 15 H 4.876313 1.080198 4.021951 2.437261 4.763626 16 H 4.918165 1.080278 2.700274 3.718300 5.560254 17 S 3.549958 4.409670 4.023157 4.559006 4.477650 18 O 3.852768 4.125810 4.684698 3.810693 4.058121 19 O 4.323656 4.699472 3.663473 5.515815 5.638353 11 12 13 14 15 11 H 0.000000 12 H 2.495265 0.000000 13 H 5.560734 3.716578 0.000000 14 H 4.766264 2.436797 1.800625 0.000000 15 H 5.934873 5.611438 3.722868 5.101936 0.000000 16 H 6.001574 4.921607 2.082671 3.722444 1.800914 17 S 4.075837 3.734883 4.589103 4.379268 5.013400 18 O 4.455437 4.647388 5.101512 5.286180 4.439921 19 O 4.878035 3.781211 4.127387 3.793410 5.453755 16 17 18 19 16 H 0.000000 17 S 4.784764 0.000000 18 O 4.696961 1.406434 0.000000 19 O 4.760481 1.406822 2.628183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983694 0.7884208 0.7214498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4695775320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000546 0.000108 0.000464 Rot= 1.000000 -0.000015 -0.000054 0.000002 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) = -0.124670895972E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074010 0.000025886 0.000084332 2 6 0.000161419 0.000022077 0.000145147 3 6 0.000103177 0.000025865 0.000092564 4 6 0.000161882 0.000026938 0.000135451 5 6 0.000287570 0.000036036 0.000223538 6 6 0.000278573 0.000045974 0.000225599 7 6 0.000083358 0.000028732 0.000074128 8 6 0.000107432 0.000020810 0.000073935 9 1 -0.000002599 -0.000000499 0.000005173 10 1 0.000012226 0.000001420 0.000012006 11 1 0.000032915 0.000003037 0.000021016 12 1 0.000034191 0.000005568 0.000021069 13 1 -0.000003394 0.000004696 0.000003792 14 1 0.000013794 0.000001912 0.000007595 15 1 0.000002942 0.000001645 0.000004768 16 1 0.000009316 0.000003084 0.000007288 17 16 -0.000680257 -0.000104653 -0.000609116 18 8 -0.000460649 -0.000134521 -0.000425207 19 8 -0.000215907 -0.000014006 -0.000103080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680257 RMS 0.000174646 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006743618 at pt 51 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 11.89861 # 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 1.494509 1.544526 -0.148612 2 6 0 0.706859 2.128441 0.774772 3 6 0 1.721077 0.088729 -0.180427 4 6 0 1.068613 -0.722641 0.881273 5 6 0 0.212070 -0.006813 1.843181 6 6 0 0.043191 1.328898 1.797545 7 6 0 2.480944 -0.454067 -1.146271 8 6 0 1.234239 -2.051731 0.986145 9 1 0 1.992337 2.128636 -0.923668 10 1 0 0.537293 3.203649 0.791018 11 1 0 -0.582432 1.856471 2.515755 12 1 0 -0.271813 -0.617667 2.605910 13 1 0 1.849670 -2.634179 0.315600 14 1 0 0.757834 -2.652416 1.747287 15 1 0 2.954107 0.125774 -1.925191 16 1 0 2.679062 -1.512700 -1.230209 17 16 0 -1.919116 -0.226154 -0.759060 18 8 0 -1.461263 0.685070 -1.727494 19 8 0 -2.050702 -1.618506 -0.607595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346843 0.000000 3 C 1.473665 2.470114 0.000000 4 C 2.526281 2.875913 1.487023 0.000000 5 C 2.831703 2.438365 2.526107 1.473547 0.000000 6 C 2.437282 1.458008 2.875012 2.469789 1.347119 7 C 2.441875 3.675205 1.343459 2.485508 3.779504 8 C 3.780010 4.218607 2.485855 1.343470 2.441522 9 H 1.090747 2.130059 2.187969 3.498694 3.922365 10 H 2.133508 1.088618 3.470991 3.963105 3.394095 11 H 3.392616 2.183406 3.962381 3.471210 2.134343 12 H 3.922036 3.442670 3.497754 2.186809 1.090432 13 H 4.219385 4.919289 2.770706 2.141031 3.452287 14 H 4.663844 4.879034 3.486803 2.137895 2.703011 15 H 2.701761 4.043587 2.136805 3.485848 4.662292 16 H 3.452484 4.600808 2.141110 2.770577 4.218941 17 S 3.893686 3.846103 3.699321 3.444374 3.370715 18 O 3.459498 3.611843 3.588360 3.897125 4.003557 19 O 4.773255 4.853318 4.162145 3.570634 3.704591 6 7 8 9 10 6 C 0.000000 7 C 4.217542 0.000000 8 C 3.674999 2.941769 0.000000 9 H 3.441475 2.637925 4.658065 0.000000 10 H 2.184473 4.572719 5.304982 2.492580 0.000000 11 H 1.088836 5.304083 4.573188 4.305013 2.458330 12 H 2.131150 4.656534 2.635976 5.012633 4.307081 13 H 4.600599 2.699716 1.080570 4.923469 6.002382 14 H 4.045257 4.021757 1.080334 5.613952 5.937726 15 H 4.876443 1.080192 4.021859 2.437110 4.763622 16 H 4.918312 1.080278 2.700054 3.718184 5.560259 17 S 3.578417 4.422941 4.040064 4.568545 4.494467 18 O 3.886361 4.144448 4.703153 3.828495 4.084161 19 O 4.342382 4.709768 3.676755 5.521517 5.648629 11 12 13 14 15 11 H 0.000000 12 H 2.495190 0.000000 13 H 5.560732 3.716521 0.000000 14 H 4.766227 2.436721 1.800602 0.000000 15 H 5.935017 5.611608 3.722669 5.101867 0.000000 16 H 6.001742 4.921845 2.082098 3.722305 1.800902 17 S 4.104689 3.766950 4.599698 4.397111 5.023148 18 O 4.488841 4.678708 5.114090 5.304462 4.455040 19 O 4.897612 3.806933 4.134825 3.808191 5.461381 16 17 18 19 16 H 0.000000 17 S 4.797960 0.000000 18 O 4.713785 1.406352 0.000000 19 O 4.771741 1.406734 2.628322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966994 0.7808116 0.7157923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0437545821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000539 0.000103 0.000469 Rot= 1.000000 -0.000014 -0.000058 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) = -0.125578117105E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-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 0.000054358 0.000022374 0.000073088 2 6 0.000141846 0.000016492 0.000132732 3 6 0.000091400 0.000023263 0.000086091 4 6 0.000151000 0.000024054 0.000129810 5 6 0.000277394 0.000032480 0.000215480 6 6 0.000265496 0.000043215 0.000214781 7 6 0.000077946 0.000026300 0.000071251 8 6 0.000098404 0.000018666 0.000068968 9 1 -0.000005282 -0.000001588 0.000004909 10 1 0.000010053 0.000000758 0.000010818 11 1 0.000032409 0.000002606 0.000019426 12 1 0.000034310 0.000005870 0.000019601 13 1 -0.000004722 0.000005112 0.000004121 14 1 0.000013285 0.000001792 0.000006970 15 1 0.000002318 0.000001268 0.000004646 16 1 0.000009343 0.000003276 0.000007398 17 16 -0.000614772 -0.000089293 -0.000567792 18 8 -0.000428190 -0.000127403 -0.000400195 19 8 -0.000206596 -0.000009242 -0.000102102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614772 RMS 0.000162108 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 20 Maximum DWI gradient std dev = 0.008277624 at pt 