Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5888. 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 11-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=19,calcall) am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=19,44=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=700000,71=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=19,44=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=700000,71=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=19,44=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 0.29693 1.30347 1.35726 C 1.43605 0.8461 0.69862 H 0.19169 1.15339 2.44428 H 2.24562 0.349 1.25439 C 1.43605 0.8461 -0.69862 C 0.29693 1.30347 -1.35726 H 2.24562 0.349 -1.25439 H 0.19169 1.15339 -2.44428 C -0.51581 2.40173 0.76148 H -0.0882 3.37631 1.12956 H -1.56978 2.35254 1.14436 C -0.51581 2.40173 -0.76148 H -0.0882 3.37631 -1.12956 H -1.56978 2.35254 -1.14436 C -1.02617 -0.27732 0.70424 C -1.02617 -0.27732 -0.70424 H -1.8026 0.14223 1.34894 H -1.8026 0.14223 -1.34894 C -0.24326 -1.46698 -1.13962 C -0.24326 -1.46698 1.13962 O 0.21849 -2.1549 0. O 0.05786 -1.94949 2.21957 O 0.05786 -1.94949 -2.21957 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 = 19 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 0.296931 1.303470 1.357259 2 6 0 1.436054 0.846099 0.698621 3 1 0 0.191686 1.153387 2.444277 4 1 0 2.245624 0.349001 1.254390 5 6 0 1.436054 0.846099 -0.698621 6 6 0 0.296931 1.303470 -1.357259 7 1 0 2.245624 0.349001 -1.254390 8 1 0 0.191686 1.153387 -2.444277 9 6 0 -0.515814 2.401733 0.761483 10 1 0 -0.088202 3.376312 1.129564 11 1 0 -1.569775 2.352544 1.144359 12 6 0 -0.515814 2.401733 -0.761483 13 1 0 -0.088202 3.376312 -1.129564 14 1 0 -1.569775 2.352544 -1.144359 15 6 0 -1.026174 -0.277317 0.704244 16 6 0 -1.026174 -0.277317 -0.704244 17 1 0 -1.802603 0.142231 1.348940 18 1 0 -1.802603 0.142231 -1.348940 19 6 0 -0.243260 -1.466982 -1.139616 20 6 0 -0.243260 -1.466982 1.139616 21 8 0 0.218487 -2.154904 0.000000 22 8 0 0.057863 -1.949485 2.219571 23 8 0 0.057863 -1.949485 -2.219571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 H 1.102366 2.165685 0.000000 4 H 2.172326 1.100631 2.506298 0.000000 5 C 2.394459 1.397242 3.394214 2.171811 0.000000 6 C 2.714518 2.394459 3.805953 3.395457 1.393052 7 H 3.395457 2.171811 4.306488 2.508779 1.100631 8 H 3.805953 3.394214 4.888555 4.306488 2.165685 9 C 1.490531 2.496745 2.211498 3.475947 2.891658 10 H 2.120576 2.985137 2.597731 3.824518 3.473844 11 H 2.151853 3.391617 2.496099 4.310866 3.834183 12 C 2.521072 2.891658 3.512239 3.987855 2.496745 13 H 3.260259 3.473844 4.218065 4.504952 2.985137 14 H 3.292907 3.834183 4.173612 4.932084 3.391617 15 C 2.162388 2.706411 2.560822 3.376329 3.048387 16 C 2.915354 3.048387 3.666509 3.864348 2.706411 17 H 2.399289 3.377461 2.489858 4.054607 3.895746 18 H 3.616633 3.895746 4.403194 4.817491 3.377461 19 C 3.768500 3.398464 4.460919 3.901744 2.892216 20 C 2.831003 2.892216 2.959333 3.083101 3.398464 21 O 3.716001 3.313090 4.113393 3.457213 3.313090 22 O 3.373789 3.468139 3.113875 3.316763 4.269724 23 O 4.840721 4.269724 5.603320 4.705076 3.468139 6 7 8 9 10 6 C 0.000000 7 H 2.172326 0.000000 8 H 1.102366 2.506298 0.000000 9 C 2.521072 3.987855 3.512239 0.000000 10 H 3.260259 4.504952 4.218065 1.126117 0.000000 11 H 3.292907 4.932084 4.173612 1.122430 1.800939 12 C 1.490531 3.475947 2.211498 1.522966 2.169957 13 H 2.120576 3.824518 2.597731 2.169957 2.259128 14 H 2.151853 4.310866 2.496099 2.178414 2.900670 15 C 2.915354 3.864348 3.666509 2.727829 3.796010 16 C 2.162388 3.376329 2.560822 3.096148 4.194240 17 H 3.616633 4.817491 4.403194 2.665761 3.666957 18 H 2.399289 4.054607 2.489858 3.348889 4.420569 19 C 2.831003 3.083101 2.959333 4.319191 5.350767 20 C 3.768500 3.901744 4.460919 3.896694 4.845785 21 O 3.716001 3.457213 4.113393 4.677820 5.653700 22 O 4.840721 4.705076 5.603320 4.624740 5.438158 23 O 3.373789 3.316763 3.113875 5.305552 6.293024 11 12 13 14 15 11 H 0.000000 12 C 2.178414 0.000000 13 H 2.900670 1.126117 0.000000 14 H 2.288719 1.122430 1.800939 0.000000 15 C 2.721281 3.096148 4.194240 3.260215 0.000000 16 C 3.260215 2.727829 3.796010 2.721281 1.408489 17 H 2.231937 3.348889 4.420569 3.340094 1.092929 18 H 3.340094 2.665761 3.666957 2.231937 2.234822 19 C 4.643808 3.896694 4.845785 4.043320 2.329823 20 C 4.043320 4.319191 5.350767 4.643808 1.489229 21 O 4.982422 4.677820 5.653700 4.982422 2.360185 22 O 4.723636 5.305552 6.293024 5.698481 2.503497 23 O 5.698481 4.624740 5.438158 4.723636 3.538358 16 17 18 19 20 16 C 0.000000 17 H 2.234822 0.000000 18 H 1.092929 2.697879 0.000000 19 C 1.489229 3.348735 2.250540 0.000000 20 C 2.329823 2.250540 3.348735 2.279232 0.000000 21 O 2.360185 3.343841 3.343841 1.408961 1.408961 22 O 3.538358 2.931656 4.535513 3.406996 1.220568 23 O 2.503497 4.535513 2.931656 1.220568 3.406996 21 22 23 21 O 0.000000 22 O 2.234836 0.000000 23 O 2.234836 4.439141 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2578005 0.8580959 0.6509523 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6220907418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515048024857E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861276 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150354 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083420 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140039 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206894 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826732 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678884 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678884 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258664 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken charges: 1 1 C -0.083420 2 C -0.150354 3 H 0.138724 4 H 0.152715 5 C -0.150354 6 C -0.083420 7 H 0.152715 8 H 0.138724 9 C -0.140039 10 H 0.099378 11 H 0.090103 12 C -0.140039 13 H 0.099378 14 H 0.090103 15 C -0.206894 16 C -0.206894 17 H 0.173268 18 H 0.173268 19 C 0.321116 20 C 0.321116 21 O -0.258664 22 O -0.265265 23 O -0.265265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 5 C 0.002361 6 C 0.055304 9 C 0.049443 12 C 0.049443 15 C -0.033626 16 C -0.033626 19 C 0.321116 20 C 0.321116 21 O -0.258664 22 O -0.265265 23 O -0.265265 APT charges: 1 1 C -0.083420 2 C -0.150354 3 H 0.138724 4 H 0.152715 5 C -0.150354 6 C -0.083420 7 H 0.152715 8 H 0.138724 9 C -0.140039 10 H 0.099378 11 H 0.090103 12 C -0.140039 13 H 0.099378 14 H 0.090103 15 C -0.206894 16 C -0.206894 17 H 0.173268 18 H 0.173268 19 C 0.321116 20 C 0.321116 21 O -0.258664 22 O -0.265265 23 O -0.265265 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 5 C 0.002361 6 C 0.055304 9 C 0.049443 12 C 0.049443 15 C -0.033626 16 C -0.033626 19 C 0.321116 20 C 0.321116 21 O -0.258664 22 O -0.265265 23 O -0.265265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9278 Y= 5.8572 Z= 0.0000 Tot= 6.1663 N-N= 4.686220907418D+02 E-N=-8.394475896265D+02 KE=-4.711705883912D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.225 0.815 66.325 0.000 0.000 116.029 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000262 0.000000040 0.000000019 2 6 -0.000000124 -0.000000023 -0.000000046 3 1 0.000000041 0.000000013 -0.000000048 4 1 -0.000000052 0.000000044 -0.000000036 5 6 -0.000000124 -0.000000023 0.000000046 6 6 0.000000262 0.000000040 -0.000000019 7 1 -0.000000052 0.000000044 0.000000036 8 1 0.000000041 0.000000013 0.000000048 9 6 -0.000000038 0.000000051 -0.000000099 10 1 -0.000000032 -0.000000047 -0.000000023 11 1 0.000000010 0.000000024 -0.000000056 12 6 -0.000000038 0.000000051 0.000000099 13 1 -0.000000032 -0.000000047 0.000000023 14 1 0.000000010 0.000000024 0.000000056 15 6 -0.000000071 -0.000000149 -0.000000011 16 6 -0.000000071 -0.000000149 0.000000011 17 1 0.000000069 -0.000000038 0.000000014 18 1 0.000000069 -0.000000038 -0.000000014 19 6 0.000000028 -0.000000056 -0.000000075 20 6 0.000000028 -0.000000056 0.000000075 21 8 -0.000000087 0.000000091 0.000000000 22 8 -0.000000049 0.000000093 -0.000000209 23 8 -0.000000049 0.000000093 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000262 RMS 0.000000081 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 0.2589 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 0.272227 1.372888 1.353311 2 6 0 1.427734 0.927003 0.693862 3 1 0 0.178825 1.232171 2.443015 4 1 0 2.239696 0.442404 1.257099 5 6 0 1.427734 0.927003 -0.693862 6 6 0 0.272227 1.372888 -1.353311 7 1 0 2.239696 0.442404 -1.257099 8 1 0 0.178825 1.232171 -2.443015 9 6 0 -0.527245 2.484320 0.761547 10 1 0 -0.095280 3.455935 1.130863 11 1 0 -1.581853 2.438771 1.143718 12 6 0 -0.527245 2.484320 -0.761547 13 1 0 -0.095280 3.455935 -1.130863 14 1 0 -1.581853 2.438771 -1.143718 15 6 0 -1.025332 -0.183221 0.710647 16 6 0 -1.025332 -0.183221 -0.710647 17 1 0 -1.827705 0.209306 1.342717 18 1 0 -1.827705 0.209306 -1.342717 19 6 0 -0.254942 -1.383778 -1.139624 20 6 0 -0.254942 -1.383778 1.139624 21 8 0 0.205669 -2.072082 0.000000 22 8 0 0.046307 -1.867758 2.219324 23 8 0 0.046307 -1.867758 -2.219324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403169 0.000000 3 H 1.102715 2.170815 0.000000 4 H 2.178530 1.100616 2.505458 0.000000 5 C 2.392682 1.387723 3.390117 2.168032 0.000000 6 C 2.706622 2.392682 3.800081 3.398672 1.403169 7 H 3.398672 2.168032 4.308336 2.514197 1.100616 8 H 3.800081 3.390117 4.886030 4.308336 2.170815 9 C 1.491516 2.500352 2.212181 3.474328 2.892299 10 H 2.126882 2.984299 2.596537 3.814370 3.470546 11 H 2.148871 3.397856 2.498808 4.313070 3.836633 12 C 2.519337 2.892299 3.512211 3.987519 2.500352 13 H 3.262708 3.470546 4.218159 4.498427 2.984299 14 H 3.287685 3.836633 4.173790 4.934940 3.397856 15 C 2.125595 2.692658 2.540556 3.369039 3.036902 16 C 2.892241 3.036902 3.660452 3.863138 2.692658 17 H 2.400781 3.396172 2.506605 4.074974 3.906485 18 H 3.610015 3.906485 4.405018 4.832921 3.396172 19 C 3.753910 3.395993 4.457201 3.911833 2.893062 20 C 2.814743 2.893062 2.954686 3.093858 3.395993 21 O 3.701851 3.312008 4.109395 3.469899 3.312008 22 O 3.361964 3.470743 3.110813 3.327713 4.266811 23 O 4.828721 4.266811 5.600404 4.715221 3.470743 6 7 8 9 10 6 C 0.000000 7 H 2.178530 0.000000 8 H 1.102715 2.505458 0.000000 9 C 2.519337 3.987519 3.512211 0.000000 10 H 3.262708 4.498427 4.218159 1.125622 0.000000 11 H 3.287685 4.934940 4.173790 1.122643 1.801302 12 C 1.491516 3.474328 2.212181 1.523094 2.170678 13 H 2.126882 3.814370 2.596537 2.170678 2.261726 14 H 2.148871 4.313070 2.498808 2.178143 2.901421 15 C 2.892241 3.863138 3.660452 2.714122 3.779555 16 C 2.125595 3.369039 2.540556 3.087268 4.183254 17 H 3.610015 4.832921 4.405018 2.684147 3.686025 18 H 2.400781 4.074974 2.506605 3.360776 4.434016 19 C 2.814743 3.093858 2.954686 4.318655 5.348217 20 C 3.753910 3.911833 4.457201 3.896059 4.842354 21 O 3.701851 3.469899 4.109395 4.677384 5.650522 22 O 4.828721 4.715221 5.600404 4.625436 5.435669 23 O 3.361964 3.327713 3.110813 5.306141 6.291701 11 12 13 14 15 11 H 0.000000 12 C 2.178143 0.000000 13 H 2.901421 1.125622 0.000000 14 H 2.287436 1.122643 1.801302 0.000000 15 C 2.715163 3.087268 4.183254 3.259329 0.000000 16 C 3.259329 2.714122 3.779555 2.715163 1.421294 17 H 2.251790 3.360776 4.434016 3.348629 1.094255 18 H 3.348629 2.684147 3.686025 2.251790 2.239238 19 C 4.646098 3.896059 4.842354 4.046306 2.336309 20 C 4.046306 4.318655 5.348217 4.646098 1.489583 21 O 4.985090 4.677384 5.650522 4.985090 2.363933 22 O 4.728004 5.306141 6.291701 5.701504 2.502435 23 O 5.701504 4.625436 5.435669 4.728004 3.545533 16 17 18 19 20 16 C 0.000000 17 H 2.239238 0.000000 18 H 1.094255 2.685435 0.000000 19 C 1.489583 3.342682 2.247832 0.000000 20 C 2.336309 2.247832 3.342682 2.279248 0.000000 21 O 2.363933 3.337998 3.337998 1.408782 1.408782 22 O 3.545533 2.931647 4.529266 3.406981 1.220958 23 O 2.502435 4.529266 2.931647 1.220958 3.406981 21 22 23 21 O 0.000000 22 O 2.234400 0.000000 23 O 2.234400 4.438647 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2598859 0.8602161 0.6520501 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8216500834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= -0.021653 0.154856 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.523840383870E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.23D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008285974 -0.007511724 -0.002181848 2 6 0.002108991 -0.000793518 -0.002685063 3 1 -0.000012831 -0.000081607 -0.000095850 4 1 0.000219865 0.000639396 0.000103032 5 6 0.002108991 -0.000793518 0.002685063 6 6 -0.008285974 -0.007511724 0.002181848 7 1 0.000219865 0.000639396 -0.000103032 8 1 -0.000012831 -0.000081607 0.000095850 9 6 0.000065586 0.000408578 0.000068072 10 1 0.000183326 -0.000121097 0.000052536 11 1 -0.000016048 0.000191800 -0.000035841 12 6 0.000065586 0.000408578 -0.000068072 13 1 0.000183326 -0.000121097 -0.000052536 14 1 -0.000016048 0.000191800 0.000035841 15 6 0.006887874 0.007532909 0.004716301 16 6 0.006887874 0.007532909 -0.004716301 17 1 -0.000371482 -0.000909495 -0.000587802 18 1 -0.000371482 -0.000909495 0.000587802 19 6 -0.000091184 0.000496111 -0.000068743 20 6 -0.000091184 0.000496111 0.000068743 21 8 -0.001081675 0.000615061 0.000000000 22 8 -0.000147286 -0.000158883 -0.000267370 23 8 -0.000147286 -0.000158883 0.000267370 ------------------------------------------------------------------- Cartesian Forces: Max 0.008285974 RMS 0.002806687 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 = 0.000007704 at pt 45 Maximum DWI gradient std dev = 0.027953908 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 = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # 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 0.258717 1.360437 1.349584 2 6 0 1.430988 0.925780 0.689300 3 1 0 0.178481 1.230641 2.442064 4 1 0 2.245217 0.454417 1.259979 5 6 0 1.430988 0.925780 -0.689300 6 6 0 0.258717 1.360437 -1.349584 7 1 0 2.245217 0.454417 -1.259979 8 1 0 0.178481 1.230641 -2.442064 9 6 0 -0.527149 2.485013 0.761621 10 1 0 -0.091526 3.453869 1.132095 11 1 0 -1.582414 2.442596 1.142961 12 6 0 -0.527149 2.485013 -0.761621 13 1 0 -0.091526 3.453869 -1.132095 14 1 0 -1.582414 2.442596 -1.142961 15 6 0 -1.013474 -0.171059 0.717685 16 6 0 -1.013474 -0.171059 -0.717685 17 1 0 -1.840549 0.193998 1.335653 18 1 0 -1.840549 0.193998 -1.335653 19 6 0 -0.255200 -1.382874 -1.139616 20 6 0 -0.255200 -1.382874 1.139616 21 8 0 0.204353 -2.071328 0.000000 22 8 0 0.046167 -1.868004 2.219073 23 8 0 0.046167 -1.868004 -2.219073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413903 0.000000 3 H 1.103086 2.175753 0.000000 4 H 2.185196 1.100375 2.504246 0.000000 5 C 2.391693 1.378599 3.386319 2.164448 0.000000 6 C 2.699168 2.391693 3.794718 3.402480 1.413903 7 H 3.402480 2.164448 4.310341 2.519958 1.100375 8 H 3.794718 3.386319 4.884128 4.310341 2.175753 9 C 1.492634 2.504145 2.212521 3.472418 2.893213 10 H 2.133642 2.984183 2.594545 3.804396 3.467962 11 H 2.145583 3.403988 2.501451 4.314778 3.839076 12 C 2.517826 2.893213 3.512117 3.987004 2.504145 13 H 3.265556 3.467962 4.217850 4.492114 2.984183 14 H 3.282318 3.839076 4.173966 4.937381 3.403988 15 C 2.088838 2.679414 2.521706 3.362197 3.026228 16 C 2.870114 3.026228 3.656438 3.862828 2.679414 17 H 2.401601 3.414122 2.524926 4.094755 3.916490 18 H 3.602498 3.916490 4.407069 4.847535 3.414122 19 C 3.739784 3.393825 4.454994 3.922471 2.894115 20 C 2.798920 2.894115 2.952103 3.105191 3.393825 21 O 3.688000 3.310955 4.106988 3.483111 3.310955 22 O 3.350227 3.473207 3.109475 3.339060 4.263987 23 O 4.816983 4.263987 5.598688 4.725808 3.473207 6 7 8 9 10 6 C 0.000000 7 H 2.185196 0.000000 8 H 1.103086 2.504246 0.000000 9 C 2.517826 3.987004 3.512117 0.000000 10 H 3.265556 4.492114 4.217850 1.125033 0.000000 11 H 3.282318 4.937381 4.173966 1.122855 1.801538 12 C 1.492634 3.472418 2.212521 1.523243 2.171315 13 H 2.133642 3.804396 2.594545 2.171315 2.264190 14 H 2.145583 4.314778 2.501451 2.177801 2.901947 15 C 2.870114 3.862828 3.656438 2.700585 3.763220 16 C 2.088838 3.362197 2.521706 3.078892 4.172742 17 H 3.602498 4.847535 4.407069 2.702458 3.705033 18 H 2.401601 4.094755 2.524926 3.372288 4.446978 19 C 2.798920 3.105191 2.952103 4.318473 5.346171 20 C 3.739784 3.922471 4.454994 3.895817 4.839517 21 O 3.688000 3.483111 4.106988 4.677115 5.647741 22 O 4.816983 4.725808 5.598688 4.626188 5.433490 23 O 3.350227 3.339060 3.109475 5.306787 6.290597 11 12 13 14 15 11 H 0.000000 12 C 2.177801 0.000000 13 H 2.901947 1.125033 0.000000 14 H 2.285921 1.122855 1.801538 0.000000 15 C 2.708458 3.078892 4.172742 3.258357 0.000000 16 C 3.258357 2.700585 3.763220 2.708458 1.435371 17 H 2.271554 3.372288 4.446978 3.356538 1.095081 18 H 3.356538 2.702458 3.705033 2.271554 2.243550 19 C 4.648212 3.895817 4.839517 4.049164 2.343725 20 C 4.049164 4.318473 5.346171 4.648212 1.490470 21 O 4.987425 4.677115 5.647741 4.987425 2.368375 22 O 4.731973 5.306787 6.290597 5.704106 2.501325 23 O 5.704106 4.626188 5.433490 4.731973 3.553451 16 17 18 19 20 16 C 0.000000 17 H 2.243550 0.000000 18 H 1.095081 2.671306 0.000000 19 C 1.490470 3.335688 2.244613 0.000000 20 C 2.343725 2.244613 3.335688 2.279232 0.000000 21 O 2.368375 3.331260 3.331260 1.408504 1.408504 22 O 3.553451 2.931208 4.521905 3.406900 1.221229 23 O 2.501325 4.521905 2.931208 1.221229 3.406900 21 22 23 21 O 0.000000 22 O 2.233976 0.000000 23 O 2.233976 4.438146 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2617317 0.8622010 0.6530593 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0008659719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= -0.000072 -0.000059 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.550985356711E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.42D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016341083 -0.015493611 -0.004699304 2 6 0.003675031 -0.001430913 -0.004611698 3 1 -0.000039652 -0.000162767 -0.000181336 4 1 0.000509828 0.001303375 0.000266940 5 6 0.003675031 -0.001430913 0.004611698 6 6 -0.016341083 -0.015493611 0.004699304 7 1 0.000509828 0.001303375 -0.000266940 8 1 -0.000039652 -0.000162767 0.000181336 9 6 0.000087375 0.000770821 0.000095936 10 1 0.000405827 -0.000250667 0.000133650 11 1 -0.000052301 0.000416624 -0.000084253 12 6 0.000087375 0.000770821 -0.000095936 13 1 0.000405827 -0.000250667 -0.000133650 14 1 -0.000052301 0.000416624 0.000084253 15 6 0.014271644 0.015150247 0.008511670 16 6 0.014271644 0.015150247 -0.008511670 17 1 -0.000958444 -0.001645597 -0.000964306 18 1 -0.000958444 -0.001645597 0.000964306 19 6 -0.000126752 0.001109498 -0.000093149 20 6 -0.000126752 0.001109498 0.000093149 21 8 -0.002277651 0.001241602 0.000000000 22 8 -0.000292647 -0.000387812 -0.000516977 23 8 -0.000292647 -0.000387812 0.000516977 ------------------------------------------------------------------- Cartesian Forces: Max 0.016341083 RMS 0.005606561 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 = 0.000006855 at pt 13 Maximum DWI gradient std dev = 0.015249158 at pt 24 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51764 # 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 0.245292 1.347670 1.345688 2 6 0 1.433899 0.924633 0.685474 3 1 0 0.177959 1.229044 2.440774 4 1 0 2.250721 0.467077 1.263015 5 6 0 1.433899 0.924633 -0.685474 6 6 0 0.245292 1.347670 -1.345688 7 1 0 2.250721 0.467077 -1.263015 8 1 0 0.177959 1.229044 -2.440774 9 6 0 -0.527076 2.485594 0.761684 10 1 0 -0.087382 3.451389 1.133489 11 1 0 -1.582980 2.446732 1.142151 12 6 0 -0.527076 2.485594 -0.761684 13 1 0 -0.087382 3.451389 -1.133489 14 1 0 -1.582980 2.446732 -1.142151 15 6 0 -1.001542 -0.158685 0.724429 16 6 0 -1.001542 -0.158685 -0.724429 17 1 0 -1.851863 0.179284 1.327942 18 1 0 -1.851863 0.179284 -1.327942 19 6 0 -0.255254 -1.381906 -1.139639 20 6 0 -0.255254 -1.381906 1.139639 21 8 0 0.202914 -2.070573 0.000000 22 8 0 0.045981 -1.868263 2.218770 23 8 0 0.045981 -1.868263 -2.218770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423949 0.000000 3 H 1.103549 2.179709 0.000000 4 H 2.191808 1.100049 2.502809 0.000000 5 C 2.391102 1.370948 3.382822 2.161750 0.000000 6 C 2.691376 2.391102 3.788918 3.406247 1.423949 7 H 3.406247 2.161750 4.312191 2.526030 1.100049 8 H 3.788918 3.382822 4.881548 4.312191 2.179709 9 C 1.494149 2.507555 2.212540 3.470143 2.894182 10 H 2.140404 2.983205 2.591952 3.793364 3.465172 11 H 2.142883 3.409825 2.504016 4.316353 3.841688 12 C 2.516434 2.894182 3.511656 3.986222 2.507555 13 H 3.268428 3.465172 4.217177 4.485094 2.983205 14 H 3.277173 3.841688 4.173850 4.939749 3.409825 15 C 2.051747 2.665796 2.502570 3.355424 3.015423 16 C 2.847646 3.015423 3.651784 3.862476 2.665796 17 H 2.400729 3.429948 2.541765 4.113178 3.924999 18 H 3.593255 3.924999 4.407425 4.860769 3.429948 19 C 3.725317 3.391814 4.452426 3.933370 2.894759 20 C 2.782731 2.894759 2.949184 3.116709 3.391814 21 O 3.673835 3.310054 4.104324 3.496911 3.310054 22 O 3.338297 3.475281 3.108056 3.350844 4.261598 23 O 4.804926 4.261598 5.596613 4.736826 3.475281 6 7 8 9 10 6 C 0.000000 7 H 2.191808 0.000000 8 H 1.103549 2.502809 0.000000 9 C 2.516434 3.986222 3.511656 0.000000 10 H 3.268428 4.485094 4.217177 1.124424 0.000000 11 H 3.277173 4.939749 4.173850 1.123032 1.801728 12 C 1.494149 3.470143 2.212540 1.523368 2.172043 13 H 2.140404 3.793364 2.591952 2.172043 2.266978 14 H 2.142883 4.316353 2.504016 2.177391 2.902531 15 C 2.847646 3.862476 3.651784 2.686767 3.746419 16 C 2.051747 3.355424 2.502570 3.070156 4.161752 17 H 3.593255 4.860769 4.407425 2.719333 3.722616 18 H 2.400729 4.113178 2.541765 3.382405 4.458554 19 C 2.782731 3.116709 2.949184 4.318156 5.343784 20 C 3.725317 3.933370 4.452426 3.895419 4.836213 21 O 3.673835 3.496911 4.104324 4.676719 5.644566 22 O 4.804926 4.736826 5.596613 4.626830 5.430867 23 O 3.338297 3.350844 3.108056 5.307313 6.289206 11 12 13 14 15 11 H 0.000000 12 C 2.177391 0.000000 13 H 2.902531 1.124424 0.000000 14 H 2.284302 1.123032 1.801728 0.000000 15 C 2.701992 3.070156 4.161752 3.257359 0.000000 16 C 3.257359 2.686767 3.746419 2.701992 1.448857 17 H 2.290881 3.382405 4.458554 3.363774 1.096128 18 H 3.363774 2.719333 3.722616 2.290881 2.247108 19 C 4.650580 3.895419 4.836213 4.052324 2.351162 20 C 4.052324 4.318156 5.343784 4.650580 1.491849 21 O 4.989987 4.676719 5.644566 4.989987 2.372936 22 O 4.736223 5.307313 6.289206 5.706881 2.500603 23 O 5.706881 4.626830 5.430867 4.736223 3.561233 16 17 18 19 20 16 C 0.000000 17 H 2.247108 0.000000 18 H 1.096128 2.655884 0.000000 19 C 1.491849 3.327977 2.240966 0.000000 20 C 2.351162 2.240966 3.327977 2.279278 0.000000 21 O 2.372936 3.323762 3.323762 1.408175 1.408175 22 O 3.561233 2.930501 4.513693 3.406787 1.221396 23 O 2.500603 4.513693 2.930501 1.221396 3.406787 21 22 23 21 O 0.000000 22 O 2.233494 0.000000 23 O 2.233494 4.437540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2636803 0.8642601 0.6540900 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1979610410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= -0.000038 -0.000037 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000056 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.594722349336E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.79D-05 Max=4.