34 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.20372 # 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 1.496985 1.545311 -0.145623 2 6 0 0.713234 2.129521 0.780872 3 6 0 1.725284 0.089781 -0.176497 4 6 0 1.075826 -0.721430 0.887161 5 6 0 0.225109 -0.004988 1.853749 6 6 0 0.055534 1.330602 1.807985 7 6 0 2.484594 -0.452833 -1.142890 8 6 0 1.238740 -2.051058 0.989458 9 1 0 1.990589 2.129016 -0.923685 10 1 0 0.542755 3.204600 0.796729 11 1 0 -0.566182 1.858553 2.529286 12 1 0 -0.254530 -0.615378 2.619509 13 1 0 1.849473 -2.634105 0.315150 14 1 0 0.764623 -2.651610 1.752117 15 1 0 2.955669 0.126899 -1.923147 16 1 0 2.684455 -1.511217 -1.225848 17 16 0 -1.929746 -0.227514 -0.768939 18 8 0 -1.476148 0.680908 -1.741899 19 8 0 -2.058135 -1.619382 -0.611159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346833 0.000000 3 C 1.473649 2.470089 0.000000 4 C 2.526289 2.875881 1.487020 0.000000 5 C 2.831711 2.438332 2.526144 1.473533 0.000000 6 C 2.437307 1.458014 2.875042 2.469766 1.347089 7 C 2.441822 3.675205 1.343465 2.485534 3.779641 8 C 3.780075 4.218638 2.485833 1.343472 2.441485 9 H 1.090751 2.130058 2.187957 3.498714 3.922376 10 H 2.133499 1.088627 3.470971 3.963086 3.394060 11 H 3.392626 2.183411 3.962402 3.471177 2.134309 12 H 3.922032 3.442619 3.497793 2.186806 1.090420 13 H 4.219489 4.919357 2.770685 2.141041 3.452261 14 H 4.663895 4.879054 3.486781 2.137894 2.702963 15 H 2.701712 4.043603 2.136823 3.485873 4.662435 16 H 3.452439 4.600827 2.141107 2.770607 4.219126 17 S 3.908185 3.865601 3.716302 3.466999 3.401678 18 O 3.483505 3.640913 3.612351 3.923146 4.036510 19 O 4.782352 4.865441 4.174258 3.587895 3.727632 6 7 8 9 10 6 C 0.000000 7 C 4.217658 0.000000 8 C 3.674994 2.941663 0.000000 9 H 3.441500 2.637810 4.658155 0.000000 10 H 2.184466 4.572710 5.305042 2.492574 0.000000 11 H 1.088824 5.304207 4.573168 4.305024 2.458320 12 H 2.131091 4.656701 2.635924 5.012632 4.307020 13 H 4.600617 2.699483 1.080570 4.923612 6.002492 14 H 4.045236 4.021689 1.080323 5.614026 5.937776 15 H 4.876580 1.080187 4.021767 2.436961 4.763624 16 H 4.918465 1.080278 2.699834 3.718070 5.560271 17 S 3.606882 4.435877 4.056670 4.576702 4.510430 18 O 3.920437 4.163131 4.721712 3.845095 4.109698 19 O 4.361451 4.720166 3.690217 5.526330 5.658408 11 12 13 14 15 11 H 0.000000 12 H 2.495115 0.000000 13 H 5.560734 3.716471 0.000000 14 H 4.766193 2.436653 1.800578 0.000000 15 H 5.935168 5.611780 3.722471 5.101800 0.000000 16 H 6.001918 4.922086 2.081526 3.722167 1.800891 17 S 4.133917 3.799785 4.609710 4.414928 5.032403 18 O 4.523042 4.711113 5.126452 5.323051 4.469986 19 O 4.917758 3.833827 4.142114 3.823418 5.468916 16 17 18 19 16 H 0.000000 17 S 4.811185 0.000000 18 O 4.730997 1.406283 0.000000 19 O 4.783482 1.406654 2.628425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950515 0.7733552 0.7102345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6235881984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000532 0.000098 0.000473 Rot= 1.000000 -0.000012 -0.000061 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126425278946E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.97D-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 0.000037131 0.000019271 0.000063398 2 6 0.000124098 0.000011291 0.000121515 3 6 0.000080615 0.000021014 0.000080012 4 6 0.000140340 0.000021408 0.000124133 5 6 0.000266757 0.000029147 0.000206734 6 6 0.000252607 0.000040805 0.000203549 7 6 0.000072687 0.000024092 0.000068297 8 6 0.000089612 0.000016819 0.000064044 9 1 -0.000007675 -0.000002705 0.000004977 10 1 0.000008108 0.000000078 0.000009808 11 1 0.000031878 0.000002193 0.000017710 12 1 0.000034318 0.000006230 0.000017899 13 1 -0.000005986 0.000005580 0.000004530 14 1 0.000012755 0.000001693 0.000006306 15 1 0.000001756 0.000000900 0.000004551 16 1 0.000009259 0.000003565 0.000007435 17 16 -0.000550829 -0.000074709 -0.000527981 18 8 -0.000399393 -0.000121227 -0.000376364 19 8 -0.000198038 -0.000005445 -0.000100554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550829 RMS 0.000150213 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010181293 at pt 51 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 12.50883 # 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 1.498832 1.545981 -0.142925 2 6 0 0.719199 2.130500 0.786829 3 6 0 1.729272 0.090778 -0.172606 4 6 0 1.083038 -0.720263 0.893139 5 6 0 0.238496 -0.003177 1.864633 6 6 0 0.068056 1.332268 1.818652 7 6 0 2.488230 -0.451608 -1.139413 8 6 0 1.243109 -2.050441 0.992768 9 1 0 1.987749 2.129226 -0.924291 10 1 0 0.547541 3.205408 0.802131 11 1 0 -0.549481 1.860621 2.543226 12 1 0 -0.236474 -0.613055 2.633689 13 1 0 1.848852 -2.634112 0.314508 14 1 0 0.771446 -2.650850 1.757045 15 1 0 2.957061 0.128005 -1.921103 16 1 0 2.690187 -1.509688 -1.221169 17 16 0 -1.939930 -0.228768 -0.778730 18 8 0 -1.491014 0.676728 -1.756495 19 8 0 -2.065771 -1.620101 -0.614917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346823 0.000000 3 C 1.473635 2.470067 0.000000 4 C 2.526297 2.875853 1.487017 0.000000 5 C 2.831718 2.438302 2.526180 1.473521 0.000000 6 C 2.437330 1.458019 2.875073 2.469747 1.347063 7 C 2.441774 3.675209 1.343471 2.485560 3.779773 8 C 3.780138 4.218668 2.485813 1.343473 2.441451 9 H 1.090755 2.130059 2.187947 3.498734 3.922388 10 H 2.133490 1.088635 3.470954 3.963071 3.394029 11 H 3.392638 2.183418 3.962424 3.471147 2.134277 12 H 3.922029 3.442571 3.497832 2.186805 1.090410 13 H 4.219590 4.919424 2.770668 2.141052 3.452239 14 H 4.663944 4.879073 3.486761 2.137893 2.702921 15 H 2.701667 4.043625 2.136842 3.485897 4.662574 16 H 3.452398 4.600850 2.141106 2.770635 4.219306 17 S 3.921616 3.884340 3.732632 3.489277 3.432754 18 O 3.506906 3.669740 3.636246 3.949417 4.070140 19 O 4.790955 4.877290 4.186298 3.605404 3.751300 6 7 8 9 10 6 C 0.000000 7 C 4.217773 0.000000 8 C 3.674991 2.941561 0.000000 9 H 3.441525 2.637701 4.658242 0.000000 10 H 2.184461 4.572705 5.305101 2.492568 0.000000 11 H 1.088813 5.304330 4.573150 4.305038 2.458316 12 H 2.131034 4.656863 2.635880 5.012633 4.306964 13 H 4.600636 2.699261 1.080571 4.923749 6.002597 14 H 4.045217 4.021626 1.080314 5.614097 5.937823 15 H 4.876717 1.080182 4.021679 2.436819 4.763632 16 H 4.918618 1.080280 2.699623 3.717964 5.560288 17 S 3.635277 4.448410 4.072890 4.583447 4.525505 18 O 3.955010 4.181903 4.740393 3.860584 4.134791 19 O 4.380863 4.730686 3.703853 5.530297 5.667712 11 12 13 14 15 11 H 0.000000 12 H 2.495041 0.000000 13 H 5.560738 3.716430 0.000000 14 H 4.766161 2.436598 1.800555 0.000000 15 H 5.935320 5.611948 3.722281 5.101737 0.000000 16 H 6.002091 4.922319 2.080980 3.722039 1.800880 17 S 4.163447 3.833281 4.619060 4.432628 5.041113 18 O 4.558035 4.744589 5.138621 5.341953 4.484814 19 O 4.938464 3.861852 4.149255 3.839068 5.476389 16 17 18 19 16 H 0.000000 17 S 4.824364 0.000000 18 O 4.748624 1.406227 0.000000 19 O 4.795713 1.406584 2.628492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934349 0.7660554 0.7047790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2092446900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000523 0.000093 0.000477 Rot= 1.000000 -0.000011 -0.000063 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127215658575E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022126 0.000016531 0.000055087 2 6 0.000108014 0.000006451 0.000111372 3 6 0.000070750 0.000019087 0.000074293 4 6 0.000129938 0.000018986 0.000118462 5 6 0.000255763 0.000026022 0.000197409 6 6 0.000239918 0.000038717 0.000191980 7 6 0.000067591 0.000022083 0.000065281 8 6 0.000081075 0.000015256 0.000059175 9 1 -0.000009795 -0.000003838 0.000005320 10 1 0.000006377 -0.000000612 0.000008959 11 1 0.000031322 0.000001801 0.000015891 12 1 0.000034228 0.000006640 0.000015996 13 1 -0.000007188 0.000006094 0.000005011 14 1 0.000012200 0.000001612 0.000005609 15 1 0.000001250 0.000000549 0.000004477 16 1 0.000009079 0.000003939 0.000007408 17 16 -0.000488890 -0.000060897 -0.000489888 18 8 -0.000373664 -0.000115947 -0.000353311 19 8 -0.000190094 -0.000002473 -0.000098530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489888 RMS 0.000138955 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.012492576 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81393 # 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 1.500066 1.546538 -0.140501 2 6 0 0.724759 2.131379 0.792651 3 6 0 1.733041 0.091722 -0.168755 4 6 0 1.090236 -0.719139 0.899195 5 6 0 0.252211 -0.001378 1.875804 6 6 0 0.080743 1.333902 1.829525 7 6 0 2.491845 -0.450387 -1.135845 8 6 0 1.247323 -2.049878 0.996063 9 1 0 1.983851 2.129268 -0.925442 10 1 0 0.551664 3.206075 0.807245 11 1 0 -0.532350 1.862680 2.557539 12 1 0 -0.217677 -0.610696 2.648405 13 1 0 1.847789 -2.634194 0.313677 14 1 0 0.778269 -2.650135 1.762051 15 1 0 2.958284 0.129098 -1.919055 16 1 0 2.696238 -1.508109 -1.216190 17 16 0 -1.949611 -0.229921 -0.788408 18 8 0 -1.505907 0.672527 -1.771293 19 8 0 -2.073632 -1.620668 -0.618864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 1.473623 2.470048 0.000000 4 C 2.526305 2.875827 1.487014 0.000000 5 C 2.831725 2.438273 2.526212 1.473510 0.000000 6 C 2.437353 1.458025 2.875104 2.469730 1.347039 7 C 2.441730 3.675215 1.343476 2.485583 3.779894 8 C 3.780193 4.218692 2.485794 1.343475 2.441423 9 H 1.090760 2.130061 2.187939 3.498753 3.922399 10 H 2.133483 1.088644 3.470940 3.963057 3.394001 11 H 3.392650 2.183427 3.962445 3.471121 2.134247 12 H 3.922027 3.442526 3.497868 2.186808 1.090402 13 H 4.219681 4.919481 2.770654 2.141064 3.452221 14 H 4.663985 4.879086 3.486744 2.137894 2.702886 15 H 2.701628 4.043651 2.136860 3.485921 4.662705 16 H 3.452362 4.600874 2.141104 2.770663 4.219471 17 S 3.933937 3.902274 3.748246 3.511126 3.463853 18 O 3.529766 3.698368 3.660088 3.975952 4.104442 19 O 4.799098 4.888888 4.198289 3.623164 3.775582 6 7 8 9 10 6 C 0.000000 7 C 4.217881 0.000000 8 C 3.674987 2.941468 0.000000 9 H 3.441551 2.637603 4.658317 0.000000 10 H 2.184458 4.572703 5.305152 2.492564 0.000000 11 H 1.088804 5.304444 4.573134 4.305055 2.458317 12 H 2.130981 4.657012 2.635850 5.012636 4.306913 13 H 4.600655 2.699061 1.080572 4.923871 6.002690 14 H 4.045200 4.021571 1.080305 5.614156 5.937862 15 H 4.876848 1.080179 4.021596 2.436692 4.763646 16 H 4.918762 1.080281 2.699431 3.717868 5.560307 17 S 3.663530 4.460476 4.088638 4.588755 4.539664 18 O 3.990083 4.200803 4.759204 3.875044 4.159486 19 O 4.400616 4.741350 3.717654 5.533460 5.676567 11 12 13 14 15 11 H 0.000000 12 H 2.494969 0.000000 13 H 5.560742 3.716402 0.000000 14 H 4.766133 2.436564 1.800532 0.000000 15 H 5.935464 5.612105 3.722106 5.101681 0.000000 16 H 6.002252 4.922534 2.080486 3.721928 1.800871 17 S 4.193206 3.867333 4.627673 4.450124 5.049227 18 O 4.593808 4.779114 5.150609 5.361162 4.499572 19 O 4.959718 3.890971 4.156249 3.855113 5.483827 16 17 18 19 16 H 0.000000 17 S 4.837424 0.000000 18 O 4.766690 1.406182 0.000000 19 O 4.808443 1.406522 2.628526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918590 0.7589157 0.6994280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8009192244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000514 0.000089 0.000481 Rot= 1.000000 -0.000010 -0.000066 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127952320574E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009131 0.000014122 0.000047992 2 6 0.000093467 0.000001955 0.000102205 3 6 0.000061760 0.000017446 0.000068896 4 6 0.000119826 0.000016751 0.000112828 5 6 0.000244544 0.000023111 0.000187654 6 6 0.000227470 0.000036925 0.000180167 7 6 0.000062663 0.000020265 0.000062230 8 6 0.000072821 0.000013970 0.000054378 9 1 -0.000011658 -0.000004979 0.000005897 10 1 0.000004841 -0.000001310 0.000008248 11 1 0.000030745 0.000001431 0.000013991 12 1 0.000034051 0.000007098 0.000013926 13 1 -0.000008330 0.000006653 0.000005558 14 1 0.000011634 0.000001548 0.000004894 15 1 0.000000797 0.000000210 0.000004421 16 1 0.000008812 0.000004383 0.000007324 17 16 -0.000429439 -0.000047910 -0.000453785 18 8 -0.000350490 -0.000111508 -0.000330712 19 8 -0.000182645 -0.000000160 -0.000096111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453785 RMS 0.000128348 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015249749 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11903 # 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 1.500698 1.546983 -0.138332 2 6 0 0.729919 2.132160 0.798341 3 6 0 1.736589 0.092617 -0.164944 4 6 0 