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.20D-08 Max=5.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022923053 -0.022452360 -0.006991009 2 6 0.004525182 -0.001859170 -0.005475337 3 1 -0.000095201 -0.000247139 -0.000267896 4 1 0.000743118 0.001911640 0.000421905 5 6 0.004525182 -0.001859170 0.005475337 6 6 -0.022923053 -0.022452360 0.006991009 7 1 0.000743118 0.001911640 -0.000421905 8 1 -0.000095201 -0.000247139 0.000267896 9 6 0.000079806 0.000862082 0.000104815 10 1 0.000638374 -0.000410826 0.000214987 11 1 -0.000079362 0.000636316 -0.000123200 12 6 0.000079806 0.000862082 -0.000104815 13 1 0.000638374 -0.000410826 -0.000214987 14 1 -0.000079362 0.000636316 0.000123200 15 6 0.020497673 0.021652334 0.011253276 16 6 0.020497673 0.021652334 -0.011253276 17 1 -0.001266138 -0.002138636 -0.001316219 18 1 -0.001266138 -0.002138636 0.001316219 19 6 0.000136881 0.001773346 -0.000107799 20 6 0.000136881 0.001773346 0.000107799 21 8 -0.003505511 0.001755546 0.000000000 22 8 -0.000504525 -0.000605362 -0.000794051 23 8 -0.000504525 -0.000605362 0.000794051 ------------------------------------------------------------------- Cartesian Forces: Max 0.022923053 RMS 0.007938776 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 = 0.000009287 at pt 28 Maximum DWI gradient std dev = 0.008993082 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77642 # 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 0.232006 1.334533 1.341555 2 6 0 1.436355 0.923599 0.682406 3 1 0 0.177072 1.227182 2.439094 4 1 0 2.256114 0.480367 1.266209 5 6 0 1.436355 0.923599 -0.682406 6 6 0 0.232006 1.334533 -1.341555 7 1 0 2.256114 0.480367 -1.266209 8 1 0 0.177072 1.227182 -2.439094 9 6 0 -0.527040 2.486002 0.761732 10 1 0 -0.082697 3.448358 1.135062 11 1 0 -1.583548 2.451273 1.141330 12 6 0 -0.527040 2.486002 -0.761732 13 1 0 -0.082697 3.448358 -1.135062 14 1 0 -1.583548 2.451273 -1.141330 15 6 0 -0.989473 -0.146113 0.730710 16 6 0 -0.989473 -0.146113 -0.730710 17 1 0 -1.861305 0.165631 1.319744 18 1 0 -1.861305 0.165631 -1.319744 19 6 0 -0.255070 -1.380795 -1.139681 20 6 0 -0.255070 -1.380795 1.139681 21 8 0 0.201318 -2.069811 0.000000 22 8 0 0.045737 -1.868538 2.218413 23 8 0 0.045737 -1.868538 -2.218413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433109 0.000000 3 H 1.104144 2.182638 0.000000 4 H 2.198247 1.099675 2.501161 0.000000 5 C 2.390762 1.364812 3.379604 2.159991 0.000000 6 C 2.683110 2.390762 3.782572 3.409846 1.433109 7 H 3.409846 2.159991 4.313864 2.532418 1.099675 8 H 3.782572 3.379604 4.878189 4.313864 2.182638 9 C 1.496070 2.510442 2.212227 3.467423 2.895092 10 H 2.147076 2.981078 2.588746 3.781033 3.461953 11 H 2.140896 3.415291 2.506467 4.317763 3.844427 12 C 2.515124 2.895092 3.510797 3.985106 2.510442 13 H 3.271227 3.461953 4.216124 4.477177 2.981078 14 H 3.272317 3.844427 4.173442 4.942036 3.415291 15 C 2.014312 2.651652 2.483011 3.348592 3.004300 16 C 2.824643 3.004300 3.646152 3.861865 2.651652 17 H 2.397657 3.443150 2.556329 4.129778 3.931626 18 H 3.582010 3.931626 4.405762 4.872305 3.443150 19 C 3.710361 3.389860 4.449261 3.944398 2.894866 20 C 2.766044 2.894866 2.945635 3.128255 3.389860 21 O 3.659272 3.309305 4.101211 3.511250 3.309305 22 O 3.326145 3.476948 3.106353 3.363007 4.259648 23 O 4.792466 4.259648 5.594024 4.748233 3.476948 6 7 8 9 10 6 C 0.000000 7 H 2.198247 0.000000 8 H 1.104144 2.501161 0.000000 9 C 2.515124 3.985106 3.510797 0.000000 10 H 3.271227 4.477177 4.216124 1.123809 0.000000 11 H 3.272317 4.942036 4.173442 1.123169 1.801880 12 C 1.496070 3.467423 2.212227 1.523464 2.172878 13 H 2.147076 3.781033 2.588746 2.172878 2.270124 14 H 2.140896 4.317763 2.506467 2.176938 2.903221 15 C 2.824643 3.861865 3.646152 2.672608 3.729070 16 C 2.014312 3.348592 2.483011 3.060924 4.150129 17 H 3.582010 4.872305 4.405762 2.734184 3.738162 18 H 2.397657 4.129778 2.556329 3.390712 4.468313 19 C 2.766044 3.128255 2.945635 4.317575 5.340870 20 C 3.710361 3.944398 4.449261 3.894731 4.832231 21 O 3.659272 3.511250 4.101211 4.676128 5.640853 22 O 4.792466 4.748233 5.594024 4.627312 5.427664 23 O 3.326145 3.363007 3.106353 5.307670 6.287422 11 12 13 14 15 11 H 0.000000 12 C 2.176938 0.000000 13 H 2.903221 1.123809 0.000000 14 H 2.282659 1.123169 1.801880 0.000000 15 C 2.695913 3.060924 4.150129 3.256359 0.000000 16 C 3.256359 2.672608 3.729070 2.695913 1.461420 17 H 2.309359 3.390712 4.468313 3.370192 1.097378 18 H 3.370192 2.734184 3.738162 2.309359 2.249809 19 C 4.653236 3.894731 4.832231 4.055811 2.358421 20 C 4.055811 4.317575 5.340870 4.653236 1.493668 21 O 4.992853 4.676128 5.640853 4.992853 2.377506 22 O 4.740828 5.307670 6.287422 5.709922 2.500333 23 O 5.709922 4.627312 5.427664 4.740828 3.568716 16 17 18 19 20 16 C 0.000000 17 H 2.249809 0.000000 18 H 1.097378 2.639488 0.000000 19 C 1.493668 3.319668 2.236928 0.000000 20 C 2.358421 2.236928 3.319668 2.279362 0.000000 21 O 2.377506 3.315621 3.315621 1.407802 1.407802 22 O 3.568716 2.929549 4.504798 3.406636 1.221491 23 O 2.500333 4.504798 2.929549 1.221491 3.406636 21 22 23 21 O 0.000000 22 O 2.232951 0.000000 23 O 2.232951 4.436825 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2658112 0.8664376 0.6551641 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4212722767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= -0.000001 -0.000012 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.651543499276E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.06D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027734540 -0.028121779 -0.009005970 2 6 0.004590990 -0.002038693 -0.005395623 3 1 -0.000193450 -0.000359752 -0.000374614 4 1 0.000892909 0.002424739 0.000550053 5 6 0.004590990 -0.002038693 0.005395623 6 6 -0.027734540 -0.028121779 0.009005970 7 1 0.000892909 0.002424739 -0.000550053 8 1 -0.000193450 -0.000359752 0.000374614 9 6 0.000021772 0.000643505 0.000093319 10 1 0.000879888 -0.000600244 0.000292620 11 1 -0.000096150 0.000846388 -0.000146162 12 6 0.000021772 0.000643505 -0.000093319 13 1 0.000879888 -0.000600244 -0.000292620 14 1 -0.000096150 0.000846388 0.000146162 15 6 0.025409324 0.026746832 0.012735326 16 6 0.025409324 0.026746832 -0.012735326 17 1 -0.001290737 -0.002357739 -0.001611010 18 1 -0.001290737 -0.002357739 0.001611010 19 6 0.000669611 0.002533570 -0.000125161 20 6 0.000669611 0.002533570 0.000125161 21 8 -0.004730748 0.002156629 0.000000000 22 8 -0.000784242 -0.000795140 -0.001094981 23 8 -0.000784242 -0.000795140 0.001094981 ------------------------------------------------------------------- Cartesian Forces: Max 0.028121779 RMS 0.009722304 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 = 0.000007981 at pt 67 Maximum DWI gradient std dev = 0.005999312 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.03521 # 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 0.218886 1.321058 1.337185 2 6 0 1.438326 0.922687 0.680005 3 1 0 0.175708 1.224921 2.437016 4 1 0 2.261278 0.494176 1.269524 5 6 0 1.438326 0.922687 -0.680005 6 6 0 0.218886 1.321058 -1.337185 7 1 0 2.261278 0.494176 -1.269524 8 1 0 0.175708 1.224921 -2.437016 9 6 0 -0.527046 2.486194 0.761765 10 1 0 -0.077412 3.444712 1.136796 11 1 0 -1.584097 2.456230 1.140548 12 6 0 -0.527046 2.486194 -0.761765 13 1 0 -0.077412 3.444712 -1.136796 14 1 0 -1.584097 2.456230 -1.140548 15 6 0 -0.977258 -0.133396 0.736491 16 6 0 -0.977258 -0.133396 -0.736491 17 1 0 -1.868739 0.153362 1.311229 18 1 0 -1.868739 0.153362 -1.311229 19 6 0 -0.254629 -1.379492 -1.139731 20 6 0 -0.254629 -1.379492 1.139731 21 8 0 0.199552 -2.069042 0.000000 22 8 0 0.045425 -1.868830 2.218002 23 8 0 0.045425 -1.868830 -2.218002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441395 0.000000 3 H 1.104869 2.184636 0.000000 4 H 2.204467 1.099274 2.499325 0.000000 5 C 2.390562 1.360010 3.376591 2.159059 0.000000 6 C 2.674369 2.390562 3.775672 3.413214 1.441395 7 H 3.413214 2.159059 4.315325 2.539048 1.099274 8 H 3.775672 3.376591 4.874032 4.315325 2.184636 9 C 1.498354 2.512753 2.211592 3.464204 2.895850 10 H 2.153568 2.977706 2.584979 3.767327 3.458156 11 H 2.139633 3.420365 2.508757 4.318935 3.847234 12 C 2.513871 2.895850 3.509541 3.983594 2.512753 13 H 3.273878 3.458156 4.214697 4.468278 2.977706 14 H 3.267801 3.847234 4.172769 4.944190 3.420365 15 C 1.976620 2.636957 2.462954 3.341569 2.992794 16 C 2.801129 2.992794 3.639437 3.860836 2.636957 17 H 2.392146 3.453546 2.568150 4.144264 3.936185 18 H 3.568723 3.936185 4.401971 4.881954 3.453546 19 C 3.694902 3.387855 4.445366 3.955367 2.894386 20 C 2.748850 2.894386 2.941276 3.139628 3.387855 21 O 3.644340 3.308687 4.097537 3.525974 3.308687 22 O 3.313806 3.478243 3.104228 3.375413 4.258073 23 O 4.779626 4.258073 5.590837 4.759899 3.478243 6 7 8 9 10 6 C 0.000000 7 H 2.204467 0.000000 8 H 1.104869 2.499325 0.000000 9 C 2.513871 3.983594 3.509541 0.000000 10 H 3.273878 4.468278 4.214697 1.123199 0.000000 11 H 3.267801 4.944190 4.172769 1.123268 1.802002 12 C 1.498354 3.464204 2.211592 1.523530 2.173813 13 H 2.153568 3.767327 2.584979 2.173813 2.273592 14 H 2.139633 4.318935 2.508757 2.176477 2.904048 15 C 2.801129 3.860836 3.639437 2.658116 3.711175 16 C 1.976620 3.341569 2.462954 3.051182 4.137848 17 H 3.568723 4.881954 4.401971 2.746662 3.751301 18 H 2.392146 4.144264 2.568150 3.396991 4.476010 19 C 2.748850 3.139628 2.941276 4.316645 5.337315 20 C 3.694902 3.955367 4.445366 3.893661 4.827459 21 O 3.644340 3.525974 4.097537 4.675297 5.636533 22 O 4.779626 4.759899 5.590837 4.627589 5.423820 23 O 3.313806 3.375413 3.104228 5.307821 6.285180 11 12 13 14 15 11 H 0.000000 12 C 2.176477 0.000000 13 H 2.904048 1.123199 0.000000 14 H 2.281097 1.123268 1.802002 0.000000 15 C 2.690293 3.051182 4.137848 3.255409 0.000000 16 C 3.255409 2.658116 3.711175 2.690293 1.472982 17 H 2.326661 3.396991 4.476010 3.375712 1.098769 18 H 3.375712 2.746662 3.751301 2.326661 2.251694 19 C 4.656170 3.893661 4.827459 4.059587 2.365408 20 C 4.059587 4.316645 5.337315 4.656170 1.495845 21 O 4.996032 4.675297 5.636533 4.996032 2.382021 22 O 4.745776 5.307821 6.285180 5.713260 2.500497 23 O 5.713260 4.627589 5.423820 4.745776 3.575841 16 17 18 19 20 16 C 0.000000 17 H 2.251694 0.000000 18 H 1.098769 2.622459 0.000000 19 C 1.495845 3.310921 2.232578 0.000000 20 C 2.365408 2.232578 3.310921 2.279462 0.000000 21 O 2.382021 3.306997 3.306997 1.407390 1.407390 22 O 3.575841 2.928398 4.495415 3.406443 1.221537 23 O 2.500497 4.495415 2.928398 1.221537 3.406443 21 22 23 21 O 0.000000 22 O 2.232347 0.000000 23 O 2.232347 4.436004 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2681566 0.8687520 0.6562910 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6744688365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000036 0.000014 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718205250168E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031143131 -0.032670811 -0.010757566 2 6 0.004098885 -0.002032296 -0.004817477 3 1 -0.000323457 -0.000497776 -0.000490134 4 1 0.000965992 0.002841643 0.000650013 5 6 0.004098885 -0.002032296 0.004817477 6 6 -0.031143131 -0.032670811 0.010757566 7 1 0.000965992 0.002841643 -0.000650013 8 1 -0.000323457 -0.000497776 0.000490134 9 6 -0.000069287 0.000177469 0.000069256 10 1 0.001121109 -0.000807250 0.000361455 11 1 -0.000102441 0.001040901 -0.000152231 12 6 -0.000069287 0.000177469 -0.000069256 13 1 0.001121109 -0.000807250 -0.000361455 14 1 -0.000102441 0.001040901 0.000152231 15 6 0.029270504 0.030634697 0.013286985 16 6 0.029270504 0.030634697 -0.013286985 17 1 -0.001120297 -0.002354960 -0.001834142 18 1 -0.001120297 -0.002354960 0.001834142 19 6 0.001373372 0.003381809 -0.000136154 20 6 0.001373372 0.003381809 0.000136154 21 8 -0.005919082 0.002472861 0.000000000 22 8 -0.001111708 -0.000949856 -0.001399119 23 8 -0.001111708 -0.000949856 0.001399119 ------------------------------------------------------------------- Cartesian Forces: Max 0.032670811 RMS 0.011073313 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 = 0.000006152 at pt 45 Maximum DWI gradient std dev = 0.004343077 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.29399 # 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 0.205944 1.307303 1.332600 2 6 0 1.439821 0.921897 0.678149 3 1 0 0.173826 1.222196 2.434565 4 1 0 2.266106 0.508382 1.272914 5 6 0 1.439821 0.921897 -0.678149 6 6 0 0.205944 1.307303 -1.332600 7 1 0 2.266106 0.508382 -1.272914 8 1 0 0.173826 1.222196 -2.434565 9 6 0 -0.527092 2.486144 0.761784 10 1 0 -0.071529 3.440432 1.138658 11 1 0 -1.584602 2.461571 1.139851 12 6 0 -0.527092 2.486144 -0.761784 13 1 0 -0.071529 3.440432 -1.138658 14 1 0 -1.584602 2.461571 -1.139851 15 6 0 -0.964905 -0.120593 0.741786 16 6 0 -0.964905 -0.120593 -0.741786 17 1 0 -1.874179 0.142669 1.302567 18 1 0 -1.874179 0.142669 -1.302567 19 6 0 -0.253930 -1.377972 -1.139782 20 6 0 -0.253930 -1.377972 1.139782 21 8 0 0.197615 -2.068264 0.000000 22 8 0 0.045041 -1.869131 2.217541 23 8 0 0.045041 -1.869131 -2.217541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448895 0.000000 3 H 1.105714 2.185846 0.000000 4 H 2.210453 1.098857 2.497318 0.000000 5 C 2.390418 1.356297 3.373709 2.158793 0.000000 6 C 2.665200 2.390418 3.768263 3.416320 1.448895 7 H 3.416320 2.158793 4.316546 2.545828 1.098857 8 H 3.768263 3.373709 4.869131 4.316546 2.185846 9 C 1.500946 2.514481 2.210667 3.460456 2.896381 10 H 2.159825 2.973091 2.580727 3.752263 3.453692 11 H 2.139052 3.425041 2.510858 4.319793 3.850047 12 C 2.512659 2.896381 3.507920 3.981645 2.514481 13 H 3.276331 3.453692 4.212920 4.458378 2.973091 14 H 3.263650 3.850047 4.171879 4.946144 3.425041 15 C 1.938772 2.621744 2.442395 3.334238 2.980890 16 C 2.777202 2.980890 3.631666 3.859282 2.621744 17 H 2.384154 3.461170 2.577038 4.156512 3.938658 18 H 3.553504 3.938658 4.396119 4.889664 3.461170 19 C 3.678975 3.385714 4.440699 3.966108 2.893319 20 C 2.731183 2.893319 2.936036 3.150656 3.385714 21 O 3.629097 3.308175 4.093263 3.540914 3.308175 22 O 3.301325 3.479222 3.101611 3.387923 4.256791 23 O 4.766459 4.256791 5.587037 4.771685 3.479222 6 7 8 9 10 6 C 0.000000 7 H 2.210453 0.000000 8 H 1.105714 2.497318 0.000000 9 C 2.512659 3.981645 3.507920 0.000000 10 H 3.276331 4.458378 4.212920 1.122603 0.000000 11 H 3.263650 4.946144 4.171879 1.123328 1.802099 12 C 1.500946 3.460456 2.210667 1.523569 2.174830 13 H 2.159825 3.752263 2.580727 2.174830 2.277315 14 H 2.139052 4.319793 2.510858 2.176040 2.905024 15 C 2.777202 3.859282 3.631666 2.643324 3.692767 16 C 1.938772 3.334238 2.442395 3.040967 4.124935 17 H 3.553504 4.889664 4.396119 2.756623 3.761869 18 H 2.384154 4.156512 2.577038 3.401186 4.481559 19 C 2.731183 3.150656 2.936036 4.315318 5.333064 20 C 3.678975 3.966108 4.440699 3.892158 4.821855 21 O 3.629097 3.540914 4.093263 4.674201 5.631582 22 O 4.766459 4.771685 5.587037 4.627634 5.419322 23 O 3.301325 3.387923 3.101611 5.307744 6.282446 11 12 13 14 15 11 H 0.000000 12 C 2.176040 0.000000 13 H 2.905024 1.122603 0.000000 14 H 2.279703 1.123328 1.802099 0.000000 15 C 2.685154 3.040967 4.124935 3.254559 0.000000 16 C 3.254559 2.643324 3.692767 2.685154 1.483571 17 H 2.342572 3.401186 4.481559 3.380321 1.100255 18 H 3.380321 2.756623 3.761869 2.342572 2.252879 19 C 4.659347 3.892158 4.821855 4.063592 2.372084 20 C 4.063592 4.315318 5.333064 4.659347 1.498295 21 O 4.999497 4.674201 5.631582 4.999497 2.386445 22 O 4.751014 5.307744 6.282446 5.716888 2.501046 23 O 5.716888 4.627634 5.419322 4.751014 3.582596 16 17 18 19 20 16 C 0.000000 17 H 2.252879 0.000000 18 H 1.100255 2.605134 0.000000 19 C 1.498295 3.301912 2.228016 0.000000 20 C 2.372084 2.228016 3.301912 2.279565 0.000000 21 O 2.386445 3.298066 3.298066 1.406947 1.406947 22 O 3.582596 2.927101 4.485745 3.406207 1.221550 23 O 2.501046 4.485745 2.927101 1.221550 3.406207 21 22 23 21 O 0.000000 22 O 2.231686 0.000000 23 O 2.231686 4.435082 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2707240 0.8712083 0.6574740 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9585559150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000070 0.000039 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.792340439619E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.99D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.15D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.41D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033575320 -0.036324860 -0.012257733 2 6 0.003296430 -0.001913083 -0.004088987 3 1 -0.000468607 -0.000649660 -0.000603098 4 1 0.000978285 0.003175645 0.000725639 5 6 0.003296430 -0.001913083 0.004088987 6 6 -0.033575320 -0.036324860 0.012257733 7 1 0.000978285 0.003175645 -0.000725639 8 1 -0.000468607 -0.000649660 0.000603098 9 6 -0.000171723 -0.000456823 0.000039689 10 1 0.001353206 -0.001020615 0.000418796 11 1 -0.000098833 0.001215269 -0.000143397 12 6 -0.000171723 -0.000456823 -0.000039689 13 1 0.001353206 -0.001020615 -0.000418796 14 1 -0.000098833 0.001215269 0.000143397 15 6 0.032358296 0.033591311 0.013297474 16 6 0.032358296 0.033591311 -0.013297474 17 1 -0.000842444 -0.002201703 -0.001989955 18 1 -0.000842444 -0.002201703 0.001989955 19 6 0.002161262 0.004282004 -0.000135926 20 6 0.002161262 0.004282004 0.000135926 21 8 -0.007047271 0.002734916 0.000000000 22 8 -0.001466916 -0.001064943 -0.001691865 23 8 -0.001466916 -0.001064943 0.001691865 ------------------------------------------------------------------- Cartesian Forces: Max 0.036324860 RMS 0.012116805 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 = 0.000004513 at pt 45 Maximum DWI gradient std dev = 0.003250295 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55278 # 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 0.193183 1.293330 1.327835 2 6 0 1.440875 0.921223 0.676715 3 1 0 0.171438 1.218992 2.431790 4 1 0 2.270527 0.522879 1.276343 5 6 0 1.440875 0.921223 -0.676715 6 6 0 0.193183 1.293330 -1.327835 7 1 0 2.270527 0.522879 -1.276343 8 1 0 0.171438 1.218992 -2.431790 9 6 0 -0.527173 2.485843 0.761791 10 1 0 -0.065079 3.435529 1.140613 11 1 0 -1.585040 2.467248 1.139270 12 6 0 -0.527173 2.485843 -0.761791 13 1 0 -0.065079 3.435529 -1.140613 14 1 0 -1.585040 2.467248 -1.139270 15 6 0 -0.952430 -0.107760 0.746642 16 6 0 -0.952430 -0.107760 -0.746642 17 1 0 -1.877765 0.133600 1.293892 18 1 0 -1.877765 0.133600 -1.293892 19 6 0 -0.252983 -1.376226 -1.139830 20 6 0 -0.252983 -1.376226 1.139830 21 8 0 0.195517 -2.067475 0.000000 22 8 0 0.044584 -1.869438 2.217034 23 8 0 0.044584 -1.869438 -2.217034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455732 0.000000 3 H 1.106668 2.186418 0.000000 4 H 2.216214 1.098432 2.495156 0.000000 5 C 2.390276 1.353430 3.370896 2.159036 0.000000 6 C 2.655670 2.390276 3.760423 3.419166 1.455732 7 H 3.419166 2.159036 4.317522 2.552686 1.098432 8 H 3.760423 3.370896 4.863580 4.317522 2.186418 9 C 1.503797 2.515648 2.209495 3.456170 2.896644 10 H 2.165818 2.967294 2.576066 3.735908 3.448523 11 H 2.139093 3.429331 2.512761 4.320273 3.852812 12 C 2.511481 2.896644 3.505985 3.979239 2.515648 13 H 3.278559 3.448523 4.210824 4.447500 2.967294 14 H 3.259873 3.852812 4.170831 4.947843 3.429331 15 C 1.900859 2.606070 2.421378 3.326520 2.968612 16 C 2.752987 2.968612 3.622952 3.857152 2.606070 17 H 2.373805 3.466213 2.583045 4.166554 3.939164 18 H 3.536560 3.939164 4.388396 4.895506 