1.097404 -0.718056 0.905318 5 6 0 0.266236 0.000413 1.887238 6 6 0 0.093582 1.335504 1.840582 7 6 0 2.495433 -0.449165 -1.132192 8 6 0 1.251357 -2.049367 0.999333 9 1 0 1.978927 2.129143 -0.927101 10 1 0 0.555137 3.206603 0.812086 11 1 0 -0.514810 1.864736 2.572190 12 1 0 -0.198168 -0.608298 2.663614 13 1 0 1.846262 -2.634347 0.312656 14 1 0 0.785059 -2.649464 1.767115 15 1 0 2.959344 0.130182 -1.917001 16 1 0 2.702588 -1.506473 -1.210928 17 16 0 -1.958734 -0.230977 -0.797952 18 8 0 -1.520862 0.668299 -1.786297 19 8 0 -2.081740 -1.621090 -0.622998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 1.473612 2.470029 0.000000 4 C 2.526312 2.875799 1.487013 0.000000 5 C 2.831733 2.438246 2.526240 1.473500 0.000000 6 C 2.437377 1.458030 2.875131 2.469714 1.347017 7 C 2.441692 3.675220 1.343481 2.485605 3.779999 8 C 3.780236 4.218704 2.485776 1.343477 2.441401 9 H 1.090765 2.130066 2.187933 3.498769 3.922410 10 H 2.133477 1.088653 3.470926 3.963041 3.393976 11 H 3.392665 2.183439 3.962462 3.471096 2.134220 12 H 3.922026 3.442485 3.497900 2.186815 1.090395 13 H 4.219754 4.919523 2.770643 2.141077 3.452209 14 H 4.664015 4.879087 3.486727 2.137894 2.702860 15 H 2.701598 4.043679 2.136877 3.485945 4.662821 16 H 3.452332 4.600896 2.141104 2.770689 4.219615 17 S 3.945112 3.919365 3.763087 3.532470 3.494892 18 O 3.552140 3.726829 3.683908 4.002759 4.139401 19 O 4.806813 4.900257 4.210254 3.641177 3.800466 6 7 8 9 10 6 C 0.000000 7 C 4.217976 0.000000 8 C 3.674983 2.941389 0.000000 9 H 3.441578 2.637521 4.658374 0.000000 10 H 2.184456 4.572703 5.305187 2.492563 0.000000 11 H 1.088796 5.304540 4.573120 4.305075 2.458324 12 H 2.130931 4.657140 2.635836 5.012640 4.306866 13 H 4.600670 2.698894 1.080573 4.923966 6.002761 14 H 4.045183 4.021526 1.080296 5.614197 5.937884 15 H 4.876969 1.080177 4.021524 2.436589 4.763664 16 H 4.918889 1.080283 2.699270 3.717788 5.560326 17 S 3.691575 4.472015 4.103835 4.592605 4.552881 18 O 4.025648 4.219858 4.778142 3.888548 4.183820 19 O 4.420713 4.752178 3.731610 5.535860 5.684999 11 12 13 14 15 11 H 0.000000 12 H 2.494899 0.000000 13 H 5.560747 3.716392 0.000000 14 H 4.766110 2.436555 1.800508 0.000000 15 H 5.935593 5.612243 3.721955 5.101633 0.000000 16 H 6.002390 4.922721 2.080073 3.721839 1.800862 17 S 4.223125 3.901846 4.635475 4.467330 5.056698 18 O 4.630336 4.814658 5.162422 5.380665 4.514299 19 O 4.981514 3.921149 4.163092 3.871527 5.491259 16 17 18 19 16 H 0.000000 17 S 4.850295 0.000000 18 O 4.785208 1.406149 0.000000 19 O 4.821679 1.406468 2.628527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903334 0.7519394 0.6941839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3988459995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000504 0.000085 0.000484 Rot= 1.000000 -0.000009 -0.000068 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128638220081E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002045 0.000012002 0.000041962 2 6 0.000080348 -0.000002213 0.000093919 3 6 0.000053580 0.000016065 0.000063814 4 6 0.000110062 0.000014698 0.000107290 5 6 0.000233243 0.000020404 0.000177610 6 6 0.000215331 0.000035412 0.000168234 7 6 0.000057919 0.000018614 0.000059160 8 6 0.000064876 0.000012949 0.000049677 9 1 -0.000013286 -0.000006118 0.000006667 10 1 0.000003479 -0.000002010 0.000007661 11 1 0.000030152 0.000001083 0.000012032 12 1 0.000033802 0.000007595 0.000011714 13 1 -0.000009417 0.000007254 0.000006163 14 1 0.000011058 0.000001498 0.000004168 15 1 0.000000393 -0.000000116 0.000004378 16 1 0.000008474 0.000004888 0.000007196 17 16 -0.000372995 -0.000035838 -0.000419955 18 8 -0.000329414 -0.000107836 -0.000308322 19 8 -0.000175562 0.000001671 -0.000093370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419955 RMS 0.000118418 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018498584 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42414 # 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 1.500743 1.547318 -0.136406 2 6 0 0.734682 2.132846 0.803904 3 6 0 1.739915 0.093465 -0.161174 4 6 0 1.104528 -0.717010 0.911495 5 6 0 0.280553 0.002199 1.898907 6 6 0 0.106560 1.337081 1.851803 7 6 0 2.498987 -0.447938 -1.128460 8 6 0 1.255188 -2.048904 1.002567 9 1 0 1.973006 2.128851 -0.929229 10 1 0 0.557970 3.206995 0.816670 11 1 0 -0.496879 1.866795 2.587143 12 1 0 -0.177971 -0.605857 2.679274 13 1 0 1.844247 -2.634567 0.311446 14 1 0 0.791779 -2.648833 1.772217 15 1 0 2.960241 0.131264 -1.914940 16 1 0 2.709217 -1.504773 -1.205402 17 16 0 -1.967253 -0.231943 -0.807344 18 8 0 -1.535905 0.664045 -1.801496 19 8 0 -2.090112 -1.621374 -0.627311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 1.473603 2.470009 0.000000 4 C 2.526314 2.875768 1.487012 0.000000 5 C 2.831741 2.438221 2.526262 1.473492 0.000000 6 C 2.437400 1.458037 2.875153 2.469698 1.346997 7 C 2.441661 3.675221 1.343484 2.485625 3.780083 8 C 3.780260 4.218700 2.485759 1.343478 2.441385 9 H 1.090771 2.130073 2.187930 3.498778 3.922423 10 H 2.133472 1.088663 3.470914 3.963021 3.393953 11 H 3.392680 2.183453 3.962473 3.471073 2.134195 12 H 3.922027 3.442447 3.497925 2.186824 1.090389 13 H 4.219803 4.919541 2.770635 2.141091 3.452204 14 H 4.664028 4.879072 3.486712 2.137895 2.702845 15 H 2.701579 4.043706 2.136894 3.485968 4.662919 16 H 3.452307 4.600910 2.141103 2.770713 4.219729 17 S 3.955114 3.935582 3.777105 3.553244 3.525798 18 O 3.574064 3.755137 3.707724 4.029829 4.174991 19 O 4.814130 4.911416 4.222211 3.659444 3.825941 6 7 8 9 10 6 C 0.000000 7 C 4.218052 0.000000 8 C 3.674974 2.941327 0.000000 9 H 3.441607 2.637459 4.658405 0.000000 10 H 2.184457 4.572703 5.305200 2.492566 0.000000 11 H 1.088789 5.304612 4.573108 4.305099 2.458337 12 H 2.130885 4.657239 2.635844 5.012646 4.306825 13 H 4.600679 2.698770 1.080575 4.924024 6.002801 14 H 4.045166 4.021496 1.080289 5.614212 5.937884 15 H 4.877073 1.080176 4.021465 2.436517 4.763688 16 H 4.918989 1.080286 2.699149 3.717728 5.560342 17 S 3.719355 4.482976 4.118404 4.594981 4.565137 18 O 4.061683 4.239085 4.797193 3.901149 4.207815 19 O 4.441152 4.763186 3.745707 5.537533 5.693029 11 12 13 14 15 11 H 0.000000 12 H 2.494834 0.000000 13 H 5.560750 3.716402 0.000000 14 H 4.766093 2.436579 1.800485 0.000000 15 H 5.935697 5.612354 3.721835 5.101597 0.000000 16 H 6.002493 4.922866 2.079768 3.721782 1.800853 17 S 4.253146 3.936731 4.642395 4.484167 5.063486 18 O 4.667584 4.851179 5.174051 5.400436 4.529024 19 O 5.003842 3.952350 4.169774 3.888278 5.498709 16 17 18 19 16 H 0.000000 17 S 4.862913 0.000000 18 O 4.804182 1.406127 0.000000 19 O 4.835427 1.406423 2.628497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888682 0.7451298 0.6890487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0033074311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 -0.000070 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129276259549E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-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 -0.000011590 0.000010140 0.000036851 2 6 0.000068550 -0.000006077 0.000086459 3 6 0.000046162 0.000014920 0.000059020 4 6 0.000100676 0.000012800 0.000101895 5 6 0.000221986 0.000017893 0.000167413 6 6 0.000203589 0.000034168 0.000156296 7 6 0.000053377 0.000017115 0.000056112 8 6 0.000057282 0.000012188 0.000045103 9 1 -0.000014700 -0.000007252 0.000007602 10 1 0.000002282 -0.000002713 0.000007186 11 1 0.000029557 0.000000759 0.000010032 12 1 0.000033503 0.000008129 0.000009392 13 1 -0.000010450 0.000007899 0.000006826 14 1 0.000010482 0.000001461 0.000003440 15 1 0.000000034 -0.000000426 0.000004345 16 1 0.000008077 0.000005442 0.000007029 17 16 -0.000320050 -0.000024822 -0.000388645 18 8 -0.000310032 -0.000104841 -0.000285981 19 8 -0.000168736 0.000003217 -0.000090375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388645 RMS 0.000109186 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022281805 at pt 101 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72924 # 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 1.500213 1.547545 -0.134706 2 6 0 0.739054 2.133440 0.809341 3 6 0 1.743018 0.094270 -0.157447 4 6 0 1.111596 -0.715999 0.917716 5 6 0 0.295148 0.003986 1.910789 6 6 0 0.119668 1.338636 1.863165 7 6 0 2.502501 -0.446700 -1.124655 8 6 0 1.258789 -2.048485 1.005754 9 1 0 1.966116 2.128391 -0.931793 10 1 0 0.560176 3.207253 0.821009 11 1 0 -0.478572 1.868864 2.602364 12 1 0 -0.157110 -0.603365 2.695343 13 1 0 1.841722 -2.634850 0.310044 14 1 0 0.798396 -2.648239 1.777340 15 1 0 2.960979 0.132347 -1.912870 16 1 0 2.716107 -1.503002 -1.199628 17 16 0 -1.975132 -0.232827 -0.816575 18 8 0 -1.551050 0.659764 -1.816872 19 8 0 -2.098763 -1.621529 -0.631798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346796 0.000000 3 C 1.473595 2.469987 0.000000 4 C 2.526312 2.875732 1.487012 0.000000 5 C 2.831750 2.438199 2.526277 1.473485 0.000000 6 C 2.437424 1.458045 2.875167 2.469680 1.346979 7 C 2.441638 3.675216 1.343486 2.485643 3.780138 8 C 3.780260 4.218672 2.485742 1.343478 2.441378 9 H 1.090777 2.130083 2.187929 3.498778 3.922436 10 H 2.133469 1.088672 3.470901 3.962994 3.393932 11 H 3.392696 2.183471 3.962475 3.471051 2.134172 12 H 3.922029 3.442413 3.497941 2.186838 1.090384 13 H 4.219817 4.919528 2.770629 2.141106 3.452206 14 H 4.664019 4.879036 3.486698 2.137895 2.702843 15 H 2.701572 4.043730 2.136911 3.485990 4.662992 16 H 3.452289 4.600914 2.141103 2.770736 4.219804 17 S 3.963924 3.950902 3.790261 3.573389 3.556510 18 O 3.595559 3.783292 3.731536 4.057140 4.211170 19 O 4.821075 4.922386 4.234177 3.677959 3.851994 6 7 8 9 10 6 C 0.000000 7 C 4.218102 0.000000 8 C 3.674961 2.941289 0.000000 9 H 3.441638 2.637423 4.658400 0.000000 10 H 2.184460 4.572702 5.305183 2.492573 0.000000 11 H 1.088783 5.304650 4.573097 4.305127 2.458354 12 H 2.130843 4.657302 2.635878 5.012653 4.306789 13 H 4.600678 2.698702 1.080577 4.924033 6.002799 14 H 4.045146 4.021482 1.080283 5.614193 5.937853 15 H 4.877152 1.080175 4.021423 2.436485 4.763716 16 H 4.919055 1.080288 2.699081 3.717693 5.560352 17 S 3.746824 4.493313 4.132281 4.595875 4.576420 18 O 4.098151 4.258486 4.816330 3.912888 4.231476 19 O 4.461934 4.774386 3.759924 5.538515 5.700679 11 12 13 14 15 11 H 0.000000 12 H 2.494774 0.000000 13 H 5.560749 3.716438 0.000000 14 H 4.766082 2.436644 1.800462 0.000000 15 H 5.935768 5.612430 3.721755 5.101575 0.000000 16 H 6.002550 4.922959 2.079601 3.721763 1.800845 17 S 4.283216 3.971910 4.648372 4.500563 5.069557 18 O 4.705506 4.888625 5.185475 5.420437 4.543764 19 O 5.026696 3.984538 4.176279 3.905331 5.506198 16 17 18 19 16 H 0.000000 17 S 4.875224 0.000000 18 O 4.823607 1.406115 0.000000 19 O 4.849686 1.406386 2.628438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874732 0.7384898 0.6840241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6146272548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000482 0.000078 0.000487 Rot= 1.000000 -0.000007 -0.000072 -0.000012 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) = -0.129869305264E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 -0.000019680 0.000008520 0.000032549 2 6 0.000057990 -0.000009654 0.000079756 3 6 0.000039466 0.000013981 0.000054508 4 6 0.000091712 0.000011038 0.000096693 5 6 0.000210914 0.000015573 0.000157193 6 6 0.000192308 0.000033173 0.000144457 7 6 0.000049047 0.000015749 0.000053103 8 6 0.000050072 0.000011679 0.000040687 9 1 -0.000015920 -0.000008376 0.000008671 10 1 0.000001235 -0.000003413 0.000006809 11 1 0.000028969 0.000000457 0.000008012 12 1 0.000033165 0.000008698 0.000006984 13 1 -0.000011433 0.000008587 0.000007542 14 1 0.000009912 0.000001434 0.000002719 15 1 -0.000000285 -0.000000724 0.000004318 16 1 0.000007628 0.000006039 0.000006833 17 16 -0.000271050 -0.000015035 -0.000360043 18 8 -0.000291983 -0.000102397 -0.000263609 19 8 -0.000162066 0.000004672 -0.000087182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360043 RMS 0.000100670 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026649666 at pt 67 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03434 # 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 1.499118 1.547666 -0.133223 2 6 0 0.743041 2.133943 0.814656 3 6 0 1.745896 0.095034 -0.153765 4 6 0 1.118594 -0.715020 0.923970 5 6 0 0.310007 0.005779 1.922858 6 6 0 0.132898 1.340177 1.874648 7 6 0 2.505968 -0.445448 -1.120785 8 6 0 1.262137 -2.048105 1.008885 9 1 0 1.958284 2.127762 -0.934761 10 1 0 0.561767 3.207377 0.825116 11 1 0 -0.459903 1.870954 