3.466213 19 C 3.662644 3.383380 4.435286 3.976506 2.891695 20 C 2.713105 2.891695 2.929923 3.161224 3.383380 21 O 3.613607 3.307745 4.088403 3.555932 3.307745 22 O 3.288746 3.479942 3.098485 3.400427 4.255726 23 O 4.753028 4.255726 5.582657 4.783481 3.479942 6 7 8 9 10 6 C 0.000000 7 H 2.216214 0.000000 8 H 1.106668 2.495156 0.000000 9 C 2.511481 3.979239 3.505985 0.000000 10 H 3.278559 4.447500 4.210824 1.122025 0.000000 11 H 3.259873 4.947843 4.170831 1.123352 1.802180 12 C 1.503797 3.456170 2.209495 1.523582 2.175907 13 H 2.165818 3.735908 2.576066 2.175907 2.281225 14 H 2.139093 4.320273 2.512761 2.175652 2.906151 15 C 2.752987 3.857152 3.622952 2.628279 3.673894 16 C 1.900859 3.326520 2.421378 3.030345 4.111450 17 H 3.536560 4.895506 4.388396 2.764105 3.769889 18 H 2.373805 4.166554 2.583045 3.403378 4.485017 19 C 2.713105 3.161224 2.929923 4.313573 5.328106 20 C 3.662644 3.976506 4.435286 3.890201 4.815422 21 O 3.613607 3.555932 4.088403 4.672826 5.626007 22 O 4.753028 4.783481 5.582657 4.627430 5.414183 23 O 3.288746 3.400427 3.098485 5.307426 6.279211 11 12 13 14 15 11 H 0.000000 12 C 2.175652 0.000000 13 H 2.906151 1.122025 0.000000 14 H 2.278541 1.123352 1.802180 0.000000 15 C 2.680488 3.030345 4.111450 3.253848 0.000000 16 C 3.253848 2.628279 3.673894 2.680488 1.493285 17 H 2.357012 3.403378 4.485017 3.384063 1.101809 18 H 3.384063 2.764105 3.769889 2.357012 2.253504 19 C 4.662721 3.890201 4.815422 4.067759 2.378447 20 C 4.067759 4.313573 5.328106 4.662721 1.500942 21 O 5.003201 4.672826 5.626007 5.003201 2.390761 22 O 4.756479 5.307426 6.279211 5.720777 2.501919 23 O 5.720777 4.627430 5.414183 4.756479 3.589000 16 17 18 19 20 16 C 0.000000 17 H 2.253504 0.000000 18 H 1.101809 2.587785 0.000000 19 C 1.500942 3.292795 2.223337 0.000000 20 C 2.378447 2.223337 3.292795 2.279661 0.000000 21 O 2.390761 3.288979 3.288979 1.406481 1.406481 22 O 3.589000 2.925710 4.475957 3.405928 1.221545 23 O 2.501919 4.475957 2.925710 1.221545 3.405928 21 22 23 21 O 0.000000 22 O 2.230973 0.000000 23 O 2.230973 4.434068 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2735027 0.8738023 0.6587119 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2725961299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000099 0.000061 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872266113333E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.10D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035301886 -0.039227844 -0.013504588 2 6 0.002356372 -0.001730372 -0.003386320 3 1 -0.000614985 -0.000804096 -0.000705964 4 1 0.000945428 0.003441415 0.000781857 5 6 0.002356372 -0.001730372 0.003386320 6 6 -0.035301886 -0.039227844 0.013504588 7 1 0.000945428 0.003441415 -0.000781857 8 1 -0.000614985 -0.000804096 0.000705964 9 6 -0.000271263 -0.001191830 0.000008836 10 1 0.001570035 -0.001232244 0.000464064 11 1 -0.000086330 0.001367104 -0.000122844 12 6 -0.000271263 -0.001191830 -0.000008836 13 1 0.001570035 -0.001232244 -0.000464064 14 1 -0.000086330 0.001367104 0.000122844 15 6 0.034835027 0.035799507 0.013027404 16 6 0.034835027 0.035799507 -0.013027404 17 1 -0.000519695 -0.001959862 -0.002090575 18 1 -0.000519695 -0.001959862 0.002090575 19 6 0.002972562 0.005193437 -0.000125557 20 6 0.002972562 0.005193437 0.000125557 21 8 -0.008102255 0.002967609 0.000000000 22 8 -0.001834137 -0.001139019 -0.001965250 23 8 -0.001834137 -0.001139019 0.001965250 ------------------------------------------------------------------- Cartesian Forces: Max 0.039227844 RMS 0.012926485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003653 at pt 29 Maximum DWI gradient std dev = 0.002482594 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81158 # 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 0.180596 1.279195 1.322929 2 6 0 1.441531 0.920657 0.675601 3 1 0 0.168583 1.215326 2.428744 4 1 0 2.274501 0.537603 1.279790 5 6 0 1.441531 0.920657 -0.675601 6 6 0 0.180596 1.279195 -1.322929 7 1 0 2.274501 0.537603 -1.279790 8 1 0 0.168583 1.215326 -2.428744 9 6 0 -0.527283 2.485289 0.761786 10 1 0 -0.058102 3.430020 1.142631 11 1 0 -1.585392 2.473211 1.138825 12 6 0 -0.527283 2.485289 -0.761786 13 1 0 -0.058102 3.430020 -1.142631 14 1 0 -1.585392 2.473211 -1.138825 15 6 0 -0.939848 -0.094943 0.751121 16 6 0 -0.939848 -0.094943 -0.751121 17 1 0 -1.879702 0.126093 1.285290 18 1 0 -1.879702 0.126093 -1.285290 19 6 0 -0.251804 -1.374256 -1.139872 20 6 0 -0.251804 -1.374256 1.139872 21 8 0 0.193262 -2.066668 0.000000 22 8 0 0.044055 -1.869742 2.216485 23 8 0 0.044055 -1.869742 -2.216485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 H 1.107723 2.186490 0.000000 4 H 2.221769 1.098004 2.492849 0.000000 5 C 2.390111 1.351202 3.368113 2.159658 0.000000 6 C 2.645858 2.390111 3.752236 3.421774 1.462033 7 H 3.421774 2.159658 4.318266 2.559580 1.098004 8 H 3.752236 3.368113 4.857488 4.318266 2.186490 9 C 1.506863 2.516293 2.208118 3.451348 2.896616 10 H 2.171528 2.960392 2.571059 3.718323 3.442640 11 H 2.139692 3.433258 2.514477 4.320326 3.855493 12 C 2.510338 2.896616 3.503787 3.976369 2.516293 13 H 3.280551 3.442640 4.208441 4.435678 2.960392 14 H 3.256473 3.855493 4.169682 4.949247 3.433258 15 C 1.862958 2.590002 2.399967 3.318379 2.956002 16 C 2.728614 2.956002 3.613443 3.854446 2.590002 17 H 2.361331 3.468954 2.586385 4.174538 3.937895 18 H 3.518135 3.937895 4.379035 4.899630 3.468954 19 C 3.645978 3.380821 4.429185 3.986500 2.889560 20 C 2.694676 2.889560 2.922987 3.171277 3.380821 21 O 3.597929 3.307374 4.083000 3.570944 3.307374 22 O 3.276108 3.480458 3.094867 3.412857 4.254812 23 O 4.739398 4.254812 5.577751 4.795220 3.480458 6 7 8 9 10 6 C 0.000000 7 H 2.221769 0.000000 8 H 1.107723 2.492849 0.000000 9 C 2.510338 3.976369 3.503787 0.000000 10 H 3.280551 4.435678 4.208441 1.121467 0.000000 11 H 3.256473 4.949247 4.169682 1.123342 1.802252 12 C 1.506863 3.451348 2.208118 1.523573 2.177028 13 H 2.171528 3.718323 2.571059 2.177028 2.285261 14 H 2.139692 4.320326 2.514477 2.175330 2.907428 15 C 2.728614 3.854446 3.613443 2.613029 3.654603 16 C 1.862958 3.318379 2.399967 3.019387 4.097455 17 H 3.518135 4.899630 4.379035 2.769278 3.775514 18 H 2.361331 4.174538 2.586385 3.403728 4.486531 19 C 2.694676 3.171277 2.922987 4.311413 5.322444 20 C 3.645978 3.986500 4.429185 3.887792 4.808181 21 O 3.597929 3.570944 4.083000 4.671169 5.619819 22 O 4.739398 4.795220 5.577751 4.626972 5.408426 23 O 3.276108 3.412857 3.094867 5.306866 6.275474 11 12 13 14 15 11 H 0.000000 12 C 2.175330 0.000000 13 H 2.907428 1.121467 0.000000 14 H 2.277649 1.123342 1.802252 0.000000 15 C 2.676276 3.019387 4.097455 3.253312 0.000000 16 C 3.253312 2.613029 3.654603 2.676276 1.502243 17 H 2.370027 3.403728 4.486531 3.387021 1.103412 18 H 3.387021 2.769278 3.775514 2.370027 2.253698 19 C 4.666253 3.887792 4.808181 4.072034 2.384513 20 C 4.072034 4.311413 5.322444 4.666253 1.503720 21 O 5.007098 4.671169 5.619819 5.007098 2.394957 22 O 4.762109 5.306866 6.275474 5.724896 2.503051 23 O 5.724896 4.626972 5.408426 4.762109 3.595089 16 17 18 19 20 16 C 0.000000 17 H 2.253698 0.000000 18 H 1.103412 2.570580 0.000000 19 C 1.503720 3.283673 2.218614 0.000000 20 C 2.384513 2.218614 3.283673 2.279743 0.000000 21 O 2.394957 3.279840 3.279840 1.405996 1.405996 22 O 3.595089 2.924264 4.466165 3.405608 1.221529 23 O 2.503051 4.466165 2.924264 1.221529 3.405608 21 22 23 21 O 0.000000 22 O 2.230213 0.000000 23 O 2.230213 4.432970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2764722 0.8765253 0.6600012 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6146514285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000124 0.000081 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.956617861033E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036423738 -0.041408452 -0.014472074 2 6 0.001382359 -0.001509949 -0.002771498 3 1 -0.000752870 -0.000952153 -0.000793414 4 1 0.000879984 0.003650384 0.000822748 5 6 0.001382359 -0.001509949 0.002771498 6 6 -0.036423738 -0.041408452 0.014472074 7 1 0.000879984 0.003650384 -0.000822748 8 1 -0.000752870 -0.000952153 0.000793414 9 6 -0.000359838 -0.001975878 -0.000021302 10 1 0.001767558 -0.001436221 0.000497610 11 1 -0.000066009 0.001495302 -0.000093679 12 6 -0.000359838 -0.001975878 0.000021302 13 1 0.001767558 -0.001436221 -0.000497610 14 1 -0.000066009 0.001495302 0.000093679 15 6 0.036736272 0.037312977 0.012602098 16 6 0.036736272 0.037312977 -0.012602098 17 1 -0.000192150 -0.001674879 -0.002148051 18 1 -0.000192150 -0.001674879 0.002148051 19 6 0.003767679 0.006078924 -0.000108611 20 6 0.003767679 0.006078924 0.000108611 21 8 -0.009075952 0.003186891 0.000000000 22 8 -0.002201272 -0.001173501 -0.002214388 23 8 -0.002201272 -0.001173501 0.002214388 ------------------------------------------------------------------- Cartesian Forces: Max 0.041408452 RMS 0.013521739 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 = 0.000003710 at pt 19 Maximum DWI gradient std dev = 0.001958149 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07038 # 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 0.168177 1.264946 1.317919 2 6 0 1.441835 0.920190 0.674726 3 1 0 0.165305 1.211220 2.425480 4 1 0 2.278019 0.552547 1.283251 5 6 0 1.441835 0.920190 -0.674726 6 6 0 0.168177 1.264946 -1.317919 7 1 0 2.278019 0.552547 -1.283251 8 1 0 0.165305 1.211220 -2.425480 9 6 0 -0.527416 2.484487 0.761772 10 1 0 -0.050619 3.423916 1.144691 11 1 0 -1.585639 2.479431 1.138526 12 6 0 -0.527416 2.484487 -0.761772 13 1 0 -0.050619 3.423916 -1.144691 14 1 0 -1.585639 2.479431 -1.138526 15 6 0 -0.927175 -0.082184 0.755281 16 6 0 -0.927175 -0.082184 -0.755281 17 1 0 -1.880215 0.120014 1.276790 18 1 0 -1.880215 0.120014 -1.276790 19 6 0 -0.250404 -1.372066 -1.139906 20 6 0 -0.250404 -1.372066 1.139906 21 8 0 0.190851 -2.065835 0.000000 22 8 0 0.043452 -1.870039 2.215896 23 8 0 0.043452 -1.870039 -2.215896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467910 0.000000 3 H 1.108867 2.186177 0.000000 4 H 2.227139 1.097573 2.490401 0.000000 5 C 2.389916 1.349453 3.365340 2.160565 0.000000 6 C 2.635839 2.389916 3.743787 3.424184 1.467910 7 H 3.424184 2.160565 4.318808 2.566503 1.097573 8 H 3.743787 3.365340 4.850961 4.318808 2.186177 9 C 1.510109 2.516457 2.206580 3.445983 2.896292 10 H 2.176932 2.952445 2.565749 3.699529 3.436036 11 H 2.140800 3.436850 2.516031 4.319916 3.858071 12 C 2.509233 2.896292 3.501379 3.973032 2.516457 13 H 3.282297 3.436036 4.205802 4.422920 2.952445 14 H 3.253455 3.858071 4.168489 4.950327 3.436850 15 C 1.825135 2.573607 2.378228 3.309819 2.943108 16 C 2.704203 2.943108 3.603283 3.851203 2.573607 17 H 2.347014 3.469695 2.587349 4.180675 3.935063 18 H 3.498471 3.935063 4.368259 4.902225 3.469695 19 C 3.629043 3.378018 4.422461 3.996092 2.886955 20 C 2.675955 2.886955 2.915284 3.180819 3.378018 21 O 3.582112 3.307048 4.077094 3.585934 3.307048 22 O 3.263441 3.480813 3.090781 3.425206 4.254004 23 O 4.725626 4.254004 5.572376 4.806895 3.480813 6 7 8 9 10 6 C 0.000000 7 H 2.227139 0.000000 8 H 1.108867 2.490401 0.000000 9 C 2.509233 3.973032 3.501379 0.000000 10 H 3.282297 4.422920 4.205802 1.120932 0.000000 11 H 3.253455 4.950327 4.168489 1.123300 1.802325 12 C 1.510109 3.445983 2.206580 1.523545 2.178179 13 H 2.176932 3.699529 2.565749 2.178179 2.289382 14 H 2.140800 4.319916 2.516031 2.175085 2.908851 15 C 2.704203 3.851203 3.603283 2.597624 3.634931 16 C 1.825135 3.309819 2.378228 3.008165 4.083011 17 H 3.498471 4.902225 4.368259 2.772372 3.778974 18 H 2.347014 4.180675 2.587349 3.402431 4.486286 19 C 2.675955 3.180819 2.915284 4.308843 5.316084 20 C 3.629043 3.996092 4.422461 3.884936 4.800144 21 O 3.582112 3.585934 4.077094 4.669223 5.613020 22 O 4.725626 4.806895 5.572376 4.626258 5.402063 23 O 3.263441 3.425206 3.090781 5.306062 6.271232 11 12 13 14 15 11 H 0.000000 12 C 2.175085 0.000000 13 H 2.908851 1.120932 0.000000 14 H 2.277052 1.123300 1.802325 0.000000 15 C 2.672512 3.008165 4.083011 3.252990 0.000000 16 C 3.252990 2.597624 3.634931 2.672512 1.510562 17 H 2.381752 3.402431 4.486286 3.389303 1.105053 18 H 3.389303 2.772372 3.778974 2.381752 2.253549 19 C 4.669918 3.884936 4.800144 4.076381 2.390303 20 C 4.076381 4.308843 5.316084 4.669918 1.506570 21 O 5.011147 4.669223 5.613020 5.011147 2.399022 22 O 4.767866 5.306062 6.271232 5.729221 2.504384 23 O 5.729221 4.626258 5.402063 4.767866 3.600894 16 17 18 19 20 16 C 0.000000 17 H 2.253549 0.000000 18 H 1.105053 2.553580 0.000000 19 C 1.506570 3.274600 2.213894 0.000000 20 C 2.390303 2.213894 3.274600 2.279812 0.000000 21 O 2.399022 3.270695 3.270695 1.405492 1.405492 22 O 3.600894 2.922794 4.456418 3.405251 1.221508 23 O 2.504384 4.456418 2.922794 1.221508 3.405251 21 22 23 21 O 0.000000 22 O 2.229407 0.000000 23 O 2.229407 4.431791 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2796094 0.8793677 0.6613382 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9825999983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000145 0.000098 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104402574595 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036908295 -0.042785233 -0.015104552 2 6 0.000434605 -0.001260998 -0.002251613 3 1 -0.000875650 -0.001086961 -0.000860460 4 1 0.000791386 0.003809496 0.000850737 5 6 0.000434605 -0.001260998 0.002251613 6 6 -0.036908295 -0.042785233 0.015104552 7 1 0.000791386 0.003809496 -0.000850737 8 1 -0.000875650 -0.001086961 0.000860460 9 6 -0.000432251 -0.002769130 -0.000049747 10 1 0.001942466 -0.001627276 0.000519567 11 1 -0.000038587 0.001598895 -0.000058386 12 6 -0.000432251 -0.002769130 0.000049747 13 1 0.001942466 -0.001627276 -0.000519567 14 1 -0.000038587 0.001598895 0.000058386 15 6 0.037989748 0.038066314 0.012048695 16 6 0.037989748 0.038066314 -0.012048695 17 1 0.000114856 -0.001377490 -0.002170825 18 1 0.000114856 -0.001377490 0.002170825 19 6 0.004520171 0.006904336 -0.000089267 20 6 0.004520171 0.006904336 0.000089267 21 8 -0.009960119 0.003399172 0.000000000 22 8 -0.002558390 -0.001171538 -0.002434853 23 8 -0.002558390 -0.001171538 0.002434853 ------------------------------------------------------------------- Cartesian Forces: Max 0.042785233 RMS 0.013878197 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 = 0.000004304 at pt 28 Maximum DWI gradient std dev = 0.001619284 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32919 # 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 0.155921 1.250624 1.312846 2 6 0 1.441827 0.919820 0.674030 3 1 0 0.161635 1.206686 2.422047 4 1 0 2.281095 0.567779 1.286742 5 6 0 1.441827 0.919820 -0.674030 6 6 0 0.155921 1.250624 -1.312846 7 1 0 2.281095 0.567779 -1.286742 8 1 0 0.161635 1.206686 -2.422047 9 6 0 -0.527568 2.483438 0.761749 10 1 0 -0.042617 3.417200 1.146782 11 1 0 -1.585764 2.485906 1.138382 12 6 0 -0.527568 2.483438 -0.761749 13 1 0 -0.042617 3.417200 -1.146782 14 1 0 -1.585764 2.485906 -1.138382 15 6 0 -0.914422 -0.069523 0.759166 16 6 0 -0.914422 -0.069523 -0.759166 17 1 0 -1.879522 0.115190 1.268372 18 1 0 -1.879522 0.115190 -1.268372 19 6 0 -0.248788 -1.369653 -1.139934 20 6 0 -0.248788 -1.369653 1.139934 21 8 0 0.188273 -2.064965 0.000000 22 8 0 0.042773 -1.870327 2.215265 23 8 0 0.042773 -1.870327 -2.215265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473456 0.000000 3 H 1.110085 2.185577 0.000000 4 H 2.232335 1.097141 2.487816 0.000000 5 C 2.389699 1.348060 3.362570 2.161696 0.000000 6 C 2.625692 2.389699 3.735155 3.426441 1.473456 7 H 3.426441 2.161696 4.319193 2.573484 1.097141 8 H 3.735155 3.362570 4.844093 4.319193 2.185577 9 C 1.513504 2.516170 2.204922 3.440051 2.895666 10 H 2.181982 2.943463 2.560154 3.679460 3.428679 11 H 2.142389 3.440139 2.517459 4.319007 3.860541 12 C 2.508173 2.895666 3.498807 3.969213 2.516170 13 H 3.283784 3.428679 4.202930 4.409180 2.943463 14 H 3.250832 3.860541 4.167308 4.951064 3.440139 15 C 1.787452 2.556943 2.356222 3.300881 2.929976 16 C 2.679861 2.929976 3.592593 3.847495 2.556943 17 H 2.331141 3.468722 2.586243 4.185201 3.930868 18 H 3.477776 3.930868 4.356246 4.903486 3.468722 19 C 3.611893 3.374956 4.415165 4.005334 2.883909 20 C 2.656979 2.883909 2.906852 3.189906 3.374956 21 O 3.566194 3.306759 4.070715 3.600965 3.306759 22 O 3.250769 3.481045 3.086243 3.437528 4.253269 23 O 4.711762 4.253269 5.566579 4.818558 3.481045 6 7 8 9 10 6 C 0.000000 7 H 2.232335 0.000000 8 H 1.110085 2.487816 0.000000 9 C 2.508173 3.969213 3.498807 0.000000 10 H 3.283784 4.409180 4.202930 1.120419 0.000000 11 H 3.250832 4.951064 4.167308 1.123227 1.802410 12 C 1.513504 3.440051 2.204922 1.523499 2.179353 13 H 2.181982 3.679460 2.560154 2.179353 2.293563 14 H 2.142389 4.319007 2.517459 2.174922 2.910426 15 C 2.679861 3.847495 3.592593 2.582106 3.614903 16 C 1.787452 3.300881 2.356222 2.996740 4.068159 17 H 3.477776 4.903486 4.356246 2.773634 3.780513 18 H 2.331141 4.185201 2.586243 3.399673 4.484469 19 C 2.656979 3.189906 2.906852 4.305860 5.309005 20 C 3.611893 4.005334 4.415165 3.881630 4.791296 21 O 3.566194 3.600965 4.070715 4.666975 5.605581 22 O 4.711762 4.818558 5.566579 4.625285 5.395080 23 O 3.250769 3.437528 3.086243 5.305014 6.266465 11 12 13 14 15 11 H 0.000000 12 C 2.174922 0.000000 13 H 2.910426 1.120419 0.000000 14 H 2.276763 1.123227 1.802410 0.000000 15 C 2.669218 2.996740 4.068159 3.252938 0.000000 16 C 3.252938 2.582106 3.614903 2.669218 1.518332 17 H 2.392382 3.399673 4.484469 3.391026 1.106720 18 H 3.391026 2.773634 3.780513 2.392382 2.253098 19 C 4.673710 3.881630 4.791296 4.080790 2.395827 20 C 4.080790 4.305860 5.309005 4.673710 1.509434 21 O 5.015331 4.666975 5.605581 5.015331 2.402927 22 O 4.773739 5.305014 6.266465 5.733747 2.505862 23 O 5.733747 4.625285 5.395080 4.773739 3.606433 16 17 18 19 20 16 C 0.000000 17 H 2.253098 0.000000 18 H 1.106720 2.536745 0.000000 19 C 1.509434 3.265577 2.209197 0.000000 20 C 2.395827 2.209197 3.265577 2.279868 0.000000 21 O 2.402927 3.261536 3.261536 1.404966 1.404966 22 O 3.606433 2.921318 4.446710 3.404856 1.221483 23 O 2.505862 4.446710 2.921318 1.221483 3.404856 21 22 23 21 O 0.000000 22 O 2.228554 0.000000 23 O 2.228554 4.430531 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2828929 0.8823224 0.6627203 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3747319093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000163 0.000113 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113286883593 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036628543 -0.043185225 -0.015317205 2 6 -0.000448897 -0.000981640 -0.001813362 3 1 -0.000978295 -0.001202638 -0.000901117 4 1 0.000686715 0.003921027 0.000866311 5 6 -0.000448897 -0.000981640 0.001813362 6 6 -0.036628543 -0.043185225 0.015317205 7 1 0.000686715 0.003921027 -0.000866311 8 1 -0.000978295 -0.001202638 0.000901117 9 6 -0.000483236 -0.003538008 -0.000075612 10 1 0.002090872 -0.001799316 0.000529128 11 1 -0.000004455 0.001676103 -0.000018740 12 6 -0.000483236 -0.003538008 0.000075612 13 1 0.002090872 -0.001799316 -0.000529128 14 1 -0.000004455 0.001676103 0.000018740 15 6 0.038439306 0.037899224 0.011331634 16 6 0.038439306 0.037899224 -0.011331634 17 1 0.000384020 -0.001087775 -0.002162591 18 1 0.000384020 -0.001087775 0.002162591 19 6 0.005209705 0.007634797 -0.000071720 20 6 0.005209705 0.007634797 0.000071720 21 8 -0.010742227 0.003601081 0.000000000 22 8 -0.002896079 -0.001137089 -0.002620803 23 8 -0.002896079 -0.001137089 0.002620803 ------------------------------------------------------------------- Cartesian Forces: Max 0.043185225 RMS 0.013939271 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= -0.0026774595 Current lowest Hessian eigenvalue = 0.0002579978 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005287 at pt 28 Maximum DWI gradient std dev = 0.001435529 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58800 # 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 0.143828 1.236263 1.307749 2 6 0 1.441536 0.919547 0.673469 3 1 0 0.157582 1.201713 2.418488 4 1 0 2.283756 0.583452 1.290292 5 6 0 1.441536 0.919547 -0.673469 6 6 0 0.143828 1.236263 -1.307749 7 1 0 2.283756 0.583452 -1.290292 8 1 0 0.157582 1.201713 -2.418488 9 6 0 -0.527732 2.482132 0.761718 10 1 0 -0.034031 3.409815 1.148898 11 1 0 -1.585747 2.492673 1.138403 12 6 0 -0.527732 2.482132 -0.761718 13 1 0 -0.034031 3.409815 -1.148898 14 1 0 -1.585747 2.492673 -1.138403 15 6 0 -0.901598 -0.057013 0.762803 16 6 0 -0.901598 -0.057013 -0.762803 17 1 0 -1.877812 0.111442 1.259977 18 1 0 -1.877812 0.111442 -1.259977 19 6 0 -0.246944 -1.367002 -1.139957 20 6 0 -0.246944 -1.367002 1.139957 21 8 0 0.185498 -2.064041 0.000000 22 8 0 0.042008 -1.870605 2.214590 23 8 0 0.042008 -1.870605 -2.214590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478738 0.000000 3 H 1.111361 2.184776 0.000000 4 H 2.237354 1.096706 2.485092 0.000000 5 C 2.389473 1.346937 3.359814 2.163019 0.000000 6 C 2.615498 2.389473 3.726422 3.428596 1.478738 7 H 3.428596 2.163019 4.319480 2.580584 1.096706 8 H 3.726422 3.359814 4.836975 4.319480 2.184776 9 C 1.517015 2.515448 2.203183 3.433488 2.894729 10 H 2.186595 2.933389 2.554269 3.657931 3.420491 11 H 2.144452 3.443157 2.518807 4.317550 3.862906 12 C 2.507166 2.894729 3.496118 3.964870 2.515448 13 H 3.284978 3.420491 4.199842 4.394327 2.933389 14 H 3.248639 3.862906 4.166202 