2.617819 12 1 0 -0.135607 -0.600815 2.711782 13 1 0 1.838659 -2.635188 0.308452 14 1 0 0.804875 -2.647676 1.782464 15 1 0 2.961558 0.133436 -1.910792 16 1 0 2.723237 -1.501154 -1.193623 17 16 0 -1.982346 -0.233640 -0.825639 18 8 0 -1.566297 0.655462 -1.832391 19 8 0 -2.107701 -1.621563 -0.636451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 1.473588 2.469962 0.000000 4 C 2.526302 2.875688 1.487013 0.000000 5 C 2.831760 2.438178 2.526283 1.473480 0.000000 6 C 2.437449 1.458055 2.875171 2.469660 1.346963 7 C 2.441624 3.675201 1.343487 2.485658 3.780160 8 C 3.780230 4.218615 2.485724 1.343477 2.441381 9 H 1.090783 2.130097 2.187932 3.498766 3.922450 10 H 2.133467 1.088682 3.470886 3.962957 3.393914 11 H 3.392714 2.183491 3.962463 3.471028 2.134153 12 H 3.922033 3.442385 3.497945 2.186855 1.090380 13 H 4.219790 4.919475 2.770625 2.141121 3.452215 14 H 4.663982 4.878971 3.486684 2.137895 2.702856 15 H 2.701579 4.043750 2.136926 3.486010 4.663035 16 H 3.452278 4.600902 2.141102 2.770756 4.219833 17 S 3.971534 3.965319 3.802529 3.592866 3.586983 18 O 3.616624 3.811274 3.755328 4.084653 4.247882 19 O 4.827670 4.933181 4.246163 3.696717 3.878611 6 7 8 9 10 6 C 0.000000 7 C 4.218120 0.000000 8 C 3.674940 2.941279 0.000000 9 H 3.441672 2.637418 4.658352 0.000000 10 H 2.184464 4.572699 5.305128 2.492588 0.000000 11 H 1.088779 5.304645 4.573086 4.305159 2.458377 12 H 2.130806 4.657319 2.635943 5.012662 4.306758 13 H 4.600665 2.698700 1.080579 4.923980 6.002746 14 H 4.045123 4.021490 1.080277 5.614132 5.937783 15 H 4.877202 1.080176 4.021401 2.436500 4.763749 16 H 4.919077 1.080291 2.699076 3.717687 5.560354 17 S 3.773951 4.502992 4.145412 4.595290 4.586731 18 O 4.135002 4.278052 4.835512 3.923783 4.254794 19 O 4.483058 4.785789 3.774240 5.538832 5.707968 11 12 13 14 15 11 H 0.000000 12 H 2.494722 0.000000 13 H 5.560744 3.716503 0.000000 14 H 4.766078 2.436755 1.800439 0.000000 15 H 5.935796 5.612463 3.721723 5.101570 0.000000 16 H 6.002548 4.922986 2.079601 3.721791 1.800837 17 S 4.313300 4.007320 4.653351 4.516456 5.074888 18 O 4.744038 4.926928 5.196664 5.440621 4.558523 19 O 5.050068 4.017680 4.182587 3.922647 5.513743 16 17 18 19 16 H 0.000000 17 S 4.887179 0.000000 18 O 4.843462 1.406111 0.000000 19 O 4.864453 1.406356 2.628352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861583 0.7320215 0.6791114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2331569941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 -0.000074 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130420172635E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026474 0.000007112 0.000028950 2 6 0.000048589 -0.000012963 0.000073754 3 6 0.000033441 0.000013227 0.000050260 4 6 0.000083205 0.000009397 0.000091727 5 6 0.000200124 0.000013434 0.000147055 6 6 0.000181555 0.000032413 0.000132821 7 6 0.000044928 0.000014505 0.000050157 8 6 0.000043279 0.000011411 0.000036456 9 1 -0.000016965 -0.000009486 0.000009852 10 1 0.000000326 -0.000004111 0.000006522 11 1 0.000028398 0.000000176 0.000005982 12 1 0.000032805 0.000009296 0.000004510 13 1 -0.000012368 0.000009318 0.000008312 14 1 0.000009355 0.000001417 0.000002012 15 1 -0.000000566 -0.000001009 0.000004298 16 1 0.000007140 0.000006665 0.000006616 17 16 -0.000226385 -0.000006661 -0.000334168 18 8 -0.000274926 -0.000100321 -0.000241266 19 8 -0.000155462 0.000006180 -0.000083849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334168 RMS 0.000092866 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031728948 at pt 287 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33944 # 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 1.497471 1.547681 -0.131943 2 6 0 0.746649 2.134361 0.819850 3 6 0 1.748548 0.095760 -0.150132 4 6 0 1.125511 -0.714068 0.930245 5 6 0 0.325120 0.007587 1.935094 6 6 0 0.146243 1.341710 1.886234 7 6 0 2.509381 -0.444177 -1.116855 8 6 0 1.265208 -2.047760 1.011951 9 1 0 1.949532 2.126961 -0.938105 10 1 0 0.562755 3.207371 0.829002 11 1 0 -0.440878 1.873074 2.633476 12 1 0 -0.113477 -0.598199 2.728553 13 1 0 1.835034 -2.635576 0.306668 14 1 0 0.811182 -2.647140 1.787576 15 1 0 2.961980 0.134535 -1.908708 16 1 0 2.730589 -1.499223 -1.187404 17 16 0 -1.988882 -0.234397 -0.834541 18 8 0 -1.581632 0.651148 -1.848010 19 8 0 -2.116929 -1.621487 -0.641260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 1.473582 2.469931 0.000000 4 C 2.526283 2.875634 1.487014 0.000000 5 C 2.831773 2.438160 2.526279 1.473476 0.000000 6 C 2.437474 1.458066 2.875162 2.469636 1.346948 7 C 2.441621 3.675175 1.343486 2.485670 3.780143 8 C 3.780164 4.218523 2.485706 1.343475 2.441394 9 H 1.090789 2.130115 2.187938 3.498741 3.922465 10 H 2.133467 1.088693 3.470869 3.962907 3.393896 11 H 3.392731 2.183514 3.962437 3.471005 2.134135 12 H 3.922040 3.442361 3.497934 2.186877 1.090377 13 H 4.219712 4.919374 2.770622 2.141137 3.452234 14 H 4.663912 4.878874 3.486670 2.137893 2.702886 15 H 2.701603 4.043764 2.136939 3.486029 4.663041 16 H 3.452275 4.600872 2.141101 2.770773 4.219804 17 S 3.977952 3.978838 3.813896 3.611648 3.617187 18 O 3.637242 3.839048 3.779066 4.112316 4.285061 19 O 4.833934 4.943816 4.258175 3.715705 3.905776 6 7 8 9 10 6 C 0.000000 7 C 4.218099 0.000000 8 C 3.674909 2.941303 0.000000 9 H 3.441709 2.637448 4.658252 0.000000 10 H 2.184471 4.572693 5.305027 2.492610 0.000000 11 H 1.088775 5.304589 4.573074 4.305196 2.458406 12 H 2.130775 4.657282 2.636043 5.012673 4.306733 13 H 4.600635 2.698776 1.080581 4.923853 6.002630 14 H 4.045096 4.021523 1.080273 5.614020 5.937667 15 H 4.877215 1.080178 4.021404 2.436572 4.763786 16 H 4.919044 1.080293 2.699148 3.717716 5.560344 17 S 3.800722 4.511994 4.157755 4.593239 4.596085 18 O 4.172170 4.297757 4.854686 3.933837 4.277741 19 O 4.504521 4.797395 3.788624 5.538509 5.714915 11 12 13 14 15 11 H 0.000000 12 H 2.494678 0.000000 13 H 5.560732 3.716602 0.000000 14 H 4.766082 2.436923 1.800415 0.000000 15 H 5.935773 5.612444 3.721749 5.101584 0.000000 16 H 6.002476 4.922934 2.079800 3.721874 1.800829 17 S 4.343373 4.042912 4.657290 4.531798 5.079467 18 O 4.783110 4.966012 5.207571 5.460929 4.573291 19 O 5.073953 4.051738 4.188670 3.940184 5.521354 16 17 18 19 16 H 0.000000 17 S 4.898745 0.000000 18 O 4.863717 1.406116 0.000000 19 O 4.879718 1.406333 2.628242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849332 0.7257263 0.6743110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8592552506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000457 0.000073 0.000488 Rot= 1.000000 -0.000005 -0.000076 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130931592199E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032117 0.000005897 0.000025961 2 6 0.000040267 -0.000016030 0.000068414 3 6 0.000028041 0.000012641 0.000046272 4 6 0.000075164 0.000007858 0.000087023 5 6 0.000189698 0.000011457 0.000137076 6 6 0.000171377 0.000031880 0.000121453 7 6 0.000041029 0.000013362 0.000047287 8 6 0.000036947 0.000011379 0.000032449 9 1 -0.000017856 -0.000010584 0.000011130 10 1 -0.000000455 -0.000004805 0.000006315 11 1 0.000027857 -0.000000086 0.000003957 12 1 0.000032433 0.000009920 0.000001989 13 1 -0.000013258 0.000010093 0.000009134 14 1 0.000008818 0.000001407 0.000001324 15 1 -0.000000815 -0.000001282 0.000004281 16 1 0.000006622 0.000007317 0.000006384 17 16 -0.000186332 0.000000134 -0.000310943 18 8 -0.000258570 -0.000098432 -0.000219064 19 8 -0.000148851 0.000007874 -0.000080442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310943 RMS 0.000085753 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037555914 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64455 # 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 1.495284 1.547593 -0.130859 2 6 0 0.749888 2.134696 0.824926 3 6 0 1.750973 0.096452 -0.146550 4 6 0 1.132338 -0.713138 0.936534 5 6 0 0.340479 0.009416 1.947474 6 6 0 0.159703 1.343243 1.897904 7 6 0 2.512734 -0.442884 -1.112874 8 6 0 1.267981 -2.047442 1.014946 9 1 0 1.939886 2.125985 -0.941799 10 1 0 0.563158 3.207238 0.832680 11 1 0 -0.421502 1.875236 2.649308 12 1 0 -0.090737 -0.595507 2.745620 13 1 0 1.830824 -2.636008 0.304696 14 1 0 0.817291 -2.646623 1.792663 15 1 0 2.962243 0.135646 -1.906620 16 1 0 2.738141 -1.497203 -1.180987 17 16 0 -1.994744 -0.235114 -0.843290 18 8 0 -1.597029 0.646833 -1.863674 19 8 0 -2.126445 -1.621310 -0.646216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 1.473578 2.469893 0.000000 4 C 2.526254 2.875566 1.487016 0.000000 5 C 2.831789 2.438144 2.526263 1.473473 0.000000 6 C 2.437501 1.458080 2.875138 2.469606 1.346934 7 C 2.441629 3.675134 1.343483 2.485680 3.780079 8 C 3.780054 4.218389 2.485686 1.343471 2.441420 9 H 1.090795 2.130138 2.187947 3.498698 3.922482 10 H 2.133469 1.088704 3.470848 3.962840 3.393880 11 H 3.392749 2.183540 3.962391 3.470979 2.134121 12 H 3.922049 3.442343 3.497907 2.186902 1.090374 13 H 4.219574 4.919215 2.770620 2.141152 3.452262 14 H 4.663802 4.878736 3.486656 2.137890 2.702935 15 H 2.701647 4.043768 2.136951 3.486046 4.663006 16 H 3.452281 4.600818 2.141098 2.770787 4.219710 17 S 3.983202 3.991485 3.824367 3.629728 3.647112 18 O 3.657379 3.866565 3.802703 4.140064 4.322625 19 O 4.839882 4.954304 4.270215 3.734908 3.933472 6 7 8 9 10 6 C 0.000000 7 C 4.218031 0.000000 8 C 3.674866 2.941366 0.000000 9 H 3.441751 2.637520 4.658090 0.000000 10 H 2.184481 4.572681 5.304871 2.492641 0.000000 11 H 1.088772 5.304473 4.573062 4.305238 2.458439 12 H 2.130750 4.657181 2.636183 5.012685 4.306714 13 H 4.600586 2.698944 1.080582 4.923639 6.002438 14 H 4.045062 4.021584 1.080270 5.613848 5.937494 15 H 4.877185 1.080180 4.021436 2.436709 4.763828 16 H 4.918948 1.080295 2.699307 3.717784 5.560321 17 S 3.827140 4.520310 4.169287 4.589750 4.604511 18 O 4.209580 4.317561 4.873793 3.943034 4.300280 19 O 4.526323 4.809203 3.803048 5.537566 5.721536 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.560710 3.716740 0.000000 14 H 4.766094 2.437154 1.800391 0.000000 15 H 5.935688 5.612363 3.721840 5.101621 0.000000 16 H 6.002321 4.922790 2.080230 3.722020 1.800822 17 S 4.373432 4.078652 4.660165 4.546555 5.083293 18 O 4.822639 5.005789 5.218146 5.481295 4.588042 19 O 5.098347 4.086677 4.194498 3.957900 5.529038 16 17 18 19 16 H 0.000000 17 S 4.909900 0.000000 18 O 4.884327 1.406126 0.000000 19 O 4.895465 1.406316 2.628110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838070 0.7196041 0.6696222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4932558743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\IRC_cisbutadieneEXOTS.chk" B after Tr= 0.000444 0.000071 0.000487 Rot= 1.000000 -0.000005 -0.000077 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131406167889E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036724 0.000004872 0.000023527 2 6 0.000032961 -0.000018876 0.000063676 3 6 0.000023230 0.000012197 0.000042522 4 6 0.000067609 0.000006418 0.000082608 5 6 0.000179700 0.000009634 0.000127310 6 6 0.000161778 0.000031552 0.000110411 7 6 0.000037335 0.000012304 0.000044502 8 6 0.000031091 0.000011560 0.000028681 9 1 -0.000018615 -0.000011668 0.000012487 10 1 -0.000001122 -0.000005493 0.000006176 11 1 0.000027345 -0.000000334 0.000001938 12 1 0.000032048 0.000010554 -0.000000543 13 1 -0.000014102 0.000010908 0.000010006 14 1 0.000008315 0.000001408 0.000000669 15 1 -0.000001033 -0.000001546 0.000004272 16 1 0.000006075 0.000007989 0.000006136 17 16 -0.000151054 0.000005207 -0.000290158 18 8 -0.000242653 -0.000096491 -0.000197214 19 8 -0.000142183 0.000009805 -0.000077007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290158 RMS 0.000079291 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044121981 at pt 382 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94965 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94965 2 -0.02263 -14.64455 3 -0.02258 -14.33944 4 -0.02252 -14.03434 5 -0.02246 -13.72924 6 -0.02240 -13.42414 7 -0.02233 -13.11903 8 -0.02226 -12.81393 9 -0.02218 -12.50883 10 -0.02209 -12.20372 11 -0.02200 -11.89861 12 -0.02191 -11.59351 13 -0.02180 -11.28840 14 -0.02169 -10.98330 15 -0.02157 -10.67820 16 -0.02144 -10.37309 17 -0.02131 -10.06799 18 -0.02116 -9.76289 19 -0.02100 -9.45778 20 -0.02083 -9.15267 21 -0.02064 -8.84756 22 -0.02044 -8.54245 23 -0.02022 -8.23734 24 -0.01998 -7.93222 25 -0.01972 -7.62711 26 -0.01944 -7.32200 27 -0.01913 -7.01690 28 -0.01879 -6.71180 29 -0.01843 -6.40670 30 -0.01803 -6.10161 31 -0.01759 -5.79653 32 -0.01711 -5.49145 33 -0.01659 -5.18637 