4.951437 3.443157 15 C 1.749984 2.540065 2.333998 3.291644 2.916646 16 C 2.655686 2.916646 3.581462 3.843420 2.540065 17 H 2.313987 3.466281 2.583345 4.188360 3.925471 18 H 3.456222 3.925471 4.343112 4.903602 3.466281 19 C 3.594573 3.371614 4.407320 4.014327 2.880431 20 C 2.637772 2.880431 2.897685 3.198642 3.371614 21 O 3.550204 3.306508 4.063867 3.616181 3.306508 22 O 3.238109 3.481189 3.081245 3.449950 4.252588 23 O 4.697858 4.252588 5.560387 4.830324 3.481189 6 7 8 9 10 6 C 0.000000 7 H 2.237354 0.000000 8 H 1.111361 2.485092 0.000000 9 C 2.507166 3.964870 3.496118 0.000000 10 H 3.284978 4.394327 4.199842 1.119931 0.000000 11 H 3.248639 4.951437 4.166202 1.123119 1.802521 12 C 1.517015 3.433488 2.203183 1.523437 2.180548 13 H 2.186595 3.657931 2.554269 2.180548 2.297796 14 H 2.144452 4.317550 2.518807 2.174848 2.912167 15 C 2.655686 3.843420 3.581462 2.566522 3.594529 16 C 1.749984 3.291644 2.333998 2.985163 4.052922 17 H 3.456222 4.903602 4.343112 2.773292 3.780361 18 H 2.313987 4.188360 2.583345 3.395605 4.481235 19 C 2.637772 3.198642 2.897685 4.302446 5.301148 20 C 3.594573 4.014327 4.407320 3.877852 4.781568 21 O 3.550204 3.616181 4.063867 4.664397 5.597434 22 O 4.697858 4.830324 5.560387 4.624041 5.387422 23 O 3.238109 3.449950 3.081245 5.303709 6.261124 11 12 13 14 15 11 H 0.000000 12 C 2.174848 0.000000 13 H 2.912167 1.119931 0.000000 14 H 2.276805 1.123119 1.802521 0.000000 15 C 2.666464 2.985163 4.052922 3.253236 0.000000 16 C 3.253236 2.566522 3.594529 2.666464 1.525607 17 H 2.402153 3.395605 4.481235 3.392313 1.108401 18 H 3.392313 2.773292 3.780361 2.402153 2.252335 19 C 4.677649 3.877852 4.781568 4.085276 2.401071 20 C 4.085276 4.302446 5.301148 4.677649 1.512246 21 O 5.019652 4.664397 5.597434 5.019652 2.406618 22 O 4.779744 5.303709 6.261124 5.738496 2.507427 23 O 5.738496 4.624041 5.387422 4.779744 3.611700 16 17 18 19 20 16 C 0.000000 17 H 2.252335 0.000000 18 H 1.108401 2.519953 0.000000 19 C 1.512246 3.256564 2.204526 0.000000 20 C 2.401071 2.204526 3.256564 2.279914 0.000000 21 O 2.406618 3.252310 3.252310 1.404411 1.404411 22 O 3.611700 2.919847 4.436985 3.404423 1.221452 23 O 2.507427 4.436985 2.919847 1.221452 3.404423 21 22 23 21 O 0.000000 22 O 2.227648 0.000000 23 O 2.227648 4.429180 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2863066 0.8853875 0.6641474 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7901537176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000181 0.000127 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122110466507 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035397152 -0.042368779 -0.015001232 2 6 -0.001238292 -0.000661910 -0.001438853 3 1 -0.001055842 -0.001293061 -0.000907887 4 1 0.000571583 0.003982458 0.000867787 5 6 -0.001238292 -0.000661910 0.001438853 6 6 -0.035397152 -0.042368779 0.015001232 7 1 0.000571583 0.003982458 -0.000867787 8 1 -0.001055842 -0.001293061 0.000907887 9 6 -0.000505420 -0.004249619 -0.000097293 10 1 0.002207032 -0.001944182 0.000524019 11 1 0.000036329 0.001723604 0.000024035 12 6 -0.000505420 -0.004249619 0.000097293 13 1 0.002207032 -0.001944182 -0.000524019 14 1 0.000036329 0.001723604 -0.000024035 15 6 0.037868648 0.036586217 0.010379619 16 6 0.037868648 0.036586217 -0.010379619 17 1 0.000601414 -0.000819219 -0.002122180 18 1 0.000601414 -0.000819219 0.002122180 19 6 0.005816188 0.008229531 -0.000060294 20 6 0.005816188 0.008229531 0.000060294 21 8 -0.011401413 0.003778745 0.000000000 22 8 -0.003203781 -0.001074412 -0.002763303 23 8 -0.003203781 -0.001074412 0.002763303 ------------------------------------------------------------------- Cartesian Forces: Max 0.042368779 RMS 0.013627050 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 = 0.000006522 at pt 19 Maximum DWI gradient std dev = 0.001400400 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84681 # 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 0.131908 1.221898 1.302679 2 6 0 1.440980 0.919385 0.673010 3 1 0 0.153125 1.196251 2.414852 4 1 0 2.286038 0.599834 1.293950 5 6 0 1.440980 0.919385 -0.673010 6 6 0 0.131908 1.221898 -1.302679 7 1 0 2.286038 0.599834 -1.293950 8 1 0 0.153125 1.196251 -2.414852 9 6 0 -0.527904 2.480546 0.761679 10 1 0 -0.024728 3.401651 1.151036 11 1 0 -1.585553 2.499813 1.138608 12 6 0 -0.527904 2.480546 -0.761679 13 1 0 -0.024728 3.401651 -1.151036 14 1 0 -1.585553 2.499813 -1.138608 15 6 0 -0.888709 -0.044724 0.766196 16 6 0 -0.888709 -0.044724 -0.766196 17 1 0 -1.875245 0.108600 1.251503 18 1 0 -1.875245 0.108600 -1.251503 19 6 0 -0.244840 -1.364078 -1.139979 20 6 0 -0.244840 -1.364078 1.139979 21 8 0 0.182469 -2.063044 0.000000 22 8 0 0.041141 -1.870873 2.213860 23 8 0 0.041141 -1.870873 -2.213860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483801 0.000000 3 H 1.112671 2.183858 0.000000 4 H 2.242167 1.096267 2.482226 0.000000 5 C 2.389253 1.346020 3.357099 2.164525 0.000000 6 C 2.605359 2.389253 3.717680 3.430703 1.483801 7 H 3.430703 2.164525 4.319750 2.587900 1.096267 8 H 3.717680 3.357099 4.829704 4.319750 2.183858 9 C 1.520601 2.514277 2.201408 3.426172 2.893452 10 H 2.190629 2.922063 2.548069 3.634589 3.411318 11 H 2.147012 3.445930 2.520134 4.315468 3.865180 12 C 2.506217 2.893452 3.493361 3.959919 2.514277 13 H 3.285815 3.411318 4.196544 4.378101 2.922063 14 H 3.246941 3.865180 4.165256 4.951411 3.445930 15 C 1.712835 2.523022 2.311602 3.282224 2.903149 16 C 2.631775 2.903149 3.569945 3.839098 2.523022 17 H 2.295804 3.462568 2.578886 4.190392 3.918988 18 H 3.433940 3.918988 4.328906 4.902745 3.462568 19 C 3.577120 3.367955 4.398918 4.023220 2.876500 20 C 2.618336 2.876500 2.887726 3.207179 3.367955 21 O 3.534173 3.306309 4.056522 3.631836 3.306309 22 O 3.225480 3.481280 3.075742 3.462685 4.251954 23 O 4.683965 4.251954 5.553806 4.842385 3.481280 6 7 8 9 10 6 C 0.000000 7 H 2.242167 0.000000 8 H 1.112671 2.482226 0.000000 9 C 2.506217 3.959919 3.493361 0.000000 10 H 3.285815 4.378101 4.196544 1.119473 0.000000 11 H 3.246941 4.951411 4.165256 1.122973 1.802677 12 C 1.520601 3.426172 2.201408 1.523359 2.181766 13 H 2.190629 3.634589 2.548069 2.181766 2.302073 14 H 2.147012 4.315468 2.520134 2.174876 2.914097 15 C 2.631775 3.839098 3.569945 2.550919 3.573803 16 C 1.712835 3.282224 2.311602 2.973478 4.037294 17 H 3.433940 4.902745 4.328906 2.771531 3.778716 18 H 2.295804 4.190392 2.578886 3.390333 4.476695 19 C 2.618336 3.207179 2.887726 4.298553 5.292388 20 C 3.577120 4.023220 4.398918 3.873547 4.770822 21 O 3.534173 3.631836 4.056522 4.661437 5.588444 22 O 4.683965 4.842385 5.553806 4.622498 5.378982 23 O 3.225480 3.462685 3.075742 5.302122 6.255108 11 12 13 14 15 11 H 0.000000 12 C 2.174876 0.000000 13 H 2.914097 1.119473 0.000000 14 H 2.277216 1.122973 1.802677 0.000000 15 C 2.664385 2.973478 4.037294 3.254003 0.000000 16 C 3.254003 2.550919 3.573803 2.664385 1.532393 17 H 2.411341 3.390333 4.476695 3.393295 1.110082 18 H 3.393295 2.771531 3.778716 2.411341 2.251193 19 C 4.681786 3.873547 4.770822 4.089885 2.405986 20 C 4.089885 4.298553 5.292388 4.681786 1.514918 21 O 5.024141 4.661437 5.588444 5.024141 2.410000 22 O 4.785937 5.302122 6.255108 5.743524 2.509019 23 O 5.743524 4.622498 5.378982 4.785937 3.616653 16 17 18 19 20 16 C 0.000000 17 H 2.251193 0.000000 18 H 1.110082 2.503005 0.000000 19 C 1.514918 3.247489 2.199872 0.000000 20 C 2.405986 2.199872 3.247489 2.279958 0.000000 21 O 2.410000 3.242913 3.242913 1.403816 1.403816 22 O 3.616653 2.918387 4.427142 3.403948 1.221412 23 O 2.509019 4.427142 2.918387 1.221412 3.403948 21 22 23 21 O 0.000000 22 O 2.226675 0.000000 23 O 2.226675 4.427720 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2898407 0.8885678 0.6656226 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2290865449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000199 0.000141 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130617064285 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.39D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032999077 -0.040060282 -0.014034161 2 6 -0.001902586 -0.000284626 -0.001111357 3 1 -0.001102090 -0.001350614 -0.000871619 4 1 0.000450975 0.003985898 0.000850911 5 6 -0.001902586 -0.000284626 0.001111357 6 6 -0.032999077 -0.040060282 0.014034161 7 1 0.000450975 0.003985898 -0.000850911 8 1 -0.001102090 -0.001350614 0.000871619 9 6 -0.000487361 -0.004866289 -0.000111683 10 1 0.002281864 -0.002050150 0.000500074 11 1 0.000083917 0.001735751 0.000068972 12 6 -0.000487361 -0.004866289 0.000111683 13 1 0.002281864 -0.002050150 -0.000500074 14 1 0.000083917 0.001735751 -0.000068972 15 6 0.036026055 0.033872319 0.009108067 16 6 0.036026055 0.033872319 -0.009108067 17 1 0.000753680 -0.000582092 -0.002043647 18 1 0.000753680 -0.000582092 0.002043647 19 6 0.006313995 0.008635518 -0.000059671 20 6 0.006313995 0.008635518 0.000059671 21 8 -0.011903396 0.003905295 0.000000000 22 8 -0.003467674 -0.000988082 -0.002848121 23 8 -0.003467674 -0.000988082 0.002848121 ------------------------------------------------------------------- Cartesian Forces: Max 0.040060282 RMS 0.012853878 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 = 0.000007863 at pt 19 Maximum DWI gradient std dev = 0.001534411 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10563 # 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 0.120188 1.207574 1.297707 2 6 0 1.440158 0.919368 0.672632 3 1 0 0.148198 1.190195 2.411204 4 1 0 2.287984 0.617360 1.297782 5 6 0 1.440158 0.919368 -0.672632 6 6 0 0.120188 1.207574 -1.297707 7 1 0 2.287984 0.617360 -1.297782 8 1 0 0.148198 1.190195 -2.411204 9 6 0 -0.528072 2.478628 0.761634 10 1 0 -0.014466 3.392509 1.153188 11 1 0 -1.585129 2.507474 1.139037 12 6 0 -0.528072 2.478628 -0.761634 13 1 0 -0.014466 3.392509 -1.153188 14 1 0 -1.585129 2.507474 -1.139037 15 6 0 -0.875766 -0.032768 0.769315 16 6 0 -0.875766 -0.032768 -0.769315 17 1 0 -1.871951 0.106499 1.242808 18 1 0 -1.871951 0.106499 -1.242808 19 6 0 -0.242411 -1.360817 -1.140005 20 6 0 -0.242411 -1.360817 1.140005 21 8 0 0.179090 -2.061946 0.000000 22 8 0 0.040140 -1.871136 2.213060 23 8 0 0.040140 -1.871136 -2.213060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488657 0.000000 3 H 1.113985 2.182920 0.000000 4 H 2.246707 1.095824 2.479220 0.000000 5 C 2.389062 1.345265 3.354483 2.166230 0.000000 6 C 2.595413 2.389062 3.709057 3.432820 1.488657 7 H 3.432820 2.166230 4.320116 2.595564 1.095824 8 H 3.709057 3.354483 4.822408 4.320116 2.182920 9 C 1.524202 2.512596 2.199655 3.417886 2.891771 10 H 2.193845 2.909174 2.541506 3.608827 3.400879 11 H 2.150121 3.448474 2.521519 4.312625 3.867374 12 C 2.505335 2.891771 3.490602 3.954198 2.512596 13 H 3.286176 3.400879 4.193034 4.360044 2.909174 14 H 3.245853 3.867374 4.164596 4.950921 3.448474 15 C 1.676178 2.505876 2.289092 3.272806 2.889512 16 C 2.608247 2.889512 3.558067 3.834693 2.505876 17 H 2.276840 3.457733 2.573043 4.191546 3.911487 18 H 3.411041 3.911487 4.313606 4.901085 3.457733 19 C 3.559572 3.363917 4.389912 4.032232 2.872058 20 C 2.598651 2.872058 2.876836 3.215739 3.363917 21 O 3.518135 3.306200 4.048615 3.648336 3.306200 22 O 3.212902 3.481362 3.069639 3.476083 4.251374 23 O 4.670156 4.251374 5.546823 4.855042 3.481362 6 7 8 9 10 6 C 0.000000 7 H 2.246707 0.000000 8 H 1.113985 2.479220 0.000000 9 C 2.505335 3.954198 3.490602 0.000000 10 H 3.286176 4.360044 4.193034 1.119055 0.000000 11 H 3.245853 4.950921 4.164596 1.122780 1.802906 12 C 1.524202 3.417886 2.199655 1.523268 2.183005 13 H 2.193845 3.608827 2.541506 2.183005 2.306376 14 H 2.150121 4.312625 2.521519 2.175029 2.916258 15 C 2.608247 3.834693 3.558067 2.535362 3.552706 16 C 1.676178 3.272806 2.289092 2.961724 4.021241 17 H 3.411041 4.901085 4.313606 2.768490 3.775731 18 H 2.276840 4.191546 2.573043 3.383902 4.470896 19 C 2.598651 3.215739 2.876836 4.294086 5.282500 20 C 3.559572 4.032232 4.389912 3.868605 4.758807 21 O 3.518135 3.648336 4.048615 4.658001 5.578386 22 O 4.670156 4.855042 5.546823 4.620601 5.369569 23 O 3.212902 3.476083 3.069639 5.300200 6.248245 11 12 13 14 15 11 H 0.000000 12 C 2.175029 0.000000 13 H 2.916258 1.119055 0.000000 14 H 2.278073 1.122780 1.802906 0.000000 15 C 2.663216 2.961724 4.021241 3.255431 0.000000 16 C 3.255431 2.535362 3.552706 2.663216 1.538630 17 H 2.420272 3.383902 4.470896 3.394132 1.111744 18 H 3.394132 2.768490 3.775731 2.420272 2.249537 19 C 4.686214 3.868605 4.758807 4.094700 2.410468 20 C 4.094700 4.294086 5.282500 4.686214 1.517322 21 O 5.028864 4.658001 5.578386 5.028864 2.412909 22 O 4.792416 5.300200 6.248245 5.748937 2.510554 23 O 5.748937 4.620601 5.369569 4.792416 3.621194 16 17 18 19 20 16 C 0.000000 17 H 2.249537 0.000000 18 H 1.111744 2.485615 0.000000 19 C 1.517322 3.238242 2.195219 0.000000 20 C 2.410468 2.195219 3.238242 2.280010 0.000000 21 O 2.412909 3.233186 3.233186 1.403159 1.403159 22 O 3.621194 2.916937 4.417030 3.403426 1.221355 23 O 2.510554 4.417030 2.916937 1.221355 3.403426 21 22 23 21 O 0.000000 22 O 2.225613 0.000000 23 O 2.225613 4.426121 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2934929 0.8918785 0.6671529 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6931097957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000219 0.000157 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138496694997 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.57D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029230265 -0.035990727 -0.012297359 2 6 -0.002402142 0.000175729 -0.000816468 3 1 -0.001108213 -0.001364650 -0.000782128 4 1 0.000329928 0.003916414 0.000807934 5 6 -0.002402142 0.000175729 0.000816468 6 6 -0.029230265 -0.035990727 0.012297359 7 1 0.000329928 0.003916414 -0.000807934 8 1 -0.001108213 -0.001364650 0.000782128 9 6 -0.000411117 -0.005338537 -0.000113171 10 1 0.002300663 -0.002099801 0.000450660 11 1 0.000138520 0.001703401 0.000114913 12 6 -0.000411117 -0.005338537 0.000113171 13 1 0.002300663 -0.002099801 -0.000450660 14 1 0.000138520 0.001703401 -0.000114913 15 6 0.032654852 0.029522403 0.007443674 16 6 0.032654852 0.029522403 -0.007443674 17 1 0.000826673 -0.000386143 -0.001915964 18 1 0.000826673 -0.000386143 0.001915964 19 6 0.006664257 0.008778079 -0.000075001 20 6 0.006664257 0.008778079 0.000075001 21 8 -0.012191682 0.003934878 0.000000000 22 8 -0.003667315 -0.000883606 -0.002851911 23 8 -0.003667315 -0.000883606 0.002851911 ------------------------------------------------------------------- Cartesian Forces: Max 0.035990727 RMS 0.011537558 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 = 0.000009134 at pt 19 Maximum DWI gradient std dev = 0.001895270 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36442 # 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 0.108733 1.193366 1.292948 2 6 0 1.439046 0.919571 0.672322 3 1 0 0.142675 1.183357 2.407651 4 1 0 2.289654 0.636758 1.301877 5 6 0 1.439046 0.919571 -0.672322 6 6 0 0.108733 1.193366 -1.292948 7 1 0 2.289654 0.636758 -1.301877 8 1 0 0.142675 1.183357 -2.407651 9 6 0 -0.528213 2.476277 0.761585 10 1 0 -0.002832 3.382056 1.155316 11 1 0 -1.584370 2.515910 1.139765 12 6 0 -0.528213 2.476277 -0.761585 13 1 0 -0.002832 3.382056 -1.155316 14 1 0 -1.584370 2.515910 -1.139765 15 6 0 -0.862794 -0.021346 0.772080 16 6 0 -0.862794 -0.021346 -0.772080 17 1 0 -1.868046 0.104966 1.233693 18 1 0 -1.868046 0.104966 -1.233693 19 6 0 -0.239530 -1.357110 -1.140046 20 6 0 -0.239530 -1.357110 1.140046 21 8 0 0.175187 -2.060710 0.000000 22 8 0 0.038948 -1.871401 2.212165 23 8 0 0.038948 -1.871401 -2.212165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493275 0.000000 3 H 1.115265 2.182092 0.000000 4 H 2.250845 1.095380 2.476090 0.000000 5 C 2.388929 1.344644 3.352073 2.168174 0.000000 6 C 2.585896 2.388929 3.700768 3.435017 1.493275 7 H 3.435017 2.168174 4.320751 2.603755 1.095380 8 H 3.700768 3.352073 4.815302 4.320751 2.182092 9 C 1.527714 2.510261 2.198015 3.408243 2.889555 10 H 2.195850 2.894154 2.534521 3.579613 3.388673 11 H 2.153877 3.450774 2.523077 4.308776 3.869496 12 C 2.504529 2.889555 3.487949 3.947414 2.510261 13 H 3.285850 3.388673 4.189294 4.339349 2.894154 14 H 3.245584 3.869496 4.164438 4.949837 3.450774 15 C 1.640333 2.488723 2.266576 3.263696 2.875777 16 C 2.585292 2.875777 3.545838 3.830448 2.488723 17 H 2.257384 3.451894 2.565951 4.192126 3.902990 18 H 3.387652 3.902990 4.297128 4.898815 3.451894 19 C 3.541987 3.359401 4.380206 4.041692 2.866996 20 C 2.578681 2.866996 2.864765 3.224667 3.359401 21 O 3.502162 3.306272 4.040026 3.666359 3.306272 22 O 3.200411 3.481511 3.062764 3.490726 4.250890 23 O 4.656553 4.250890 5.539405 4.868782 3.481511 6 7 8 9 10 6 C 0.000000 7 H 2.250845 0.000000 8 H 1.115265 2.476090 0.000000 9 C 2.504529 3.947414 3.487949 0.000000 10 H 3.285850 4.339349 4.189294 1.118698 0.000000 11 H 3.245584 4.949837 4.164438 1.122523 1.803251 12 C 1.527714 3.408243 2.198015 1.523169 2.184254 13 H 2.195850 3.579613 2.534521 2.184254 2.310631 14 H 2.153877 4.308776 2.523077 2.175355 2.918710 15 C 2.585292 3.830448 3.545838 2.519956 3.531225 16 C 1.640333 3.263696 2.266576 2.949949 4.004690 17 H 3.387652 4.898815 4.297128 2.764264 3.771536 18 H 2.257384 4.192126 2.565951 3.376300 4.463822 19 C 2.578681 3.224667 2.864765 4.288869 5.271092 20 C 3.541987 4.041692 4.380206 3.862827 4.745098 21 O 3.502162 3.666359 4.040026 4.653927 5.566880 22 O 4.656553 4.868782 5.539405 4.618243 5.358871 23 O 3.200411 3.490726 3.062764 5.297846 6.240232 11 12 13 14 15 11 H 0.000000 12 C 2.175355 0.000000 13 H 2.918710 1.118698 0.000000 14 H 2.279531 1.122523 1.803251 0.000000 15 C 2.663368 2.949949 4.004690 3.257836 0.000000 16 C 3.257836 2.519956 3.531225 2.663368 1.544161 17 H 2.429392 3.376300 4.463822 3.395059 1.113361 18 H 3.395059 2.764264 3.771536 2.429392 2.247135 19 C 4.691100 3.862827 4.745098 4.099863 2.414322 20 C 4.099863 4.288869 5.271092 4.691100 1.519250 21 O 5.033940 4.653927 5.566880 5.033940 2.415061 22 O 4.799344 5.297846 6.240232 5.754920 2.511909 23 O 5.754920 4.618243 5.358871 4.799344 3.625130 16 17 18 19 20 16 C 0.000000 17 H 2.247135 0.000000 18 H 1.113361 2.467386 0.000000 19 C 1.519250 3.228679 2.190548 0.000000 20 C 2.414322 2.190548 3.228679 2.280092 0.000000 21 O 2.415061 3.222880 3.222880 1.402408 1.402408 22 O 3.625130 2.915487 4.406427 3.402847 1.221264 23 O 2.511909 4.406427 2.915487 1.221264 3.402847 21 22 23 21 O 0.000000 22 O 2.224427 0.000000 23 O 2.224427 4.424331 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2972662 0.8953479 0.6687504 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1853070472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000247 0.000180 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145396263620 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.49D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023958364 -0.029969493 -0.009709317 2 6 -0.002679709 0.000756181 -0.000541541 3 1 -0.001060905 -0.001319344 -0.000630116 4 1 0.000213973 0.003748198 0.000725635 5 6 -0.002679709 0.000756181 0.000541541 6 6 -0.023958364 -0.029969493 0.009709317 7 1 0.000213973 0.003748198 -0.000725635 8 1 -0.001060905 -0.001319344 0.000630116 9 6 -0.000248623 -0.005593036 -0.000092337 10 1 0.002238855 -0.002066338 0.000365938 11 1 0.000200120 0.001611764 0.000159645 12 6 -0.000248623 -0.005593036 0.000092337 13 1 0.002238855 -0.002066338 -0.000365938 14 1 0.000200120 0.001611764 -0.000159645 15 6 0.027541887 0.023405364 0.005362750 16 6 0.027541887 0.023405364 -0.005362750 17 1 0.000805693 -0.000242823 -0.001721828 18 1 0.000805693 -0.000242823 0.001721828 19 6 0.006801046 0.008544054 -0.000111752 20 6 0.006801046 0.008544054 0.000111752 21 8 -0.012169754 0.003789152 0.000000000 22 8 -0.003769095 -0.000769102 -0.002734842 23 8 -0.003769095 -0.000769102 0.002734842 ------------------------------------------------------------------- Cartesian Forces: Max 0.029969493 RMS 0.009626925 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 = 0.000010068 at pt 19 Maximum DWI gradient std dev = 0.002637817 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62318 # 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 0.097697 1.179428 1.288634 2 6 0 1.437587 0.920183 0.672075 3 1 0 0.136344 1.175407 2.404409 4 1 0 2.291149 0.659324 1.306338 5 6 0 1.437587 0.920183 -0.672075 6 6 0 0.097697 1.179428 -1.288634 7 1 0 2.291149 0.659324 -1.306338 8 1 0 0.136344 1.175407 -2.404409 9 6 0 -0.528267 2.473302 0.761542 10 1 0 0.010899 3.369737 1.157293 11 1 0 -1.583065 2.525552 1.140953 12 6 0 -0.528267 2.473302 -0.761542 13 1 0 0.010899 3.369737 -1.157293 14 1 0 -1.583065 2.525552 -1.140953 15 6 0 -0.849884 -0.010849 0.774325 16 6 0 -0.849884 -0.010849 -0.774325 17 1 0 -1.863668 0.103759 1.223889 18 1 0 -1.863668 0.103759 -1.223889 19 6 0 -0.235964 -1.352770 -1.140122 20 6 0 -0.235964 -1.352770 1.140122 21 8 0 0.170440 -2.059295 0.000000 22 8 0 0.037457 -1.871687 2.211139 23 8 0 0.037457 -1.871687 -2.211139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497550 0.000000 3 H 1.116451 2.181594 0.000000 4 H 2.254341 1.094946 2.472910 0.000000 5 C 2.388910 1.344151 3.350094 2.170423 0.000000 6 C 2.577267 2.388910 3.693247 3.437385 1.497550 7 H 3.437385 2.170423 4.321941 2.612677 1.094946 8 H 3.693247 3.350094 4.808818 4.321941 2.181594 9 C 1.530937 2.506943 2.196646 3.396532 2.886523 10 H 2.195960 2.875967 2.527077 3.545151 3.373772 11 H 2.158431 3.452738 2.524991 4.303452 3.871514 12 C 2.503829 2.886523 3.485610 3.939004 2.506943 13 H 3.284440 3.373772 4.185276 4.314552 2.875967 14 H 3.246522 3.871514 4.165195 4.947887 3.452738 15 C 1.605984 2.471801 2.244331 3.255497 2.862065 16 C 2.563293 2.862065 3.533299 3.826798 2.471801 17 H 2.237903 3.445189 2.557754 4.192608 3.893522 18 H 3.364044 3.893522 4.279372 4.896245 3.445189 19 C 3.524516 3.354273 4.369668 4.052159 2.861146 20 C 2.558401 2.861146 2.851090 3.234572 3.354273 21 O 3.486430 3.306756 4.030588 3.687115 3.306756 22 O 3.188094 3.481898 3.054818 3.507678 4.250626 23 O 4.643419 4.250626 5.531532 4.884444 3.481898 6 7 8 9 10 6 C 0.000000 7 H 2.254341 0.000000 8 H 1.116451 2.472910 0.000000 9 C 2.503829 3.939004 3.485610 0.000000 10 H 3.284440 4.314552 4.185276 1.118443 0.000000 11 H 3.246522 4.947887 4.165195 1.122178 1.803785 12 C 1.530937 3.396532 2.196646 1.523083 2.185457 13 H 2.195960 3.545151 2.527077 2.185457 2.314585 14 H 2.158431 4.303452 2.524991 2.175963 2.921524 15 C 2.563293 3.826798 3.533299 2.504916 3.509412 16 C 1.605984 3.255497 2.244331 2.938253 3.987538 17 H 3.364044 4.896245 4.279372 2.758948 3.766305 18 H 2.237903 4.192608 2.557754 3.367486 4.455406 19 C 2.558401 3.234572 2.851090 4.282592 5.257484 20 C 3.524516 4.052159 4.369668 3.855852 4.728987 21 O 3.486430 3.687115 4.030588 4.648932 5.553302 22 O 4.643419 4.884444 5.531532 4.615225 5.346384 23 O 3.188094 3.507678 3.054818 5.294884 6.230535 11 12 13 14 15 11 H 0.000000 12 C 2.175963 0.000000 13 H 2.921524 1.118443 0.000000 14 H 2.281906 1.122178 1.803785 0.000000 15 C 2.665577 2.938253 3.987538 3.261775 0.000000 16 C 3.261775 2.504916 3.509412 2.665577 1.548650 17 H 2.439405 3.367486 4.455406 3.396513 1.114900 18 H 3.396513 2.758948 3.766305 2.439405 2.243603 19 C 4.696741 3.855852 4.728987 4.105614 2.417180 20 C 4.105614 4.282592 5.257484 4.696741 1.520348 21 O 5.039581 4.648932 5.553302 5.039581 2.415941 22 O 4.806985 5.294884 6.230535 5.761799 2.512872 23 O 5.761799 4.615225 5.346384 4.806985 3.628097 16 17 18 19 20 16 C 0.000000 17 H 2.243603 0.000000 18 H 1.114900 2.447778 0.000000 19 C 1.520348 3.218610 2.185844 0.000000 20 C 2.417180 2.185844 3.218610 2.280245 0.000000 21 O 2.415941 3.211589 3.211589 1.401506 1.401506 22 O 3.628097 2.913988 4.395007 3.402203 1.221110 23 O 2.512872 4.395007 2.913988 1.221110 3.402203 21 22 23 21 O 0.000000 22 O 2.223065 0.000000 23 O 2.223065 4.422278 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.3011575 0.8990188 0.6704294 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7094764586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000288 0.000214 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150952774287 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017250111 -0.022040109 -0.006303241 2 6 -0.002645211 0.001509377 -0.000275546 3 1 -0.000939619 -0.001190397 -0.000412774 4 1 0.000108636 0.003436337 0.000581468 5 6 -0.002645211 0.001509377 0.000275546 6 6 -0.017250111 -0.022040109 0.006303241 7 1 0.000108636 0.003436337 -0.000581468 8 1 -0.000939619 -0.001190397 0.000412774 9 6 0.000042482 -0.005506943 -0.000034945 10 1 0.002053570 -0.001907063 0.000232753 11 1 0.000267624 0.001436259 0.000197624 12 6 0.000042482 -0.005506943 0.000034945 13 1 0.002053570 -0.001907063 -0.000232753 14 1 0.000267624 0.001436259 -0.000197624 15 6 0.020625158 0.015676772 0.002970499 16 6 0.020625158 0.015676772 -0.002970499 17 1 0.000678813 -0.000166772 -0.001435298 18 1 0.000678813 -0.000166772 0.001435298 19 6 0.006601030 0.007748290 -0.000174256 20 6 0.006601030 0.007748290 0.000174256 21 8 -0.011661359 0.003327344 0.000000000 22 8 -0.003711694 -0.000659423 -0.002425572 23 8 -0.003711694 -0.000659423 0.002425572 ------------------------------------------------------------------- Cartesian Forces: Max 0.022040109 RMS 0.007157138 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 = 0.000010168 at pt 19 Maximum DWI gradient std dev = 0.004181272 at pt 73 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 = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 3.88180 # 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 0.087492 1.166175 1.285302 2 6 0 1.435683 0.921729 0.671908 3 1 0 0.128914 1.165810 2.401989 4 1 0 2.292741 0.687523 1.311182 5 6 0 1.435683 0.921729 -0.671908 6 6 0 0.087492 1.166175 -1.285302 7 1 0 2.292741 0.687523 -1.311182 8 1 0 0.128914 1.165810 -2.401989 9 6 0 -0.528050 2.469330 0.761537 10 1 0 0.027991 3.354703 1.158682 11 1 0 -1.580732 2.537121 1.142944 12 6 0 -0.528050 2.469330 -0.761537 13 1 0 0.027991 3.354703 -1.158682 14 1 0 -1.580732 2.537121 -1.142944 15 6 0 -0.837388 -0.002154 0.775716 16 6 0 -0.837388 -0.002154 -0.775716 17 1 0 -1.859093 0.102350 1.213130 18 1 0 -1.859093 0.102350 -1.213130 19 6 0 -0.231261 -1.347521 -1.140284 20 6 0 -0.231261 -1.347521 1.140284 21 8 0 0.164208 -2.057711 0.000000 22 8 0 0.035447 -1.872043 2.209952 23 8 0 0.035447 -1.872043 -2.209952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501207 0.000000 3 H 1.117455 2.181834 0.000000 4 H 2.256745 1.094564 2.469973 0.000000 5 C 2.389151 1.343817 3.349039 2.173027 0.000000 6 C 2.570604 2.389151 3.687524 3.440052 1.501207 7 H 3.440052 2.173027 4.324181 2.622364 1.094564 8 H 3.687524 3.349039 4.803978 4.324181 2.181834 9 C 1.533439 2.501869 2.195871 3.381391 2.882027 10 H 2.192995 2.852702 2.519375 3.502313 3.354403 11 H 2.163962 3.454001 2.527563 4.295708 3.873233 12 C 2.503329 2.882027 3.484058 3.927831 2.501869 13 H 3.281197 3.354403 4.180887 4.282892 2.852702 14 H 3.249437 3.873233 4.167725 4.944445 3.454001 15 C 1.574826 2.455848 2.223206 3.249629 2.848864 16 C 2.543264 2.848864 3.520751 3.824723 2.455848 17 H 2.219488 3.438001 2.548824 4.194016 3.883336 18 H 3.341120 3.883336 4.260541 4.894109 3.438001 19 C 3.507669 3.348468 4.358240 4.064687 2.854395 20 C 2.537972 2.854395 2.835218 3.246721 3.348468 21 O 3.471502 3.308348 4.020184 3.712972 3.308348 22 O 3.176233 3.483016 3.045351 3.529100 4.250993 23 O 4.631445 4.250993 5.523340 4.903585 3.483016 6 7 8 9 10 6 C 0.000000 7 H 2.256745 0.000000 8 H 1.117455 2.469973 0.000000 9 C 2.503329 3.927831 3.484058 0.000000 10 H 3.281197 4.282892 4.180887 1.118388 0.000000 11 H 3.249437 4.944445 4.167725 1.121698 1.804627 12 C 1.533439 3.381391 2.195871 1.523074 2.186392 13 H 2.192995 3.502313 2.519375 2.186392 2.317364 14 H 2.163962 4.295708 2.527563 2.177104 2.924707 15 C 2.543264 3.824723 3.520751 2.490808 3.487697 16 C 1.574826 3.249629 2.223206 2.926955 3.969794 17 H 3.341120 4.894109 4.260541 2.752854 3.760565 18 H 2.219488 4.194016 2.548824 3.357615 4.445715 19 C 2.537972 3.246721 2.835218 4.274735 5.240550 20 C 3.507669 4.064687 4.358240 3.847062 4.709401 21 O 3.471502 3.712972 4.020184 4.642548 5.536725 22 O 4.631445 4.903585 5.523340 4.611177 5.331425 23 O 3.176233 3.529100 3.045351 5.291010 6.218249 11 12 13 14 15 11 H 0.000000 12 C 2.177104 0.000000 13 H 2.924707 1.118388 0.000000 14 H 2.285887 1.121698 1.804627 0.000000 15 C 2.671204 2.926955 3.969794 3.268292 0.000000 16 C 3.268292 2.490808 3.487697 2.671204 1.551432 17 H 2.451636 3.357615 4.445715 3.399511 1.116303 18 H 3.399511 2.752854 3.760565 2.451636 2.238373 19 C 4.703684 3.847062 4.709401 4.112362 2.418359 20 C 4.112362 4.274735 5.240550 4.703684 1.519971 21 O 5.046148 4.642548 5.536725 5.046148 2.414590 22 O 4.815731 5.291010 6.218249 5.770153 2.513038 23 O 5.770153 4.611177 5.331425 4.815731 3.629400 16 17 18 19 20 16 C 0.000000 17 H 2.238373 0.000000 18 H 1.116303 2.426261 0.000000 19 C 1.519971 3.207884 2.181117 0.000000 20 C 2.418359 2.181117 3.207884 2.280568 0.000000 21 O 2.414590 3.198640 3.198640 1.400362 1.400362 22 O 3.629400 2.912243 4.382351 3.401520 1.220838 23 O 2.513038 4.382351 2.912243 1.220838 3.401520 21 22 23 21 O 0.000000 22 O 2.221473 0.000000 23 O 2.221473 4.419904 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.3050904 0.9029131 0.6721786 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2627797825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000358 0.000273 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.154879751892 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009707220 -0.012900662 -0.002449398 2 6 -0.002152548 0.002492053 -0.000014892 3 1 -0.000714945 -0.000942830 -0.000151669 4 1 0.000014717 0.002902972 0.000339682 5 6 -0.002152548 0.002492053 0.000014892 6 6 -0.009707220 -0.012900662 0.002449398 7 1 0.000014717 0.002902972 -0.000339682 8 1 -0.000714945 -0.000942830 0.000151669 9 6 0.000509682 -0.004852119 0.000072889 10 1 0.001670197 -0.001556097 0.000042304 11 1 0.000335057 0.001136780 0.000212971 12 6 0.000509682 -0.004852119 -0.000072889 13 1 0.001670197 -0.001556097 -0.000042304 14 1 0.000335057 0.001136780 -0.000212971 15 6 0.012318250 0.007256289 0.000688617 16 6 0.012318250 0.007256289 -0.000688617 17 1 0.000450350 -0.000171655 -0.001021973 18 1 0.000450350 -0.000171655 0.001021973 19 6 0.005812830 0.006076663 -0.000258676 20 6 0.005812830 0.006076663 0.000258676 21 8 -0.010325820 0.002288612 0.000000000 22 8 -0.003373462 -0.000585699 -0.001798167 23 8 -0.003373462 -0.000585699 0.001798167 ------------------------------------------------------------------- Cartesian Forces: Max 0.012900662 RMS 0.004392847 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 = 0.000008437 at pt 33 Maximum DWI gradient std dev = 0.007696763 at pt 49 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 = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13988 # 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 0.079299 1.154816 1.284262 2 6 0 1.433357 0.925919 0.671876 3 1 0 0.120535 1.154186 2.401616 4 1 0 2.295292 0.725441 1.315671 5 6 0 1.433357 0.925919 -0.671876 6 6 0 0.079299 1.154816 -1.284262 7 1 0 2.295292 0.725441 -1.315671 8 1 0 0.120535 1.154186 -2.401616 9 6 0 -0.526931 2.463857 0.761673 10 1 0 0.049790 3.336636 1.158069 11 1 0 -1.576273 2.551207 1.146341 12 6 0 -0.526931 2.463857 -0.761673 13 1 0 0.049790 3.336636 -1.158069 14 1 0 -1.576273 2.551207 -1.146341 15 6 0 -0.826693 0.002767 0.775774 16 6 0 -0.826693 0.002767 -0.775774 17 1 0 -1.855109 0.099246 1.202040 18 1 0 -1.855109 0.099246 -1.202040 19 6 0 -0.224818 -1.341413 -1.140645 20 6 0 -0.224818 -1.341413 1.140645 21 8 0 0.155363 -2.056493 0.000000 22 8 0 0.032525 -1.872653 2.208775 23 8 0 0.032525 -1.872653 -2.208775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503623 0.000000 3 H 1.118115 2.183485 0.000000 4 H 2.257426 1.094347 2.468332 0.000000 5 C 2.390050 1.343752 3.349919 2.175653 0.000000 6 C 2.568524 2.390050 3.686108 3.443056 1.503623 7 H 3.443056 2.175653 4.328003 2.631342 1.094347 8 H 3.686108 3.349919 4.803231 4.328003 2.183485 9 C 1.534341 2.493200 2.196329 3.360647 2.874551 10 H 2.185665 2.821736 2.512866 3.447528 3.327839 11 H 2.170219 3.453195 2.531115 4.283820 3.873674 12 C 2.503389 2.874551 3.484372 3.911827 2.493200 13 H 3.275086 3.327839 4.176056 4.240284 2.821736 14 H 3.255558 3.873674 4.173586 4.938010 3.453195 15 C 1.551322 2.443528 2.205985 3.249698 2.838261 16 C 2.528198 2.838261 3.509816 3.826642 2.443528 17 H 2.205204 3.431978 2.540679 4.198912 3.874140 18 H 3.322328 3.874140 4.242924 4.894571 3.431978 19 C 3.493397 3.342988 4.346826 4.081217 2.847821 20 C 2.518783 2.847821 2.817326 3.263966 3.342988 21 O 3.459425 3.313528 4.009667 3.748259 3.313528 22 O 3.165830 3.486602 3.034252 3.559191 4.253526 23 O 4.622668 4.253526 5.515904 4.928684 3.486602 6 7 8 9 10 6 C 0.000000 7 H 2.257426 0.000000 8 H 1.118115 2.468332 0.000000 9 C 2.503389 3.911827 3.484372 0.000000 10 H 3.275086 4.240284 4.176056 1.118695 0.000000 11 H 3.255558 4.938010 4.173586 1.121034 1.805856 12 C 1.534341 3.360647 2.196329 1.523346 2.186266 13 H 2.185665 3.447528 2.512866 2.186266 2.316139 14 H 2.170219 4.283820 2.531115 2.179281 2.927676 15 C 2.528198 3.826642 3.509816 2.479319 3.468292 16 C 1.551322 3.249698 2.205985 2.917287 3.952550 17 H 3.322328 4.894571 4.242924 2.747611 3.756497 18 H 2.205204 4.198912 2.540679 3.348375 4.436153 19 C 2.518783 3.263966 2.817326 4.264993 5.219543 20 C 3.493397 4.081217 4.346826 3.836010 4.686133 21 O 3.459425 3.748259 4.009667 4.634570 5.517074 22 O 4.622668 4.928684 5.515904 4.605693 5.314223 23 O 3.165830 3.559191 3.034252 5.286007 6.202630 11 12 13 14 15 11 H 0.000000 12 C 2.179281 0.000000 13 H 2.927676 1.118695 0.000000 14 H 2.292681 1.121034 1.805856 0.000000 15 C 2.682115 2.917287 3.952550 3.278863 0.000000 16 C 3.278863 2.479319 3.468292 2.682115 1.551547 17 H 2.468394 3.348375 4.436153 3.406576 1.117430 18 H 3.406576 2.747611 3.756497 2.468394 2.231299 19 C 4.712667 3.836010 4.686133 4.120553 2.416968 20 C 4.120553 4.264993 5.219543 4.712667 1.517301 21 O 5.054064 4.634570 5.517074 5.054064 2.409733 22 O 4.825716 5.286007 6.202630 5.780620 2.511762 23 O 5.780620 4.605693 5.314223 4.825716 3.628083 16 17 18 19 20 16 C 0.000000 17 H 2.231299 0.000000 18 H 1.117430 2.404081 0.000000 19 C 1.517301 3.197111 2.176491 0.000000 20 C 2.416968 2.176491 3.197111 2.281291 0.000000 21 O 2.409733 3.183412 3.183412 1.398910 1.398910 22 O 3.628083 2.909478 4.368662 3.401038 1.220386 23 O 2.511762 4.368662 2.909478 1.220386 3.401038 21 22 23 21 O 0.000000 22 O 2.219813 0.000000 23 O 2.219813 4.417549 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.3085643 0.9067181 0.6737669 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7871932014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000483 0.000383 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157169287468 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003278010 -0.004945207 0.000543957 2 6 -0.001057402 0.003593129 0.000200262 3 1 -0.000378078 -0.000561973 0.000055638 4 1 -0.000086591 0.002062534 -0.000009958 5 6 -0.001057402 0.003593129 -0.000200262 6 6 -0.003278010 -0.004945207 -0.000543957 7 1 -0.000086591 0.002062534 0.000009958 8 1 -0.000378078 -0.000561973 -0.000055638 9 6 0.001065032 -0.003276782 0.000197779 10 1 0.001014452 -0.000964475 -0.000150157 11 1 0.000369915 0.000681073 0.000163428 12 6 0.001065032 -0.003276782 -0.000197779 13 1 0.001014452 -0.000964475 0.000150157 14 1 0.000369915 0.000681073 -0.000163428 15 6 0.004550521 0.000878384 -0.000470393 16 6 0.004550521 0.000878384 0.000470393 17 1 0.000188688 -0.000226297 -0.000486720 18 1 0.000188688 -0.000226297 0.000486720 19 6 0.003986347 0.003188579 -0.000318588 20 6 0.003986347 0.003188579 0.000318588 21 8 -0.007646004 0.000346299 0.000000000 22 8 -0.002551870 -0.000602115 -0.000743970 23 8 -0.002551870 -0.000602115 0.000743970 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646004 RMS 0.002110777 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 = 0.000004326 at pt 33 Maximum DWI gradient std dev = 0.015609043 at pt 37 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 = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39582 # 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 0.075007 1.147323 1.286584 2 6 0 1.431784 0.936740 0.671991 3 1 0 0.114014 1.142842 2.404204 4 1 0 2.300338 0.772844 1.317113 5 6 0 1.431784 0.936740 -0.671991 6 6 0 0.075007 1.147323 -1.286584 7 1 0 2.300338 0.772844 -1.317113 8 1 0 0.114014 1.142842 -2.404204 9 6 0 -0.523746 2.457976 0.762077 10 1 0 0.072167 3.320441 1.154101 11 1 0 -1.569092 2.564757 1.150478 12 6 0 -0.523746 2.457976 -0.762077 13 1 0 0.072167 3.320441 -1.154101 14 1 0 -1.569092 2.564757 -1.150478 15 6 0 -0.820428 0.002302 0.775010 16 6 0 -0.820428 0.002302 -0.775010 17 1 0 -1.852735 0.092682 1.194806 18 1 0 -1.852735 0.092682 -1.194806 19 6 0 -0.218168 -1.337387 -1.141256 20 6 0 -0.218168 -1.337387 1.141256 21 8 0 0.143821 -2.058503 0.000000 22 8 0 0.028698 -1.874095 2.208606 23 8 0 0.028698 -1.874095 -2.208606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504298 0.000000 3 H 1.118309 2.186220 0.000000 4 H 2.256826 1.094271 2.469550 0.000000 5 C 2.391904 1.343982 3.352905 2.176644 0.000000 6 C 2.573168 2.391904 3.690997 3.445514 1.504298 7 H 3.445514 2.176644 4.331871 2.634225 1.094271 8 H 3.690997 3.352905 4.808408 4.331871 2.186220 9 C 1.533436 2.479188 2.198385 3.335143 2.862657 10 H 2.177154 2.786219 2.511263 3.388446 3.296240 11 H 2.175018 3.447411 2.535057 4.267459 3.870024 12 C 2.504661 2.862657 3.487355 3.890777 2.479188 13 H 3.267934 3.296240 4.171956 4.190691 2.786219 14 H 3.263656 3.870024 4.182158 4.926707 3.447411 15 C 1.540968 2.440542 2.197336 3.259875 2.835392 16 C 2.522508 2.835392 3.504485 3.835347 2.440542 17 H 2.199291 3.431303 2.536450 4.210177 3.871102 18 H 3.314476 3.871102 4.233652 4.901058 3.431303 19 C 3.486279 3.343929 4.339605 4.103599 2.848545 20 C 2.506163 2.848545 2.803020 3.290422 3.343929 21 O 3.455047 3.328949 4.003710 3.794980 3.328949 22 O 3.159309 3.497231 3.024474 3.600193 4.262309 23 O 4.620331 4.262309 5.512458 4.959569 3.497231 6 7 8 9 10 6 C 0.000000 7 H 2.256826 0.000000 8 H 1.118309 2.469550 0.000000 9 C 2.504661 3.890777 3.487355 0.000000 10 H 3.267934 4.190691 4.171956 1.119214 0.000000 11 H 3.263656 4.926707 4.182158 1.120270 1.806876 12 C 1.533436 3.335143 2.198385 1.524154 2.184192 13 H 2.177154 3.388446 2.511263 2.184192 2.308202 14 H 2.175018 4.267459 2.535057 2.182204 2.928459 15 C 2.522508 3.835347 3.504485 2.473564 3.456946 16 C 1.540968 3.259875 2.197336 2.912214 3.940588 17 H 3.314476 4.901058 4.233652 2.747377 3.758367 18 H 2.199291 4.210177 2.536450 3.345178 4.431821 19 C 2.506163 3.290422 2.803020 4.256857 5.200800 20 C 3.486279 4.103599 4.339605 3.826478 4.666885 21 O 3.455047 3.794980 4.003710 4.628713 5.501828 22 O 4.620331 4.959569 5.512458 4.600486 5.300667 23 O 3.159309 3.600193 3.024474 5.281760 6.188124 11 12 13 14 15 11 H 0.000000 12 C 2.182204 0.000000 13 H 2.928459 1.119214 0.000000 14 H 2.300956 1.120270 1.806876 0.000000 15 C 2.695857 2.912214 3.940588 3.291531 0.000000 16 C 3.291531 2.473564 3.456946 2.695857 1.550020 17 H 2.488688 3.345178 4.431821 3.419351 1.118059 18 H 3.419351 2.747377 3.758367 2.488688 2.225759 19 C 4.722686 3.826478 4.666885 4.129383 2.414448 20 C 4.129383 4.256857 5.200800 4.722686 1.513810 21 O 5.062825 4.628713 5.501828 5.062825 2.403609 22 O 4.834870 5.281760 6.188124 5.791354 2.509398 23 O 5.791354 4.600486 5.300667 4.834870 3.625444 16 17 18 19 20 16 C 0.000000 17 H 2.225759 0.000000 18 H 1.118059 2.389612 0.000000 19 C 1.513810 3.189686 2.172504 0.000000 20 C 2.414448 2.172504 3.189686 2.282512 0.000000 21 O 2.403609 3.168816 3.168816 1.397680 1.397680 22 O 3.625444 2.904444 4.357891 3.401554 1.219932 23 O 2.509398 4.357891 2.904444 1.219932 3.401554 21 22 23 21 O 0.000000 22 O 2.219279 0.000000 23 O 2.219279 4.417211 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.3100987 0.9086218 0.6741559 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0431226058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000612 0.000536 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158294575028 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.47D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485733 -0.001353891 0.000846795 2 6 0.000165801 0.003892996 0.000236456 3 1 -0.000090969 -0.000210572 0.000061578 4 1 -0.000172801 0.001143153 -0.000220637 5 6 0.000165801 0.003892996 -0.000236456 6 6 -0.000485733 -0.001353891 -0.000846795 7 1 -0.000172801 0.001143153 0.000220637 8 1 -0.000090969 -0.000210572 -0.000061578 9 6 0.001022081 -0.001162845 0.000178738 10 1 0.000349202 -0.000359785 -0.000130818 11 1 0.000262803 0.000241005 0.000042931 12 6 0.001022081 -0.001162845 -0.000178738 13 1 0.000349202 -0.000359785 0.000130818 14 1 0.000262803 0.000241005 -0.000042931 15 6 0.001077692 -0.000643862 -0.000186174 16 6 0.001077692 -0.000643862 0.000186174 17 1 0.000062200 -0.000163926 -0.000094938 18 1 0.000062200 -0.000163926 0.000094938 19 6 0.001346050 0.000168832 -0.000198224 20 6 0.001346050 0.000168832 0.000198224 21 8 -0.004277167 -0.001692162 0.000000000 22 8 -0.001397740 -0.000705022 0.000164404 23 8 -0.001397740 -0.000705022 -0.000164404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277167 RMS 0.001061575 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 = 0.000000380 at pt 21 Maximum DWI gradient std dev = 0.029877222 at pt 37 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 = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64815 # 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 0.074450 1.143923 1.288778 2 6 0 1.433197 0.954045 0.672071 3 1 0 0.112101 1.136146 2.406407 4 1 0 2.306931 0.818159 1.316263 5 6 0 1.433197 0.954045 -0.672071 6 6 0 0.074450 1.143923 -1.288778 7 1 0 2.306931 0.818159 -1.316263 8 1 0 0.112101 1.136146 -2.406407 9 6 0 -0.520477 2.455190 0.762493 10 1 0 0.084669 3.312914 1.151330 11 1 0 -1.563561 2.571998 1.152412 12 6 0 -0.520477 2.455190 -0.762493 13 1 0 0.084669 3.312914 -1.151330 14 1 0 -1.563561 2.571998 -1.152412 15 6 0 -0.816065 -0.000296 0.774626 16 6 0 -0.816065 -0.000296 -0.774626 17 1 0 -1.849789 0.087354 1.192529 18 1 0 -1.849789 0.087354 -1.192529 19 6 0 -0.216042 -1.339471 -1.141633 20 6 0 -0.216042 -1.339471 1.141633 21 8 0 0.131990 -2.066363 0.000000 22 8 0 0.025034 -1.877075 2.209670 23 8 0 0.025034 -1.877075 -2.209670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504186 0.000000 3 H 1.118291 2.187780 0.000000 4 H 2.256291 