34 -0.01602 -4.88128 35 -0.01539 -4.57618 36 -0.01471 -4.27108 37 -0.01396 -3.96597 38 -0.01314 -3.66086 39 -0.01224 -3.35574 40 -0.01126 -3.05063 41 -0.01020 -2.74551 42 -0.00906 -2.44040 43 -0.00783 -2.13530 44 -0.00653 -1.83020 45 -0.00517 -1.52512 46 -0.00380 -1.22006 47 -0.00246 -0.91502 48 -0.00126 -0.61000 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61012 53 -0.00470 0.91520 54 -0.00847 1.22029 55 -0.01300 1.52536 56 -0.01786 1.83041 57 -0.02262 2.13535 58 -0.02692 2.44004 59 -0.03054 2.74436 60 -0.03346 3.04846 61 -0.03574 3.35261 62 -0.03746 3.65645 63 -0.03871 3.95981 64 -0.03964 4.26336 65 -0.04035 4.56742 66 -0.04090 4.87180 67 -0.04131 5.17641 68 -0.04161 5.48119 69 -0.04180 5.78586 70 -0.04188 6.08687 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495284 1.547593 -0.130859 2 6 0 0.749888 2.134696 0.824926 3 6 0 1.750973 0.096452 -0.146550 4 6 0 1.132338 -0.713138 0.936534 5 6 0 0.340479 0.009416 1.947474 6 6 0 0.159703 1.343243 1.897904 7 6 0 2.512734 -0.442884 -1.112874 8 6 0 1.267981 -2.047442 1.014946 9 1 0 1.939886 2.125985 -0.941799 10 1 0 0.563158 3.207238 0.832680 11 1 0 -0.421502 1.875236 2.649308 12 1 0 -0.090737 -0.595507 2.745620 13 1 0 1.830824 -2.636008 0.304696 14 1 0 0.817291 -2.646623 1.792663 15 1 0 2.962243 0.135646 -1.906620 16 1 0 2.738141 -1.497203 -1.180987 17 16 0 -1.994744 -0.235114 -0.843290 18 8 0 -1.597029 0.646833 -1.863674 19 8 0 -2.126445 -1.621310 -0.646216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 1.473578 2.469893 0.000000 4 C 2.526254 2.875566 1.487016 0.000000 5 C 2.831789 2.438144 2.526263 1.473473 0.000000 6 C 2.437501 1.458080 2.875138 2.469606 1.346934 7 C 2.441629 3.675134 1.343483 2.485680 3.780079 8 C 3.780054 4.218389 2.485686 1.343471 2.441420 9 H 1.090795 2.130138 2.187947 3.498698 3.922482 10 H 2.133469 1.088704 3.470848 3.962840 3.393880 11 H 3.392749 2.183540 3.962391 3.470979 2.134121 12 H 3.922049 3.442343 3.497907 2.186902 1.090374 13 H 4.219574 4.919215 2.770620 2.141152 3.452262 14 H 4.663802 4.878736 3.486656 2.137890 2.702935 15 H 2.701647 4.043768 2.136951 3.486046 4.663006 16 H 3.452281 4.600818 2.141098 2.770787 4.219710 17 S 3.983202 3.991485 3.824367 3.629728 3.647112 18 O 3.657379 3.866565 3.802703 4.140064 4.322625 19 O 4.839882 4.954304 4.270215 3.734908 3.933472 6 7 8 9 10 6 C 0.000000 7 C 4.218031 0.000000 8 C 3.674866 2.941366 0.000000 9 H 3.441751 2.637520 4.658090 0.000000 10 H 2.184481 4.572681 5.304871 2.492641 0.000000 11 H 1.088772 5.304473 4.573062 4.305238 2.458439 12 H 2.130750 4.657181 2.636183 5.012685 4.306714 13 H 4.600586 2.698944 1.080582 4.923639 6.002438 14 H 4.045062 4.021584 1.080270 5.613848 5.937494 15 H 4.877185 1.080180 4.021436 2.436709 4.763828 16 H 4.918948 1.080295 2.699307 3.717784 5.560321 17 S 3.827140 4.520310 4.169287 4.589750 4.604511 18 O 4.209580 4.317561 4.873793 3.943034 4.300280 19 O 4.526323 4.809203 3.803048 5.537566 5.721536 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.560710 3.716740 0.000000 14 H 4.766094 2.437154 1.800391 0.000000 15 H 5.935688 5.612363 3.721840 5.101621 0.000000 16 H 6.002321 4.922790 2.080230 3.722020 1.800822 17 S 4.373432 4.078652 4.660165 4.546555 5.083293 18 O 4.822639 5.005789 5.218146 5.481295 4.588042 19 O 5.098347 4.086677 4.194498 3.957900 5.529038 16 17 18 19 16 H 0.000000 17 S 4.909900 0.000000 18 O 4.884327 1.406126 0.000000 19 O 4.895465 1.406316 2.628110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838070 0.7196041 0.6696222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52407 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44007 -0.42681 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21133 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22398 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152241 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152295 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953014 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960370 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177505 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142616 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.352669 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.343638 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846279 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850904 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847358 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.841096 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841910 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841812 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841588 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.859346 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.569308 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572101 Mulliken charges: 1 1 C -0.152241 2 C -0.152295 3 C 0.046986 4 C 0.039630 5 C -0.177505 6 C -0.142616 7 C -0.352669 8 C -0.343638 9 H 0.153721 10 H 0.149096 11 H 0.146050 12 H 0.152642 13 H 0.158904 14 H 0.158090 15 H 0.158188 16 H 0.158412 17 S 1.140654 18 O -0.569308 19 O -0.572101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001480 2 C -0.003199 3 C 0.046986 4 C 0.039630 5 C -0.024864 6 C 0.003434 7 C -0.036069 8 C -0.026644 17 S 1.140654 18 O -0.569308 19 O -0.572101 APT charges: 1 1 C -0.152241 2 C -0.152295 3 C 0.046986 4 C 0.039630 5 C -0.177505 6 C -0.142616 7 C -0.352669 8 C -0.343638 9 H 0.153721 10 H 0.149096 11 H 0.146050 12 H 0.152642 13 H 0.158904 14 H 0.158090 15 H 0.158188 16 H 0.158412 17 S 1.140654 18 O -0.569308 19 O -0.572101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001480 2 C -0.003199 3 C 0.046986 4 C 0.039630 5 C -0.024864 6 C 0.003434 7 C -0.036069 8 C -0.026644 17 S 1.140654 18 O -0.569308 19 O -0.572101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3207 Y= 0.2600 Z= 1.5564 Tot= 1.6102 N-N= 3.274932558743D+02 E-N=-5.836327252886D+02 KE=-3.417621558104D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.942 -4.678 123.815 -33.553 -14.523 67.094 This type of calculation cannot be archived. EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 10 minutes 7.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 17:11:50 2017.