1.094010 2.471196 0.000000 5 C 2.393152 1.344142 3.354920 2.176085 0.000000 6 C 2.577555 2.393152 3.695385 3.446205 1.504186 7 H 3.446205 2.176085 4.333205 2.632526 1.094010 8 H 3.695385 3.354920 4.812815 4.333205 2.187780 9 C 1.533080 2.465452 2.200565 3.313724 2.851009 10 H 2.173365 2.759072 2.512825 3.345064 3.272244 11 H 2.177401 3.439340 2.538113 4.252470 3.863556 12 C 2.506206 2.851009 3.490267 3.872380 2.465452 13 H 3.264774 3.272244 4.170919 4.153464 2.759072 14 H 3.268315 3.863556 4.187447 4.914368 3.439340 15 C 1.538378 2.445499 2.194471 3.273582 2.839521 16 C 2.521882 2.839521 3.503136 3.846399 2.445499 17 H 2.197339 3.435118 2.534261 4.222287 3.873744 18 H 3.312992 3.873744 4.230996 4.909830 3.435118 19 C 3.486908 3.357042 4.338772 4.130618 2.863686 20 C 2.504652 2.863686 2.799287 3.324342 3.357042 21 O 3.459797 3.356737 4.005902 3.844916 3.356737 22 O 3.158625 3.516017 3.020891 3.642734 4.278153 23 O 4.622554 4.278153 5.513189 4.990345 3.516017 6 7 8 9 10 6 C 0.000000 7 H 2.256291 0.000000 8 H 1.118291 2.471196 0.000000 9 C 2.506206 3.872380 3.490267 0.000000 10 H 3.264774 4.153464 4.170919 1.119413 0.000000 11 H 3.268315 4.914368 4.187447 1.119690 1.807102 12 C 1.533080 3.313724 2.200565 1.524986 2.182799 13 H 2.173365 3.345064 2.512825 2.182799 2.302661 14 H 2.177401 4.252470 2.538113 2.183697 2.927942 15 C 2.521882 3.846399 3.503136 2.473243 3.454068 16 C 1.538378 3.273582 2.194471 2.911962 3.936748 17 H 3.312992 4.909830 4.230996 2.749301 3.761391 18 H 2.197339 4.222287 2.534261 3.346018 4.431709 19 C 2.504652 3.324342 2.799287 4.256504 5.195458 20 C 3.486908 4.130618 4.338772 3.825687 4.662103 21 O 3.459797 3.844916 4.005902 4.631582 5.501310 22 O 4.622554 4.990345 5.513189 4.600046 5.297133 23 O 3.158625 3.642734 3.020891 5.282032 6.183515 11 12 13 14 15 11 H 0.000000 12 C 2.183697 0.000000 13 H 2.927942 1.119413 0.000000 14 H 2.304824 1.119690 1.807102 0.000000 15 C 2.705212 2.911962 3.936748 3.299837 0.000000 16 C 3.299837 2.473243 3.454068 2.705212 1.549251 17 H 2.501399 3.346018 4.431709 3.428431 1.118442 18 H 3.428431 2.749301 3.761391 2.501399 2.223953 19 C 4.730543 3.825687 4.662103 4.137090 2.413600 20 C 4.137090 4.256504 5.195458 4.730543 1.512650 21 O 5.071226 4.631582 5.501310 5.071226 2.401558 22 O 4.841041 5.282032 6.183515 5.798404 2.507808 23 O 5.798404 4.600046 5.297133 4.841041 3.624330 16 17 18 19 20 16 C 0.000000 17 H 2.223953 0.000000 18 H 1.118442 2.385059 0.000000 19 C 1.512650 3.186420 2.169688 0.000000 20 C 2.413600 2.169688 3.186420 2.283266 0.000000 21 O 2.401558 3.160390 3.160390 1.397435 1.397435 22 O 3.624330 2.899744 4.353034 3.402700 1.219770 23 O 2.507808 4.353034 2.899744 1.219770 3.402700 21 22 23 21 O 0.000000 22 O 2.220340 0.000000 23 O 2.220340 4.419340 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.3098437 0.9067709 0.6726442 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9041562291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000534 0.000660 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158890192220 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235905 -0.000265056 0.000178905 2 6 0.000629858 0.002986273 0.000132102 3 1 0.000004565 -0.000054892 0.000007378 4 1 -0.000105627 0.000610326 -0.000134313 5 6 0.000629858 0.002986273 -0.000132102 6 6 0.000235905 -0.000265056 -0.000178905 7 1 -0.000105627 0.000610326 0.000134313 8 1 0.000004565 -0.000054892 -0.000007378 9 6 0.000277911 -0.000169267 0.000067209 10 1 0.000072305 -0.000068858 -0.000025824 11 1 0.000068412 0.000053122 0.000005619 12 6 0.000277911 -0.000169267 -0.000067209 13 1 0.000072305 -0.000068858 0.000025824 14 1 0.000068412 0.000053122 -0.000005619 15 6 0.000853991 -0.000414813 -0.000057277 16 6 0.000853991 -0.000414813 0.000057277 17 1 0.000058947 -0.000044244 -0.000022396 18 1 0.000058947 -0.000044244 0.000022396 19 6 0.000009145 -0.000746882 -0.000018583 20 6 0.000009145 -0.000746882 0.000018583 21 8 -0.002657797 -0.002097437 0.000000000 22 8 -0.000776513 -0.000836989 0.000218967 23 8 -0.000776513 -0.000836989 -0.000218967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986273 RMS 0.000733764 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 = 0.000000118 at pt 35 Maximum DWI gradient std dev = 0.031711542 at pt 35 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 = 0.25339 NET REACTION COORDINATE UP TO THIS POINT = 4.90154 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Maximum number of steps reached. 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 0.298847 1.398048 1.361207 2 6 0 1.421586 0.929191 0.703381 3 1 0 0.181760 1.238597 2.445540 4 1 0 2.228765 0.419594 1.251681 5 6 0 1.421586 0.929191 -0.703381 6 6 0 0.298847 1.398048 -1.361207 7 1 0 2.228765 0.419594 -1.251681 8 1 0 0.181760 1.238597 -2.445540 9 6 0 -0.527170 2.483141 0.761419 10 1 0 -0.103911 3.460684 1.128265 11 1 0 -1.580485 2.430311 1.145001 12 6 0 -0.527170 2.483141 -0.761419 13 1 0 -0.103911 3.460684 -1.128265 14 1 0 -1.580485 2.430311 -1.145001 15 6 0 -1.049804 -0.207417 0.697842 16 6 0 -1.049804 -0.207417 -0.697842 17 1 0 -1.800289 0.239151 1.355162 18 1 0 -1.800289 0.239151 -1.355162 19 6 0 -0.254367 -1.386190 -1.139608 20 6 0 -0.254367 -1.386190 1.139608 21 8 0 0.208516 -2.073731 0.000000 22 8 0 0.046631 -1.867217 2.219817 23 8 0 0.046631 -1.867217 -2.219817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383151 0.000000 3 H 1.102230 2.160560 0.000000 4 H 2.166554 1.100845 2.507249 0.000000 5 C 2.396434 1.406761 3.398323 2.175659 0.000000 6 C 2.722414 2.396434 3.811884 3.392513 1.383151 7 H 3.392513 2.175659 4.304699 2.503361 1.100845 8 H 3.811884 3.398323 4.891080 4.304699 2.160560 9 C 1.489791 2.493147 2.210822 3.477609 2.891030 10 H 2.114460 2.985988 2.598940 3.834689 3.477143 11 H 2.155041 3.385384 2.493410 4.308684 3.831750 12 C 2.522949 2.891030 3.512272 3.988230 2.493147 13 H 3.257937 3.477143 4.217980 4.511513 2.985988 14 H 3.298262 3.831750 4.173448 4.929245 3.385384 15 C 2.199188 2.720235 2.581115 3.383622 3.059914 16 C 2.938717 3.059914 3.672677 3.865591 2.720235 17 H 2.397801 3.358788 2.473123 4.034420 3.885130 18 H 3.623268 3.885130 4.401448 4.802236 3.358788 19 C 3.783134 3.400943 4.464639 3.891666 2.891384 20 C 2.847303 2.891384 2.963979 3.072354 3.400943 21 O 3.730187 3.314185 4.117390 3.444529 3.314185 22 O 3.385673 3.465542 3.116937 3.305829 4.272644 23 O 4.852763 4.272644 5.606238 4.694946 3.465542 6 7 8 9 10 6 C 0.000000 7 H 2.166554 0.000000 8 H 1.102230 2.507249 0.000000 9 C 2.522949 3.988230 3.512272 0.000000 10 H 3.257937 4.511513 4.217980 1.126638 0.000000 11 H 3.298262 4.929245 4.173448 1.122229 1.800616 12 C 1.489791 3.477609 2.210822 1.522838 2.169250 13 H 2.114460 3.834689 2.598940 2.169250 2.256531 14 H 2.155041 4.308684 2.493410 2.178692 2.899944 15 C 2.938717 3.865591 3.672677 2.741586 3.812472 16 C 2.199188 3.383622 2.581115 3.105107 4.205275 17 H 3.623268 4.802236 4.401448 2.647424 3.647938 18 H 2.397801 4.034420 2.473123 3.337100 4.407196 19 C 2.847303 3.072354 2.963979 4.319728 5.353323 20 C 3.783134 3.891666 4.464639 3.897329 4.849221 21 O 3.730187 3.444529 4.117390 4.678256 5.656884 22 O 4.852763 4.694946 5.606238 4.624045 5.440650 23 O 3.385673 3.305829 3.116937 5.304963 6.294350 11 12 13 14 15 11 H 0.000000 12 C 2.178692 0.000000 13 H 2.899944 1.126638 0.000000 14 H 2.290001 1.122229 1.800616 0.000000 15 C 2.727487 3.105107 4.205275 3.261181 0.000000 16 C 3.261181 2.741586 3.812472 2.727487 1.395684 17 H 2.212163 3.337100 4.407196 3.331713 1.093033 18 H 3.331713 2.647424 3.647938 2.212163 2.231026 19 C 4.641520 3.897329 4.849221 4.040334 2.323456 20 C 4.040334 4.319728 5.353323 4.641520 1.489088 21 O 4.979754 4.678256 5.656884 4.979754 2.356582 22 O 4.719268 5.304963 6.294350 5.695460 2.504699 23 O 5.695460 4.624045 5.440650 4.719268 3.531266 16 17 18 19 20 16 C 0.000000 17 H 2.231026 0.000000 18 H 1.093033 2.710324 0.000000 19 C 1.489088 3.354920 2.253458 0.000000 20 C 2.323456 2.253458 3.354920 2.279216 0.000000 21 O 2.356582 3.349804 3.349804 1.409142 1.409142 22 O 3.531266 2.931813 4.541847 3.407011 1.220180 23 O 2.504699 4.541847 2.931813 1.220180 3.407011 21 22 23 21 O 0.000000 22 O 2.235273 0.000000 23 O 2.235273 4.439635 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2556654 0.8559376 0.6498386 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4174238124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= -0.003430 -0.002774 0.000000 Rot= 1.000000 0.000000 0.000000 0.000491 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.522428860675E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.71D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.31D-08 Max=7.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.28D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=4.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005899456 0.006269301 0.002244843 2 6 -0.000944797 0.000290351 0.001939359 3 1 0.000138390 0.000234408 0.000036203 4 1 -0.000277678 -0.000409810 -0.000146488 5 6 -0.000944797 0.000290351 -0.001939359 6 6 0.005899456 0.006269301 -0.002244843 7 1 -0.000277678 -0.000409810 0.000146488 8 1 0.000138390 0.000234408 -0.000036203 9 6 0.000149355 -0.000180204 0.000006291 10 1 -0.000228111 0.000111525 -0.000073572 11 1 0.000050020 -0.000210322 0.000026011 12 6 0.000149355 -0.000180204 -0.000006291 13 1 -0.000228111 0.000111525 0.000073572 14 1 0.000050020 -0.000210322 -0.000026011 15 6 -0.006384674 -0.005576794 -0.001767660 16 6 -0.006384674 -0.005576794 0.001767660 17 1 0.000818875 0.000391289 -0.000031445 18 1 0.000818875 0.000391289 0.000031445 19 6 0.000136868 -0.000861339 -0.000024071 20 6 0.000136868 -0.000861339 0.000024071 21 8 0.001057771 -0.000595973 0.000000000 22 8 0.000113411 0.000239582 0.000124446 23 8 0.000113411 0.000239582 -0.000124446 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384674 RMS 0.002165588 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 = 0.000011906 at pt 1 Maximum DWI gradient std dev = 0.031118317 at pt 22 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 0.25881 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311746 1.411124 1.365607 2 6 0 1.419135 0.929986 0.707640 3 1 0 0.185439 1.244871 2.447660 4 1 0 2.223361 0.408523 1.249099 5 6 0 1.419135 0.929986 -0.707640 6 6 0 0.311746 1.411124 -1.365607 7 1 0 2.223361 0.408523 -1.249099 8 1 0 0.185439 1.244871 -2.447660 9 6 0 -0.526871 2.482900 0.761385 10 1 0 -0.109641 3.464074 1.126728 11 1 0 -1.579585 2.425052 1.145472 12 6 0 -0.526871 2.482900 -0.761385 13 1 0 -0.109641 3.464074 -1.126728 14 1 0 -1.579585 2.425052 -1.145472 15 6 0 -1.062662 -0.219593 0.692781 16 6 0 -1.062662 -0.219593 -0.692781 17 1 0 -1.787159 0.252302 1.360569 18 1 0 -1.787159 0.252302 -1.360569 19 6 0 -0.254346 -1.387989 -1.139532 20 6 0 -0.254346 -1.387989 1.139532 21 8 0 0.210285 -2.074664 0.000000 22 8 0 0.046900 -1.866899 2.220122 23 8 0 0.046900 -1.866899 -2.220122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375036 0.000000 3 H 1.102013 2.156114 0.000000 4 H 2.161725 1.100854 2.507818 0.000000 5 C 2.399199 1.415280 3.402510 2.178883 0.000000 6 C 2.731214 2.399199 3.818979 3.390600 1.375036 7 H 3.390600 2.178883 4.303328 2.498198 1.100854 8 H 3.818979 3.402510 4.895320 4.303328 2.156114 9 C 1.488982 2.490255 2.209893 3.479178 2.890764 10 H 2.109321 2.989046 2.599384 3.846331 3.481906 11 H 2.157230 3.379237 2.490749 4.305755 3.829043 12 C 2.525089 2.890764 3.512559 3.988591 2.490255 13 H 3.256364 3.481906 4.217604 4.519275 2.989046 14 H 3.303135 3.829043 4.173576 4.925724 3.379237 15 C 2.236276 2.735155 2.604230 3.391455 3.072788 16 C 2.963984 3.072788 3.683040 3.868252 2.735155 17 H 2.397560 3.341540 2.461321 4.015109 3.875185 18 H 3.630469 3.875185 4.402152 4.787383 3.341540 19 C 3.798844 3.403761 4.471388 3.882273 2.891380 20 C 2.864717 2.891380 2.972635 3.062432 3.403761 21 O 3.745116 3.315116 4.124436 3.432047 3.315116 22 O 3.397907 3.463120 3.123152 3.295059 4.275206 23 O 4.865494 4.275206 5.611639 4.685085 3.463120 6 7 8 9 10 6 C 0.000000 7 H 2.161725 0.000000 8 H 1.102013 2.507818 0.000000 9 C 2.525089 3.988591 3.512559 0.000000 10 H 3.256364 4.519275 4.217604 1.127057 0.000000 11 H 3.303135 4.925724 4.173576 1.122086 1.800180 12 C 1.488982 3.479178 2.209893 1.522769 2.168352 13 H 2.109321 3.846331 2.599384 2.168352 2.253456 14 H 2.157230 4.305755 2.490749 2.178912 2.898826 15 C 2.963984 3.868252 3.683040 2.755948 3.829616 16 C 2.236276 3.391455 2.604230 3.115307 4.217614 17 H 3.630469 4.787383 4.402152 2.631143 3.631008 18 H 2.397560 4.015109 2.461321 3.326647 4.395018 19 C 2.864717 3.062432 2.972635 4.321057 5.357181 20 C 3.798844 3.882273 4.471388 3.898852 4.854237 21 O 3.745116 3.432047 4.124436 4.679155 5.661227 22 O 4.865494 4.685085 5.611639 4.623622 5.444198 23 O 3.397907 3.295059 3.123152 5.304653 6.296442 11 12 13 14 15 11 H 0.000000 12 C 2.178912 0.000000 13 H 2.898826 1.127057 0.000000 14 H 2.290945 1.122086 1.800180 0.000000 15 C 2.732451 3.115307 4.217614 3.261983 0.000000 16 C 3.261983 2.755948 3.829616 2.732451 1.385562 17 H 2.193216 3.326647 4.395018 3.323277 1.092484 18 H 3.323277 2.631143 3.631008 2.193216 2.227965 19 C 4.638620 3.898852 4.854237 4.036778 2.318598 20 C 4.036778 4.321057 5.357181 4.638620 1.489333 21 O 4.976263 4.679155 5.661227 4.976263 2.354066 22 O 4.713934 5.304653 6.296442 5.691531 2.505497 23 O 5.691531 4.623622 5.444198 4.713934 3.525585 16 17 18 19 20 16 C 0.000000 17 H 2.227965 0.000000 18 H 1.092484 2.721137 0.000000 19 C 1.489333 3.360145 2.255865 0.000000 20 C 2.318598 2.255865 3.360145 2.279065 0.000000 21 O 2.354066 3.354952 3.354952 1.409233 1.409233 22 O 3.525585 2.931487 4.547101 3.406961 1.219745 23 O 2.505497 4.547101 2.931487 1.219745 3.406961 21 22 23 21 O 0.000000 22 O 2.235800 0.000000 23 O 2.235800 4.440244 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2530532 0.8534611 0.6485528 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1591378039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000119 0.000128 0.000000 Rot= 1.000000 0.000000 0.000000 0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.540861081691E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.22D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009267909 0.010120084 0.003587318 2 6 -0.001322143 0.000374531 0.002570660 3 1 0.000303895 0.000491687 0.000150615 4 1 -0.000392094 -0.000671316 -0.000197009 5 6 -0.001322143 0.000374531 -0.002570660 6 6 0.009267909 0.010120084 -0.003587318 7 1 -0.000392094 -0.000671316 0.000197009 8 1 0.000303895 0.000491687 -0.000150615 9 6 0.000352633 -0.000042557 0.000009345 10 1 -0.000418938 0.000230792 -0.000117760 11 1 0.000081042 -0.000374302 0.000030620 12 6 0.000352633 -0.000042557 -0.000009345 13 1 -0.000418938 0.000230792 0.000117760 14 1 0.000081042 -0.000374302 -0.000030620 15 6 -0.010077973 -0.009027777 -0.002641415 16 6 -0.010077973 -0.009027777 0.002641415 17 1 0.001018472 0.000615432 0.000104133 18 1 0.001018472 0.000615432 -0.000104133 19 6 -0.000108637 -0.001591279 0.000073890 20 6 -0.000108637 -0.001591279 -0.000073890 21 8 0.001962385 -0.000985659 0.000000000 22 8 0.000314642 0.000367535 0.000315229 23 8 0.000314642 0.000367535 -0.000315229 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120084 RMS 0.003438725 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 = 0.000012862 at pt 19 Maximum DWI gradient std dev = 0.023153820 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51752 # 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 0.324281 1.424578 1.370235 2 6 0 1.417225 0.930538 0.711168 3 1 0 0.191061 1.253713 2.450569 4 1 0 2.217962 0.397548 1.246565 5 6 0 1.417225 0.930538 -0.711168 6 6 0 0.324281 1.424578 -1.370235 7 1 0 2.217962 0.397548 -1.246565 8 1 0 0.191061 1.253713 -2.450569 9 6 0 -0.526344 2.483043 0.761378 10 1 0 -0.116645 3.468415 1.125025 11 1 0 -1.578483 2.418865 1.145808 12 6 0 -0.526344 2.483043 -0.761378 13 1 0 -0.116645 3.468415 -1.125025 14 1 0 -1.578483 2.418865 -1.145808 15 6 0 -1.075869 -0.231849 0.688781 16 6 0 -1.075869 -0.231849 -0.688781 17 1 0 -1.775353 0.263398 1.365475 18 1 0 -1.775353 0.263398 -1.365475 19 6 0 -0.254740 -1.390298 -1.139385 20 6 0 -0.254740 -1.390298 1.139385 21 8 0 0.212397 -2.075651 0.000000 22 8 0 0.047296 -1.866544 2.220492 23 8 0 0.047296 -1.866544 -2.220492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368566 0.000000 3 H 1.101846 2.152542 0.000000 4 H 2.157803 1.100867 2.508181 0.000000 5 C 2.402258 1.422336 3.406538 2.181279 0.000000 6 C 2.740470 2.402258 3.826942 3.389463 1.368566 7 H 3.389463 2.181279 4.302342 2.493129 1.100867 8 H 3.826942 3.406538 4.901138 4.302342 2.152542 9 C 1.488160 2.488022 2.208912 3.480792 2.890696 10 H 2.105188 2.994137 2.599357 3.859455 3.487862 11 H 2.158584 3.373173 2.488226 4.302194 3.825931 12 C 2.527387 2.890696 3.513193 3.989027 2.488022 13 H 3.255458 3.487862 4.217162 4.528251 2.994137 14 H 3.307505 3.825931 4.174062 4.921602 3.373173 15 C 2.273444 2.750847 2.629811 3.399497 3.086506 16 C 2.990604 3.086506 3.696962 3.871824 2.750847 17 H 2.399338 3.326522 2.454575 3.997337 3.866533 18 H 3.638806 3.866533 4.405645 4.773606 3.326522 19 C 3.815362 3.406801 4.480771 3.873422 2.892251 20 C 2.883069 2.892251 2.984752 3.053217 3.406801 21 O 3.760540 3.315802 4.134055 3.419492 3.315802 22 O 3.410445 3.460987 3.132029 3.284271 4.277266 23 O 4.878681 4.277266 5.619207 4.675295 3.460987 6 7 8 9 10 6 C 0.000000 7 H 2.157803 0.000000 8 H 1.101846 2.508181 0.000000 9 C 2.527387 3.989027 3.513193 0.000000 10 H 3.255458 4.528251 4.217162 1.127409 0.000000 11 H 3.307505 4.921602 4.174062 1.122008 1.799711 12 C 1.488160 3.480792 2.208912 1.522755 2.167331 13 H 2.105188 3.859455 2.599357 2.167331 2.250049 14 H 2.158584 4.302194 2.488226 2.179099 2.897448 15 C 2.990604 3.871824 3.696962 2.770900 3.847385 16 C 2.273444 3.399497 2.629811 3.126592 4.231070 17 H 3.638806 4.773606 4.405645 2.617591 3.616803 18 H 2.399338 3.997337 2.454575 3.318185 4.384751 19 C 2.883069 3.053217 2.984752 4.323129 5.362250 20 C 3.815362 3.873422 4.480771 3.901209 4.860697 21 O 3.760540 3.419492 4.134055 4.680505 5.666623 22 O 4.878681 4.675295 5.619207 4.623525 5.448735 23 O 3.410445 3.284271 3.132029 5.304669 6.299297 11 12 13 14 15 11 H 0.000000 12 C 2.179099 0.000000 13 H 2.897448 1.127409 0.000000 14 H 2.291616 1.122008 1.799711 0.000000 15 C 2.736380 3.126592 4.231070 3.262609 0.000000 16 C 3.262609 2.770900 3.847385 2.736380 1.377562 17 H 2.175557 3.318185 4.384751 3.315318 1.091999 18 H 3.315318 2.617591 3.616803 2.175557 2.225874 19 C 4.635097 3.901209 4.860697 4.032625 2.314833 20 C 4.032625 4.323129 5.362250 4.635097 1.489732 21 O 4.972001 4.680505 5.666623 4.972001 2.352372 22 O 4.707742 5.304669 6.299297 5.686815 2.505966 23 O 5.686815 4.623525 5.448735 4.707742 3.521023 16 17 18 19 20 16 C 0.000000 17 H 2.225874 0.000000 18 H 1.091999 2.730950 0.000000 19 C 1.489732 3.364714 2.257896 0.000000 20 C 2.314833 2.257896 3.364714 2.278770 0.000000 21 O 2.352372 3.359586 3.359586 1.409298 1.409298 22 O 3.521023 2.930828 4.551688 3.406877 1.219356 23 O 2.505966 4.551688 2.930828 1.219356 3.406877 21 22 23 21 O 0.000000 22 O 2.236419 0.000000 23 O 2.236419 4.440985 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2501013 0.8507041 0.6471314 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8552097350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000113 0.000141 0.000000 Rot= 1.000000 0.000000 0.000000 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.565010381558E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.96D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.36D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010488746 0.011925989 0.004200639 2 6 -0.001190603 0.000262519 0.002438241 3 1 0.000504148 0.000771366 0.000249467 4 1 -0.000432592 -0.000767055 -0.000207060 5 6 -0.001190603 0.000262519 -0.002438241 6 6 0.010488746 0.011925989 -0.004200639 7 1 -0.000432592 -0.000767055 0.000207060 8 1 0.000504148 0.000771366 -0.000249467 9 6 0.000608328 0.000347702 0.000027488 10 1 -0.000579522 0.000338250 -0.000140762 11 1 0.000107710 -0.000498205 0.000018777 12 6 0.000608328 0.000347702 -0.000027488 13 1 -0.000579522 0.000338250 0.000140762 14 1 0.000107710 -0.000498205 -0.000018777 15 6 -0.011789268 -0.010515458 -0.002391526 16 6 -0.011789268 -0.010515458 0.002391526 17 1 0.000967177 0.000570215 0.000146812 18 1 0.000967177 0.000570215 -0.000146812 19 6 -0.000575461 -0.002296057 0.000169331 20 6 -0.000575461 -0.002296057 -0.000169331 21 8 0.002694575 -0.001178649 0.000000000 22 8 0.000544048 0.000450059 0.000463702 23 8 0.000544048 0.000450059 -0.000463702 ------------------------------------------------------------------- Cartesian Forces: Max 0.011925989 RMS 0.003983681 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 = 0.000009574 at pt 45 Maximum DWI gradient std dev = 0.014325814 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.77624 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336430 1.438292 1.374923 2 6 0 1.415797 0.930850 0.713985 3 1 0 0.198983 1.265586 2.454304 4 1 0 2.212652 0.386900 1.244176 5 6 0 1.415797 0.930850 -0.713985 6 6 0 0.336430 1.438292 -1.374923 7 1 0 2.212652 0.386900 -1.244176 8 1 0 0.198983 1.265586 -2.454304 9 6 0 -0.525558 2.483690 0.761393 10 1 0 -0.125019 3.473776 1.123291 11 1 0 -1.577151 2.411697 1.145920 12 6 0 -0.525558 2.483690 -0.761393 13 1 0 -0.125019 3.473776 -1.123291 14 1 0 -1.577151 2.411697 -1.145920 15 6 0 -1.089285 -0.244115 0.685772 16 6 0 -1.089285 -0.244115 -0.685772 17 1 0 -1.765611 0.271803 1.369802 18 1 0 -1.765611 0.271803 -1.369802 19 6 0 -0.255691 -1.393203 -1.139165 20 6 0 -0.255691 -1.393203 1.139165 21 8 0 0.214899 -2.076663 0.000000 22 8 0 0.047855 -1.866157 2.220930 23 8 0 0.047855 -1.866157 -2.220930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363587 0.000000 3 H 1.101718 2.149743 0.000000 4 H 2.154699 1.100892 2.508259 0.000000 5 C 2.405424 1.427970 3.410387 2.182946 0.000000 6 C 2.749846 2.405424 3.835583 3.388999 1.363587 7 H 3.388999 2.182946 4.301826 2.488352 1.100892 8 H 3.835583 3.410387 4.908608 4.301826 2.149743 9 C 1.487380 2.486447 2.207868 3.482442 2.890832 10 H 2.102248 3.001353 2.598591 3.874032 3.495164 11 H 2.159109 3.367078 2.485979 4.297914 3.822289 12 C 2.529768 2.890832 3.514177 3.989565 2.486447 13 H 3.255334 3.495164 4.216665 4.538547 3.001353 14 H 3.311187 3.822289 4.174905 4.916805 3.367078 15 C 2.310430 2.767087 2.658296 3.407753 3.100854 16 C 3.018215 3.100854 3.714687 3.876295 2.767087 17 H 2.404018 3.314482 2.454257 3.981909 3.859775 18 H 3.648670 3.859775 4.412598 4.761586 3.314482 19 C 3.832573 3.410170 4.493206 3.865462 2.894110 20 C 2.902337 2.894110 3.000913 3.045080 3.410170 21 O 3.776254 3.316182 4.146624 3.407071 3.316182 22 O 3.423213 3.459103 3.144060 3.273630 4.278813 23 O 4.892118 4.278813 5.629251 4.665787 3.459103 6 7 8 9 10 6 C 0.000000 7 H 2.154699 0.000000 8 H 1.101718 2.508259 0.000000 9 C 2.529768 3.989565 3.514177 0.000000 10 H 3.255334 4.538547 4.216665 1.127684 0.000000 11 H 3.311187 4.916805 4.174905 1.122004 1.799225 12 C 1.487380 3.482442 2.207868 1.522786 2.166272 13 H 2.102248 3.874032 2.598591 2.166272 2.246582 14 H 2.159109 4.297914 2.485979 2.179191 2.895862 15 C 3.018215 3.876295 3.714687 2.786472 3.865740 16 C 2.310430 3.407753 2.658296 3.138948 4.245613 17 H 3.648670 4.761586 4.412598 2.607746 3.606236 18 H 2.404018 3.981909 2.454257 3.312426 4.377178 19 C 2.902337 3.045080 3.000913 4.326112 5.368730 20 C 3.832573 3.865462 4.493206 3.904592 4.868759 21 O 3.776254 3.407071 4.146624 4.682394 5.673155 22 O 4.892118 4.665787 5.629251 4.623875 5.454317 23 O 3.423213 3.273630 3.144060 5.305113 6.303061 11 12 13 14 15 11 H 0.000000 12 C 2.179191 0.000000 13 H 2.895862 1.127684 0.000000 14 H 2.291840 1.122004 1.799225 0.000000 15 C 2.739177 3.138948 4.245613 3.262889 0.000000 16 C 3.262889 2.786472 3.865740 2.739177 1.371543 17 H 2.159812 3.312426 4.377178 3.308100 1.091552 18 H 3.308100 2.607746 3.606236 2.159812 2.224629 19 C 4.630889 3.904592 4.868759 4.027849 2.312071 20 C 4.027849 4.326112 5.368730 4.630889 1.490251 21 O 4.966885 4.682394 5.673155 4.966885 2.351469 22 O 4.700673 5.305113 6.303061 5.681229 2.506157 23 O 5.681229 4.623875 5.454317 4.700673 3.517531 16 17 18 19 20 16 C 0.000000 17 H 2.224629 0.000000 18 H 1.091552 2.739605 0.000000 19 C 1.490251 3.368534 2.259490 0.000000 20 C 2.312071 2.259490 3.368534 2.278329 0.000000 21 O 2.351469 3.363639 3.363639 1.409350 1.409350 22 O 3.517531 2.929838 4.555534 3.406767 1.219033 23 O 2.506157 4.555534 2.929838 1.219033 3.406767 21 22 23 21 O 0.000000 22 O 2.237129 0.000000 23 O 2.237129 4.441861 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2468677 0.8476586 0.6455754 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5056946704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000102 0.000155 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.591053588025E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.51D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010424556 0.012291694 0.004192890 2 6 -0.000907213 0.000099721 0.001967501 3 1 0.000687046 0.001013299 0.000319400 4 1 -0.000423417 -0.000751251 -0.000191008 5 6 -0.000907213 0.000099721 -0.001967501 6 6 0.010424556 0.012291694 -0.004192890 7 1 -0.000423417 -0.000751251 0.000191008 8 1 0.000687046 0.001013299 -0.000319400 9 6 0.000844733 0.000841586 0.000043972 10 1 -0.000689571 0.000411855 -0.000138914 11 1 0.000130610 -0.000574947 -0.000002449 12 6 0.000844733 0.000841586 -0.000043972 13 1 -0.000689571 0.000411855 0.000138914 14 1 0.000130610 -0.000574947 0.000002449 15 6 -0.012064529 -0.010736859 -0.001797059 16 6 -0.012064529 -0.010736859 0.001797059 17 1 0.000766637 0.000394107 0.000146427 18 1 0.000766637 0.000394107 -0.000146427 19 6 -0.001131167 -0.002871197 0.000235812 20 6 -0.001131167 -0.002871197 -0.000235812 21 8 0.003198679 -0.001200351 0.000000000 22 8 0.000762975 0.000482167 0.000549646 23 8 0.000762975 0.000482167 -0.000549646 ------------------------------------------------------------------- Cartesian Forces: Max 0.012291694 RMS 0.004058332 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 = 0.000006059 at pt 45 Maximum DWI gradient std dev = 0.010469600 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03496 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348199 1.452123 1.379464 2 6 0 1.414739 0.930959 0.716181 3 1 0 0.209255 1.280548 2.458745 4 1 0 2.207517 0.376833 1.242010 5 6 0 1.414739 0.930959 -0.716181 6 6 0 0.348199 1.452123 -1.379464 7 1 0 2.207517 0.376833 -1.242010 8 1 0 0.209255 1.280548 -2.458745 9 6 0 -0.524507 2.484909 0.761420 10 1 0 -0.134635 3.480046 1.121708 11 1 0 -1.575563 2.403647 1.145757 12 6 0 -0.524507 2.484909 -0.761420 13 1 0 -0.134635 3.480046 -1.121708 14 1 0 -1.575563 2.403647 -1.145757 15 6 0 -1.102731 -0.256341 0.683556 16 6 0 -1.102731 -0.256341 -0.683556 17 1 0 -1.758323 0.277296 1.373524 18 1 0 -1.758323 0.277296 -1.373524 19 6 0 -0.257277 -1.396728 -1.138889 20 6 0 -0.257277 -1.396728 1.138889 21 8 0 0.217774 -2.077662 0.000000 22 8 0 0.048595 -1.865756 2.221420 23 8 0 0.048595 -1.865756 -2.221420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359802 0.000000 3 H 1.101631 2.147541 0.000000 4 H 2.152255 1.100931 2.508026 0.000000 5 C 2.408495 1.432362 3.414024 2.184048 0.000000 6 C 2.758928 2.408495 3.844554 3.389017 1.359802 7 H 3.389017 2.184048 4.301783 2.484020 1.100931 8 H 3.844554 3.414024 4.917490 4.301783 2.147541 9 C 1.486689 2.485454 2.206764 3.484094 2.891149 10 H 2.100486 3.010458 2.596868 3.889740 3.503747 11 H 2.158907 3.360840 2.484123 4.292893 3.818053 12 C 2.532123 2.891149 3.515445 3.990197 2.485454 13 H 3.255989 3.503747 4.216124 4.550030 3.010458 14 H 3.314061 3.818053 4.176046 4.911323 3.360840 15 C 2.346984 2.783595 2.689727 3.416214 3.115541 16 C 3.046325 3.115541 3.735959 3.881553 2.783595 17 H 2.411989 3.305707 2.460810 3.969268 3.855187 18 H 3.660136 3.855187 4.423140 4.751717 3.305707 19 C 3.850279 3.413949 4.508706 3.858679 2.896971 20 C 2.922401 2.896971 3.021172 3.038315 3.413949 21 O 3.792006 3.316239 4.162099 3.395027 3.316239 22 O 3.436127 3.457413 3.159329 3.263341 4.279890 23 O 4.905552 4.279890 5.641718 4.656768 3.457413 6 7 8 9 10 6 C 0.000000 7 H 2.152255 0.000000 8 H 1.101631 2.508026 0.000000 9 C 2.532123 3.990197 3.515445 0.000000 10 H 3.255989 4.550030 4.216124 1.127877 0.000000 11 H 3.314061 4.911323 4.176046 1.122068 1.798746 12 C 1.486689 3.484094 2.206764 1.522840 2.165287 13 H 2.100486 3.889740 2.596868 2.165287 2.243416 14 H 2.158907 4.292893 2.484123 2.179138 2.894185 15 C 3.046325 3.881553 3.735959 2.802652 3.884556 16 C 2.346984 3.416214 2.689727 3.152261 4.261077 17 H 3.660136 4.751717 4.423140 2.602024 3.599637 18 H 2.411989 3.969268 2.460810 3.309659 4.372660 19 C 2.922401 3.038315 3.021172 4.330091 5.376641 20 C 3.850279 3.858679 4.508706 3.909092 4.878346 21 O 3.792006 3.395027 4.162099 4.684847 5.680716 22 O 4.905552 4.656768 5.641718 4.624752 5.460818 23 O 3.436127 3.263341 3.159329 5.306040 6.307747 11 12 13 14 15 11 H 0.000000 12 C 2.179138 0.000000 13 H 2.894185 1.127877 0.000000 14 H 2.291514 1.122068 1.798746 0.000000 15 C 2.740938 3.152261 4.261077 3.262743 0.000000 16 C 3.262743 2.802652 3.884556 2.740938 1.367112 17 H 2.146311 3.309659 4.372660 3.301749 1.091158 18 H 3.301749 2.602024 3.599637 2.146311 2.223993 19 C 4.626049 3.909092 4.878346 4.022533 2.310103 20 C 4.022533 4.330091 5.376641 4.626049 1.490839 21 O 4.960942 4.684847 5.680716 4.960942 2.351210 22 O 4.692839 5.306040 6.307747 5.674819 2.506150 23 O 5.674819 4.624752 5.460818 4.692839 3.514918 16 17 18 19 20 16 C 0.000000 17 H 2.223993 0.000000 18 H 1.091158 2.747047 0.000000 19 C 1.490839 3.371604 2.260652 0.000000 20 C 2.310103 2.260652 3.371604 2.277777 0.000000 21 O 2.351210 3.367098 3.367098 1.409401 1.409401 22 O 3.514918 2.928575 4.558645 3.406643 1.218777 23 O 2.506150 4.558645 2.928575 1.218777 3.406643 21 22 23 21 O 0.000000 22 O 2.237908 0.000000 23 O 2.237908 4.442839 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2434581 0.8443473 0.6439019 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1174864527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000088 0.000172 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.616746842125E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009723667 0.011809729 0.003783696 2 6 -0.000654475 -0.000036268 0.001460238 3 1 0.000821721 0.001185009 0.000349238 4 1 -0.000385871 -0.000671362 -0.000161096 5 6 -0.000654475 -0.000036268 -0.001460238 6 6 0.009723667 0.011809729 -0.003783696 7 1 -0.000385871 -0.000671362 0.000161096 8 1 0.000821721 0.001185009 -0.000349238 9 6 0.001022053 0.001317602 0.000049637 10 1 -0.000742405 0.000445640 -0.000117026 11 1 0.000149606 -0.000605129 -0.000025746 12 6 0.001022053 0.001317602 -0.000049637 13 1 -0.000742405 0.000445640 0.000117026 14 1 0.000149606 -0.000605129 0.000025746 15 6 -0.011482027 -0.010272707 -0.001242366 16 6 -0.011482027 -0.010272707 0.001242366 17 1 0.000519355 0.000188971 0.000126230 18 1 0.000519355 0.000188971 -0.000126230 19 6 -0.001636936 -0.003270707 0.000263058 20 6 -0.001636936 -0.003270707 -0.000263058 21 8 0.003453871 -0.001108711 0.000000000 22 8 0.000938376 0.000463578 0.000570838 23 8 0.000938376 0.000463578 -0.000570838 ------------------------------------------------------------------- Cartesian Forces: Max 0.011809729 RMS 0.003876117 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 = 0.000003425 at pt 34 Maximum DWI gradient std dev = 0.008114186 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.29368 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359600 1.465956 1.383681 2 6 0 1.413936 0.930915 0.717875 3 1 0 0.221703 1.298381 2.463676 4 1 0 2.202642 0.367581 1.240130 5 6 0 1.413936 0.930915 -0.717875 6 6 0 0.359600 1.465956 -1.383681 7 1 0 2.202642 0.367581 -1.240130 8 1 0 0.221703 1.298381 -2.463676 9 6 0 -0.523208 2.486732 0.761446 10 1 0 -0.145217 3.487033 1.120439 11 1 0 -1.573697 2.394924 1.145304 12 6 0 -0.523208 2.486732 -0.761446 13 1 0 -0.145217 3.487033 -1.120439 14 1 0 -1.573697 2.394924 -1.145304 15 6 0 -1.116053 -0.268508 0.681924 16 6 0 -1.116053 -0.268508 -0.681924 17 1 0 -1.753594 0.279962 1.376633 18 1 0 -1.753594 0.279962 -1.376633 19 6 0 -0.259500 -1.400851 -1.138581 20 6 0 -0.259500 -1.400851 1.138581 21 8 0 0.220957 -2.078617 0.000000 22 8 0 0.049514 -1.865369 2.221936 23 8 0 0.049514 -1.865369 -2.221936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356905 0.000000 3 H 1.101583 2.145757 0.000000 4 H 2.150311 1.100978 2.507503 0.000000 5 C 2.411313 1.435749 3.417413 2.184762 0.000000 6 C 2.767363 2.411313 3.853473 3.389338 1.356905 7 H 3.389338 2.184762 4.302172 2.480260 1.100978 8 H 3.853473 3.417413 4.927352 4.302172 2.145757 9 C 1.486106 2.484953 2.205597 3.485713 2.891623 10 H 2.099736 3.021052 2.594053 3.906117 3.513417 11 H 2.158111 3.354395 2.482735 4.287172 3.813228 12 C 2.534345 2.891623 3.516885 3.990910 2.484953 13 H 3.257332 3.513417 4.215532 4.562424 3.021052 14 H 3.316080 3.813228 4.177392 4.905216 3.354395 15 C 2.382936 2.800135 2.723853 3.424900 3.130319 16 C 3.074515 3.130319 3.760256 3.887497 2.800135 17 H 2.423266 3.300143 2.473992 3.959559 3.852784 18 H 3.673078 3.852784 4.436997 4.744146 3.300143 19 C 3.868291 3.418179 4.526993 3.853279 2.900779 20 C 2.943118 2.900779 3.045208 3.033118 3.418179 21 O 3.807597 3.315996 4.180169 3.383620 3.315996 22 O 3.449138 3.455872 3.177640 3.253609 4.280577 23 O 4.918776 4.280577 5.656317 4.648433 3.455872 6 7 8 9 10 6 C 0.000000 7 H 2.150311 0.000000 8 H 1.101583 2.507503 0.000000 9 C 2.534345 3.990910 3.516885 0.000000 10 H 3.257332 4.562424 4.215532 1.127987 0.000000 11 H 3.316080 4.905216 4.177392 1.122186 1.798298 12 C 1.486106 3.485713 2.205597 1.522892 2.164480 13 H 2.099736 3.906117 2.594053 2.164480 2.240879 14 H 2.158111 4.287172 2.482735 2.178910 2.892551 15 C 3.074515 3.887497 3.760256 2.819422 3.903705 16 C 2.382936 3.424900 2.723853 3.166407 4.277281 17 H 3.673078 4.744146 4.436997 2.600411 3.596918 18 H 2.423266 3.959559 2.473992 3.309844 4.371219 19 C 2.943118 3.033118 3.045208 4.335084 5.385875 20 C 3.868291 3.853279 4.526993 3.914726 4.889254 21 O 3.807597 3.383620 4.180169 4.687857 5.689107 22 O 4.918776 4.648433 5.656317 4.626211 5.468036 23 O 3.449138 3.253609 3.177640 5.307482 6.313288 11 12 13 14 15 11 H 0.000000 12 C 2.178910 0.000000 13 H 2.892551 1.127987 0.000000 14 H 2.290608 1.122186 1.798298 0.000000 15 C 2.741903 3.166407 4.277281 3.262219 0.000000 16 C 3.262219 2.819422 3.903705 2.741903 1.363847 17 H 2.135168 3.309844 4.371219 3.296300 1.090825 18 H 3.296300 2.600411 3.596918 2.135168 2.223720 19 C 4.620731 3.914726 4.889254 4.016849 2.308705 20 C 4.016849 4.335084 5.385875 4.620731 1.491449 21 O 4.954299 4.687857 5.689107 4.954299 2.351406 22 O 4.684447 5.307482 6.313288 5.667735 2.506022 23 O 5.667735 4.626211 5.468036 4.684447 3.512963 16 17 18 19 20 16 C 0.000000 17 H 2.223720 0.000000 18 H 1.090825 2.753266 0.000000 19 C 1.491449 3.373981 2.261442 0.000000 20 C 2.308705 2.261442 3.373981 2.277161 0.000000 21 O 2.351406 3.369995 3.369995 1.409458 1.409458 22 O 3.512963 2.927145 4.561068 3.406514 1.218575 23 O 2.506022 4.561068 2.927145 1.218575 3.406514 21 22 23 21 O 0.000000 22 O 2.238720 0.000000 23 O 2.238720 4.443873 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2399791 0.8408013 0.6421299 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6993683402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000076 0.000190 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.640961998101E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.41D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008773634 0.010920100 0.003188560 2 6 -0.000480865 -0.000117649 0.001042016 3 1 0.000896793 0.001276530 0.000340779 4 1 -0.000335278 -0.000564194 -0.000126467 5 6 -0.000480865 -0.000117649 -0.001042016 6 6 0.008773634 0.010920100 -0.003188560 7 1 -0.000335278 -0.000564194 0.000126467 8 1 0.000896793 0.001276530 -0.000340779 9 6 0.001128709 0.001705848 0.000044205 10 1 -0.000743310 0.000445471 -0.000085457 11 1 0.000164494 -0.000594903 -0.000045246 12 6 0.001128709 0.001705848 -0.000044205 13 1 -0.000743310 0.000445471 0.000085457 14 1 0.000164494 -0.000594903 0.000045246 15 6 -0.010484179 -0.009510070 -0.000839291 16 6 -0.010484179 -0.009510070 0.000839291 17 1 0.000290908 0.000012740 0.000100001 18 1 0.000290908 0.000012740 -0.000100001 19 6 -0.002000918 -0.003486410 0.000255569 20 6 -0.002000918 -0.003486410 -0.000255569 21 8 0.003474422 -0.000967132 0.000000000 22 8 0.001052801 0.000396103 0.000540467 23 8 0.001052801 0.000396103 -0.000540467 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920100 RMS 0.003577264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001733 at pt 34 Maximum DWI gradient std dev = 0.006344418 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.55242 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370652 1.479733 1.387462 2 6 0 1.413295 0.930776 0.719180 3 1 0 0.235973 1.318646 2.468834 4 1 0 2.198091 0.359299 1.238572 5 6 0 1.413295 0.930776 -0.719180 6 6 0 0.370652 1.479733 -1.387462 7 1 0 2.198091 0.359299 -1.238572 8 1 0 0.235973 1.318646 -2.468834 9 6 0 -0.521686 2.489155 0.761459 10 1 0 -0.156408 3.494525 1.119574 11 1 0 -1.571538 2.385816 1.144592 12 6 0 -0.521686 2.489155 -0.761459 13 1 0 -0.156408 3.494525 -1.119574 14 1 0 -1.571538 2.385816 -1.144592 15 6 0 -1.129152 -0.280631 0.680698 16 6 0 -1.129152 -0.280631 -0.680698 17 1 0 -1.751270 0.280117 1.379154 18 1 0 -1.751270 0.280117 -1.379154 19 6 0 -0.262290 -1.405513 -1.138266 20 6 0 -0.262290 -1.405513 1.138266 21 8 0 0.224347 -2.079519 0.000000 22 8 0 0.050597 -1.865038 2.222456 23 8 0 0.050597 -1.865038 -2.222456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354644 0.000000 3 H 1.101568 2.144253 0.000000 4 H 2.148738 1.101026 2.506751 0.000000 5 C 2.413794 1.438360 3.420521 2.185242 0.000000 6 C 2.774925 2.413794 3.862008 3.389832 1.354644 7 H 3.389832 2.185242 4.302919 2.477144 1.101026 8 H 3.862008 3.420521 4.937668 4.302919 2.144253 9 C 1.485624 2.484851 2.204374 3.487278 2.892229 10 H 2.099748 3.032670 2.590157 3.922686 3.523889 11 H 2.156867 3.347738 2.481847 4.280854 3.807889 12 C 2.536348 2.892229 3.518371 3.991691 2.484851 13 H 3.259204 3.523889 4.214864 4.575386 3.032670 14 H 3.317286 3.807889 4.178851 4.898607 3.347738 15 C 2.418224 2.816563 2.760196 3.433843 3.145028 16 C 3.102511 3.145028 3.786925 3.894053 2.816563 17 H 2.437560 3.297483 2.493006 3.952655 3.852380 18 H 3.687247 3.852380 4.453615 4.738798 3.297483 19 C 3.886459 3.422855 4.547579 3.849337 2.905420 20 C 2.964348 2.905420 3.072413 3.029537 3.422855 21 O 3.822922 3.315524 4.200334 3.373064 3.315524 22 O 3.462245 3.454470 3.198579 3.244600 4.280975 23 O 4.931677 4.280975 5.672601 4.640918 3.454470 6 7 8 9 10 6 C 0.000000 7 H 2.148738 0.000000 8 H 1.101568 2.506751 0.000000 9 C 2.536348 3.991691 3.518371 0.000000 10 H 3.259204 4.575386 4.214864 1.128026 0.000000 11 H 3.317286 4.898607 4.178851 1.122346 1.797903 12 C 1.485624 3.487278 2.204374 1.522918 2.163905 13 H 2.099748 3.922686 2.590157 2.163905 2.239148 14 H 2.156867 4.280854 2.481847 2.178509 2.891068 15 C 3.102511 3.894053 3.786925 2.836767 3.923091 16 C 2.418224 3.433843 2.760196 3.181280 4.294066 17 H 3.687247 4.738798 4.453615 2.602551 3.597692 18 H 2.437560 3.952655 2.493006 3.312695 4.372602 19 C 2.964348 3.029537 3.072413 4.341046 5.396241 20 C 3.886459 3.849337 4.547579 3.921442 4.901217 21 O 3.822922 3.373064 4.200334 4.691393 5.698104 22 O 4.931677 4.640918 5.672601 4.628284 5.475775 23 O 3.462245 3.244600 3.198579 5.309449 6.319567 11 12 13 14 15 11 H 0.000000 12 C 2.178509 0.000000 13 H 2.891068 1.128026 0.000000 14 H 2.289184 1.122346 1.797903 0.000000 15 C 2.742416 3.181280 4.294066 3.261492 0.000000 16 C 3.261492 2.836767 3.923091 2.742416 1.361395 17 H 2.126333 3.312695 4.372602 3.291742 1.090555 18 H 3.291742 2.602551 3.597692 2.126333 2.223613 19 C 4.615165 3.921442 4.901217 4.011029 2.307691 20 C 4.011029 4.341046 5.396241 4.615165 1.492038 21 O 4.947173 4.691393 5.698104 4.947173 2.351873 22 O 4.675775 5.309449 6.319567 5.660220 2.505828 23 O 5.660220 4.628284 5.475775 4.675775 3.511474 16 17 18 19 20 16 C 0.000000 17 H 2.223613 0.000000 18 H 1.090555 2.758307 0.000000 19 C 1.492038 3.375768 2.261954 0.000000 20 C 2.307691 2.261954 3.375768 2.276532 0.000000 21 O 2.351873 3.372389 3.372389 1.409521 1.409521 22 O 3.511474 2.925675 4.562894 3.406392 1.218413 23 O 2.505828 4.562894 2.925675 1.218413 3.406392 21 22 23 21 O 0.000000 22 O 2.239531 0.000000 23 O 2.239531 4.444911 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2365176 0.8370499 0.6402747 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2595771035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000068 0.000211 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.663231357492E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007780820 0.009897808 0.002566679 2 6 -0.000374455 -0.000140395 0.000734177 3 1 0.000916271 0.001294940 0.000304280 4 1 -0.000282452 -0.000454448 -0.000093419 5 6 -0.000374455 -0.000140395 -0.000734177 6 6 0.007780820 0.009897808 -0.002566679 7 1 -0.000282452 -0.000454448 0.000093419 8 1 0.000916271 0.001294940 -0.000304280 9 6 0.001173098 0.001983299 0.000032570 10 1 -0.000705002 0.000423026 -0.000054487 11 1 0.000175071 -0.000554190 -0.000057730 12 6 0.001173098 0.001983299 -0.000032570 13 1 -0.000705002 0.000423026 0.000054487 14 1 0.000175071 -0.000554190 0.000057730 15 6 -0.009359371 -0.008668406 -0.000573408 16 6 -0.009359371 -0.008668406 0.000573408 17 1 0.000110195 -0.000115752 0.000074095 18 1 0.000110195 -0.000115752 -0.000074095 19 6 -0.002190521 -0.003537473 0.000224593 20 6 -0.002190521 -0.003537473 -0.000224593 21 8 0.003303609 -0.000828231 0.000000000 22 8 0.001104542 0.000285707 0.000477755 23 8 0.001104542 0.000285707 -0.000477755 ------------------------------------------------------------------- Cartesian Forces: Max 0.009897808 RMS 0.003242921 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 = 0.000000724 at pt 34 Maximum DWI gradient std dev = 0.005107963 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.81118 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381380 1.493437 1.390764 2 6 0 1.412751 0.930612 0.720194 3 1 0 0.251628 1.340786 2.473970 4 1 0 2.193889 0.352044 1.237338 5 6 0 1.412751 0.930612 -0.720194 6 6 0 0.381380 1.493437 -1.390764 7 1 0 2.193889 0.352044 -1.237338 8 1 0 0.251628 1.340786 -2.473970 9 6 0 -0.519969 2.492152 0.761454 10 1 0 -0.167845 3.502345 1.119110 11 1 0 -1.569077 2.376636 1.143687 12 6 0 -0.519969 2.492152 -0.761454 13 1 0 -0.167845 3.502345 -1.119110 14 1 0 -1.569077 2.376636 -1.143687 15 6 0 -1.141987 -0.292747 0.679749 16 6 0 -1.141987 -0.292747 -0.679749 17 1 0 -1.751064 0.278159 1.381132 18 1 0 -1.751064 0.278159 -1.381132 19 6 0 -0.265527 -1.410625 -1.137966 20 6 0 -0.265527 -1.410625 1.137966 21 8 0 0.227821 -2.080384 0.000000 22 8 0 0.051819 -1.864815 2.222955 23 8 0 0.051819 -1.864815 -2.222955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352836 0.000000 3 H 1.101577 2.142937 0.000000 4 H 2.147443 1.101070 2.505842 0.000000 5 C 2.415915 1.440388 3.423321 2.185600 0.000000 6 C 2.781529 2.415915 3.869923 3.390412 1.352836 7 H 3.390412 2.185600 4.303928 2.474677 1.101070 8 H 3.869923 3.423321 4.947939 4.303928 2.142937 9 C 1.485224 2.485058 2.203115 3.488775 2.892938 10 H 2.100274 3.044869 2.585331 3.939055 3.534845 11 H 2.155312 3.340903 2.481452 4.274068 3.802149 12 C 2.538090 2.892938 3.519797 3.992525 2.485058 13 H 3.261414 3.534845 4.214085 4.588576 3.044869 14 H 3.317795 3.802149 4.180358 4.891643 3.340903 15 C 2.452885 2.832831 2.798182 3.443070 3.159610 16 C 3.130196 3.159610 3.815303 3.901160 2.832831 17 H 2.454447 3.297311 2.516793 3.948264 3.853699 18 H 3.702381 3.853699 4.472333 4.735452 3.297311 19 C 3.904682 3.427939 4.569879 3.846791 2.910763 20 C 2.985963 2.910763 3.102035 3.027475 3.427939 21 O 3.837968 3.314941 4.222025 3.363500 3.314941 22 O 3.475487 3.453236 3.221616 3.236412 4.281200 23 O 4.944233 4.281200 5.690071 4.634281 3.453236 6 7 8 9 10 6 C 0.000000 7 H 2.147443 0.000000 8 H 1.101577 2.505842 0.000000 9 C 2.538090 3.992525 3.519797 0.000000 10 H 3.261414 4.588576 4.214085 1.128007 0.000000 11 H 3.317795 4.891643 4.180358 1.122531 1.797575 12 C 1.485224 3.488775 2.203115 1.522907 2.163562 13 H 2.100274 3.939055 2.585331 2.163562 2.238220 14 H 2.155312 4.274068 2.481452 2.177965 2.889796 15 C 3.130196 3.901160 3.815303 2.854688 3.942679 16 C 2.452885 3.443070 2.798182 3.196816 4.311330 17 H 3.702381 4.735452 4.472333 2.607942 3.601473 18 H 2.454447 3.948264 2.516793 3.317835 4.376433 19 C 2.985963 3.027475 3.102035 4.347897 5.407514 20 C 3.904682 3.846791 4.569879 3.929144 4.913977 21 O 3.837968 3.363500 4.222025 4.695432 5.707522 22 O 4.944233 4.634281 5.690071 4.630992 5.483897 23 O 3.475487 3.236412 3.221616 5.311948 6.326457 11 12 13 14 15 11 H 0.000000 12 C 2.177965 0.000000 13 H 2.889796 1.128007 0.000000 14 H 2.287374 1.122531 1.797575 0.000000 15 C 2.742855 3.196816 4.311330 3.260818 0.000000 16 C 3.260818 2.854688 3.942679 2.742855 1.359498 17 H 2.119695 3.317835 4.376433 3.288075 1.090343 18 H 3.288075 2.607942 3.601473 2.119695 2.223542 19 C 4.609614 3.929144 4.913977 4.005325 2.306929 20 C 4.005325 4.347897 5.407514 4.609614 1.492580 21 O 4.939827 4.695432 5.707522 4.939827 2.352462 22 O 4.667123 5.311948 6.326457 5.652566 2.505605 23 O 5.652566 4.630992 5.483897 4.667123 3.510308 16 17 18 19 20 16 C 0.000000 17 H 2.223542 0.000000 18 H 1.090343 2.762264 0.000000 19 C 1.492580 3.377080 2.262288 0.000000 20 C 2.306929 2.262288 3.377080 2.275932 0.000000 21 O 2.352462 3.374350 3.374350 1.409587 1.409587 22 O 3.510308 2.924277 4.564228 3.406287 1.218277 23 O 2.505605 4.564228 2.924277 1.218277 3.406287 21 22 23 21 O 0.000000 22 O 2.240307 0.000000 23 O 2.240307 4.445911 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2331318 0.8331140 0.6383441 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8043087040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000064 0.000232 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.683440347597E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006844630 0.008888698 0.002008266 2 6 -0.000310369 -0.000108777 0.000518998 3 1 0.000892620 0.001256699 0.000252963 4 1 -0.000234195 -0.000355707 -0.000065749 5 6 -0.000310369 -0.000108777 -0.000518998 6 6 0.006844630 0.008888698 -0.002008266 7 1 -0.000234195 -0.000355707 0.000065749 8 1 0.000892620 0.001256699 -0.000252963 9 6 0.001173701 0.002157053 0.000020511 10 1 -0.000642319 0.000389704 -0.000030294 11 1 0.000181381 -0.000494407 -0.000062702 12 6 0.001173701 0.002157053 -0.000020511 13 1 -0.000642319 0.000389704 0.000030294 14 1 0.000181381 -0.000494407 0.000062702 15 6 -0.008267404 -0.007854885 -0.000401914 16 6 -0.008267404 -0.007854885 0.000401914 17 1 -0.000019894 -0.000200104 0.000051333 18 1 -0.000019894 -0.000200104 -0.000051333 19 6 -0.002220646 -0.003459062 0.000182297 20 6 -0.002220646 -0.003459062 -0.000182297 21 8 0.002999565 -0.000724706 0.000000000 22 8 0.001102713 0.000143140 0.000399911 23 8 0.001102713 0.000143140 -0.000399911 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888698 RMS 0.002914794 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 = 0.000000152 at pt 34 Maximum DWI gradient std dev = 0.004390320 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.06997 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391815 1.507083 1.393601 2 6 0 1.412265 0.930504 0.720990 3 1 0 0.268231 1.364227 2.478887 4 1 0 2.190021 0.345790 1.236397 5 6 0 1.412265 0.930504 -0.720990 6 6 0 0.391815 1.507083 -1.393601 7 1 0 2.190021 0.345790 -1.236397 8 1 0 0.268231 1.364227 -2.478887 9 6 0 -0.518076 2.495689 0.761429 10 1 0 -0.179211 3.510376 1.118979 11 1 0 -1.566305 2.367671 1.142671 12 6 0 -0.518076 2.495689 -0.761429 13 1 0 -0.179211 3.510376 -1.118979 14 1 0 -1.566305 2.367671 -1.142671 15 6 0 -1.154564 -0.304910 0.678991 16 6 0 -1.154564 -0.304910 -0.678991 17 1 0 -1.752670 0.274454 1.382628 18 1 0 -1.752670 0.274454 -1.382628 19 6 0 -0.269070 -1.416093 -1.137696 20 6 0 -0.269070 -1.416093 1.137696 21 8 0 0.231261 -2.081250 0.000000 22 8 0 0.053150 -1.864755 2.223418 23 8 0 0.053150 -1.864755 -2.223418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351357 0.000000 3 H 1.101601 2.141758 0.000000 4 H 2.146359 1.101108 2.504849 0.000000 5 C 2.417696 1.441980 3.425805 2.185900 0.000000 6 C 2.787202 2.417696 3.877092 3.391022 1.351357 7 H 3.391022 2.185900 4.305093 2.472794 1.101108 8 H 3.877092 3.425805 4.957773 4.305093 2.141758 9 C 1.484886 2.485489 2.201851 3.490193 2.893715 10 H 2.101112 3.057275 2.579827 3.954952 3.545987 11 H 2.153558 3.333938 2.481510 4.266939 3.796125 12 C 2.539567 2.893715 3.521098 3.993390 2.485489 13 H 3.263788 3.545987 4.213169 4.601702 3.057275 14 H 3.317759 3.796125 4.181878 4.884460 3.333938 15 C 2.487021 2.848968 2.837250 3.452587 3.174083 16 C 3.157569 3.174083 3.844809 3.908756 2.848968 17 H 2.473522 3.299239 2.544294 3.946047 3.856478 18 H 3.718285 3.856478 4.492543 4.733835 3.299239 19 C 3.922906 3.433383 4.593316 3.845475 2.916684 20 C 3.007859 2.916684 3.133316 3.026731 3.433383 21 O 3.852795 3.314401 4.244709 3.354987 3.314401 22 O 3.488923 3.452239 3.246206 3.229077 4.281379 23 O 4.956492 4.281379 5.708262 4.628504 3.452239 6 7 8 9 10 6 C 0.000000 7 H 2.146359 0.000000 8 H 1.101601 2.504849 0.000000 9 C 2.539567 3.993390 3.521098 0.000000 10 H 3.263788 4.601702 4.213169 1.127945 0.000000 11 H 3.317759 4.884460 4.181878 1.122728 1.797322 12 C 1.484886 3.490193 2.201851 1.522857 2.163412 13 H 2.101112 3.954952 2.579827 2.163412 2.237958 14 H 2.153558 4.266939 2.481510 2.177331 2.888748 15 C 3.157569 3.908756 3.844809 2.873198 3.962488 16 C 2.487021 3.452587 2.837250 3.212987 4.329020 17 H 3.718285 4.733835 4.492543 2.616104 3.607835 18 H 2.473522 3.946047 2.544294 3.324920 4.382351 19 C 3.007859 3.026731 3.133316 4.355539 5.419479 20 C 3.922906 3.845475 4.593316 3.937718 4.927324 21 O 3.852795 3.354987 4.244709 4.699963 5.717244 22 O 4.956492 4.628504 5.708262 4.634349 5.492341 23 O 3.488923 3.229077 3.246206 5.314987 6.333849 11 12 13 14 15 11 H 0.000000 12 C 2.177331 0.000000 13 H 2.888748 1.127945 0.000000 14 H 2.285342 1.122728 1.797322 0.000000 15 C 2.743578 3.212987 4.329020 3.260472 0.000000 16 C 3.260472 2.873198 3.962488 2.743578 1.357983 17 H 2.115152 3.324920 4.382351 3.285335 1.090183 18 H 3.285335 2.616104 3.607835 2.115152 2.223436 19 C 4.604321 3.937718 4.927324 3.999965 2.306335 20 C 3.999965 4.355539 5.419479 4.604321 1.493064 21 O 4.932528 4.699963 5.717244 4.932528 2.353067 22 O 4.658764 5.314987 6.333849 5.645053 2.505383 23 O 5.645053 4.634349 5.492341 4.658764 3.509369 16 17 18 19 20 16 C 0.000000 17 H 2.223436 0.000000 18 H 1.090183 2.765257 0.000000 19 C 1.493064 3.378026 2.262524 0.000000 20 C 2.306335 2.262524 3.378026 2.275393 0.000000 21 O 2.353067 3.375942 3.375942 1.409651 1.409651 22 O 3.509369 2.923035 4.565170 3.406202 1.218160 23 O 2.505383 4.565170 2.923035 1.218160 3.406202 21 22 23 21 O 0.000000 22 O 2.241022 0.000000 23 O 2.241022 4.446836 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2298538 0.8290048 0.6363391 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3373789191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000062 0.000252 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000036 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.701651278063E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.99D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006004710 0.007956517 0.001548751 2 6 -0.000267781 -0.000030800 0.000371526 3 1 0.000840532 0.001180898 0.000198375 4 1 -0.000193563 -0.000273027 -0.000044824 5 6 -0.000267781 -0.000030800 -0.000371526 6 6 0.006004710 0.007956517 -0.001548751 7 1 -0.000193563 -0.000273027 0.000044824 8 1 0.000840532 0.001180898 -0.000198375 9 6 0.001150024 0.002247609 0.000011811 10 1 -0.000568308 0.000353601 -0.000014351 11 1 0.000183890 -0.000426210 -0.000061711 12 6 0.001150024 0.002247609 -0.000011811 13 1 -0.000568308 0.000353601 0.000014351 14 1 0.000183890 -0.000426210 0.000061711 15 6 -0.007279997 -0.007112506 -0.000289299 16 6 -0.007279997 -0.007112506 0.000289299 17 1 -0.000108924 -0.000251914 0.000032844 18 1 -0.000108924 -0.000251914 -0.000032844 19 6 -0.002132478 -0.003292299 0.000138340 20 6 -0.002132478 -0.003292299 -0.000138340 21 8 0.002621424 -0.000668735 0.000000000 22 8 0.001061183 -0.000017501 0.000318710 23 8 0.001061183 -0.000017501 -0.000318710 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956517 RMS 0.002611612 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 = 0.000000173 at pt 15 Maximum DWI gradient std dev = 0.004127266 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32876 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401989 1.520688 1.396019 2 6 0 1.411819 0.930544 0.721624 3 1 0 0.285394 1.388452 2.483455 4 1 0 2.186449 0.340471 1.235695 5 6 0 1.411819 0.930544 -0.721624 6 6 0 0.401989 1.520688 -1.396019 7 1 0 2.186449 0.340471 -1.235695 8 1 0 0.285394 1.388452 -2.483455 9 6 0 -0.516016 2.499735 0.761389 10 1 0 -0.190261 3.518554 1.119088 11 1 0 -1.563218 2.359148 1.141617 12 6 0 -0.516016 2.499735 -0.761389 13 1 0 -0.190261 3.518554 -1.119088 14 1 0 -1.563218 2.359148 -1.141617 15 6 0 -1.166914 -0.317167 0.678369 16 6 0 -1.166914 -0.317167 -0.678369 17 1 0 -1.755842 0.269270 1.383705 18 1 0 -1.755842 0.269270 -1.383705 19 6 0 -0.272788 -1.421827 -1.137466 20 6 0 -0.272788 -1.421827 1.137466 21 8 0 0.234559 -2.082172 0.000000 22 8 0 0.054558 -1.864912 2.223830 23 8 0 0.054558 -1.864912 -2.223830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350124 0.000000 3 H 1.101634 2.140692 0.000000 4 H 2.145440 1.101139 2.503832 0.000000 5 C 2.419181 1.443247 3.427979 2.186169 0.000000 6 C 2.792039 2.419181 3.883478 3.391626 1.350124 7 H 3.391626 2.186169 4.306315 2.471390 1.101139 8 H 3.883478 3.427979 4.966910 4.306315 2.140692 9 C 1.484595 2.486059 2.200618 3.491519 2.894518 10 H 2.102123 3.069599 2.573923 3.970209 3.557060 11 H 2.151691 3.326883 2.481964 4.259567 3.789910 12 C 2.540803 2.894518 3.522247 3.994256 2.486059 13 H 3.266190 3.557060 4.212113 4.614539 3.069599 14 H 3.317326 3.789910 4.183392 4.877158 3.326883 15 C 2.520752 2.865051 2.876920 3.462390 3.188515 16 C 3.184691 3.188515 3.874980 3.916781 2.865051 17 H 2.494481 3.302986 2.574619 3.945711 3.860540 18 H 3.734857 3.860540 4.513773 4.733707 3.302986 19 C 3.941100 3.439152 4.617391 3.845183 2.923093 20 C 3.029946 2.923093 3.165584 3.027076 3.439152 21 O 3.867493 3.314082 4.267946 3.347538 3.314082 22 O 3.502609 3.451573 3.271860 3.222590 4.281639 23 O 4.968531 4.281639 5.726796 4.623525 3.451573 6 7 8 9 10 6 C 0.000000 7 H 2.145440 0.000000 8 H 1.101634 2.503832 0.000000 9 C 2.540803 3.994256 3.522247 0.000000 10 H 3.266190 4.614539 4.212113 1.127855 0.000000 11 H 3.317326 4.877158 4.183392 1.122929 1.797148 12 C 1.484595 3.491519 2.200618 1.522778 2.163401 13 H 2.102123 3.970209 2.573923 2.163401 2.238176 14 H 2.151691 4.259567 2.481964 2.176656 2.887910 15 C 3.184691 3.916781 3.874980 2.892317 3.982567 16 C 2.520752 3.462390 2.876920 3.229785 4.347121 17 H 3.734857 4.733707 4.513773 2.626675 3.616478 18 H 2.494481 3.945711 2.574619 3.333703 4.390087 19 C 3.029946 3.027076 3.165584 4.363882 5.431962 20 C 3.941100 3.845183 4.617391 3.947055 4.941105 21 O 3.867493 3.347538 4.267946 4.704992 5.727212 22 O 4.968531 4.623525 5.726796 4.638365 5.501100 23 O 3.502609 3.222590 3.271860 5.318574 6.341667 11 12 13 14 15 11 H 0.000000 12 C 2.176656 0.000000 13 H 2.887910 1.127855 0.000000 14 H 2.283235 1.122929 1.797148 0.000000 15 C 2.744871 3.229785 4.347121 3.260685 0.000000 16 C 3.260685 2.892317 3.982567 2.744871 1.356739 17 H 2.112653 3.333703 4.390087 3.283588 1.090065 18 H 3.283588 2.626675 3.616478 2.112653 2.223263 19 C 4.599479 3.947055 4.941105 3.995122 2.305861 20 C 3.995122 4.363882 5.431962 4.599479 1.493488 21 O 4.925506 4.704992 5.727212 4.925506 2.353626 22 O 4.650921 5.318574 6.341667 5.637917 2.505186 23 O 5.637917 4.638365 5.501100 4.650921 3.508599 16 17 18 19 20 16 C 0.000000 17 H 2.223263 0.000000 18 H 1.090065 2.767410 0.000000 19 C 1.493488 3.378693 2.262718 0.000000 20 C 2.305861 2.262718 3.378693 2.274932 0.000000 21 O 2.353626 3.377220 3.377220 1.409711 1.409711 22 O 3.508599 2.922001 4.565806 3.406139 1.218058 23 O 2.505186 4.565806 2.922001 1.218058 3.406139 21 22 23 21 O 0.000000 22 O 2.241656 0.000000 23 O 2.241656 4.447659 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2266963 0.8247266 0.6342559 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8606490288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000062 0.000268 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718011308651E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.90D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005269805 0.007121232 0.001190034 2 6 -0.000232472 0.000082683 0.000270674 3 1 0.000773019 0.001084727 0.000148131 4 1 -0.000160705 -0.000206139 -0.000030282 5 6 -0.000232472 0.000082683 -0.000270674 6 6 0.005269805 0.007121232 -0.001190034 7 1 -0.000160705 -0.000206139 0.000030282 8 1 0.000773019 0.001084727 -0.000148131 9 6 0.001116865 0.002277508 0.000007487 10 1 -0.000492536 0.000319208 -0.000005182 11 1 0.000183277 -0.000357794 -0.000057144 12 6 0.001116865 0.002277508 -0.000007487 13 1 -0.000492536 0.000319208 0.000005182 14 1 0.000183277 -0.000357794 0.000057144 15 6 -0.006418269 -0.006452482 -0.000212717 16 6 -0.006418269 -0.006452482 0.000212717 17 1 -0.000168928 -0.000282557 0.000018797 18 1 -0.000168928 -0.000282557 -0.000018797 19 6 -0.001973738 -0.003076234 0.000098931 20 6 -0.001973738 -0.003076234 -0.000098931 21 8 0.002219499 -0.000657058 0.000000000 22 8 0.000993934 -0.000181621 0.000241095 23 8 0.000993934 -0.000181621 -0.000241095 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121232 RMS 0.002340269 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 = 0.000000302 at pt 68 Maximum DWI gradient std dev = 0.004174224 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58757 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411923 1.534266 1.398081 2 6 0 1.411416 0.930831 0.722133 3 1 0 0.302800 1.413026 2.487606 4 1 0 2.183137 0.336019 1.235171 5 6 0 1.411416 0.930831 -0.722133 6 6 0 0.411923 1.534266 -1.398081 7 1 0 2.183137 0.336019 -1.235171 8 1 0 0.302800 1.413026 -2.487606 9 6 0 -0.513787 2.504258 0.761342 10 1 0 -0.200824 3.526849 1.119354 11 1 0 -1.559817 2.351223 1.140577 12 6 0 -0.513787 2.504258 -0.761342 13 1 0 -0.200824 3.526849 -1.119354 14 1 0 -1.559817 2.351223 -1.140577 15 6 0 -1.179073 -0.329556 0.677849 16 6 0 -1.179073 -0.329556 -0.677849 17 1 0 -1.760413 0.262777 1.384424 18 1 0 -1.760413 0.262777 -1.384424 19 6 0 -0.276575 -1.427755 -1.137277 20 6 0 -0.276575 -1.427755 1.137277 21 8 0 0.237633 -2.083209 0.000000 22 8 0 0.056012 -1.865330 2.224179 23 8 0 0.056012 -1.865330 -2.224179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349083 0.000000 3 H 1.101668 2.139728 0.000000 4 H 2.144652 1.101164 2.502839 0.000000 5 C 2.420419 1.444267 3.429864 2.186411 0.000000 6 C 2.796162 2.420419 3.889109 3.392198 1.349083 7 H 3.392198 2.186411 4.307514 2.470341 1.101164 8 H 3.889109 3.429864 4.975212 4.307514 2.139728 9 C 1.484338 2.486688 2.199453 3.492732 2.895303 10 H 2.103219 3.081624 2.567878 3.984730 3.567870 11 H 2.149764 3.319764 2.482749 4.252023 3.783573 12 C 2.541836 2.895303 3.523246 3.995087 2.486688 13 H 3.268535 3.567870 4.210943 4.626926 3.081624 14 H 3.316619 3.783573 4.184886 4.869797 3.319764 15 C 2.554181 2.881175 2.916807 3.472471 3.202992 16 C 3.211633 3.202992 3.905464 3.925186 2.881175 17 H 2.517125 3.308387 2.607093 3.947053 3.865796 18 H 3.752075 3.865796 4.535696 4.734894 3.308387 19 C 3.959247 3.445235 4.641712 3.845723 2.929946 20 C 3.052149 2.929946 3.198296 3.028310 3.445235 21 O 3.882156 3.314164 4.291398 3.341152 3.314164 22 O 3.516584 3.451344 3.298169 3.216944 4.282101 23 O 4.980431 4.282101 5.745384 4.619274 3.451344 6 7 8 9 10 6 C 0.000000 7 H 2.144652 0.000000 8 H 1.101668 2.502839 0.000000 9 C 2.541836 3.995087 3.523246 0.000000 10 H 3.268535 4.626926 4.210943 1.127745 0.000000 11 H 3.316619 4.869797 4.184886 1.123129 1.797055 12 C 1.484338 3.492732 2.199453 1.522683 2.163481 13 H 2.103219 3.984730 2.567878 2.163481 2.238707 14 H 2.149764 4.252023 2.482749 2.175981 2.887256 15 C 3.211633 3.925186 3.905464 2.912058 4.002969 16 C 2.554181 3.472471 2.916807 3.247211 4.365635 17 H 3.752075 4.734894 4.535696 2.639422 3.627223 18 H 2.517125 3.947053 2.607093 3.344044 4.399476 19 C 3.052149 3.028310 3.198296 4.372842 5.444833 20 C 3.959247 3.845723 4.641712 3.957060 4.955215 21 O 3.882156 3.341152 4.291398 4.710534 5.737416 22 O 4.980431 4.619274 5.745384 4.643045 5.510190 23 O 3.516584 3.216944 3.298169 5.322716 6.349863 11 12 13 14 15 11 H 0.000000 12 C 2.175981 0.000000 13 H 2.887256 1.127745 0.000000 14 H 2.281155 1.123129 1.797055 0.000000 15 C 2.746937 3.247211 4.365635 3.261628 0.000000 16 C 3.261628 2.912058 4.002969 2.746937 1.355697 17 H 2.112181 3.344044 4.399476 3.282907 1.089983 18 H 3.282907 2.639422 3.627223 2.112181 2.223012 19 C 4.595215 3.957060 4.955215 3.990914 2.305476 20 C 3.990914 4.372842 5.444833 4.595215 1.493860 21 O 4.918936 4.710534 5.737416 4.918936 2.354110 22 O 4.643750 5.322716 6.349863 5.631324 2.505030 23 O 5.631324 4.643045 5.510190 4.643750 3.507962 16 17 18 19 20 16 C 0.000000 17 H 2.223012 0.000000 18 H 1.089983 2.768848 0.000000 19 C 1.493860 3.379149 2.262908 0.000000 20 C 2.305476 2.262908 3.379149 2.274553 0.000000 21 O 2.354110 3.378234 3.378234 1.409762 1.409762 22 O 3.507962 2.921203 4.566208 3.406093 1.217967 23 O 2.505030 4.566208 2.921203 1.217967 3.406093 21 22 23 21 O 0.000000 22 O 2.242193 0.000000 23 O 2.242193 4.448358 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2236601 0.8202800 0.6320890 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3747250252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000060 0.000281 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.732705255812E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=3.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004634803 0.006383188 0.000918066 2 6 -0.000195361 0.000219229 0.000201169 3 1 0.000699837 0.000981342 0.000105900 4 1 -0.000134140 -0.000152351 -0.000020840 5 6 -0.000195361 0.000219229 -0.000201169 6 6 0.004634803 0.006383188 -0.000918066 7 1 -0.000134140 -0.000152351 0.000020840 8 1 0.000699837 0.000981342 -0.000105900 9 6 0.001082412 0.002265763 0.000006664 10 1 -0.000421003 0.000288407 -0.000000436 11 1 0.000180273 -0.000294329 -0.000051159 12 6 0.001082412 0.002265763 -0.000006664 13 1 -0.000421003 0.000288407 0.000000436 14 1 0.000180273 -0.000294329 0.000051159 15 6 -0.005679222 -0.005872586 -0.000158792 16 6 -0.005679222 -0.005872586 0.000158792 17 1 -0.000209594 -0.000300278 0.000008794 18 1 -0.000209594 -0.000300278 -0.000008794 19 6 -0.001785769 -0.002842700 0.000067022 20 6 -0.001785769 -0.002842700 -0.000067022 21 8 0.001830661 -0.000677957 0.000000000 22 8 0.000912435 -0.000336706 0.000170938 23 8 0.000912435 -0.000336706 -0.000170938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383188 RMS 0.002102065 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 = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004369610 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84638 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421631 1.547816 1.399846 2 6 0 1.411074 0.931459 0.722547 3 1 0 0.320200 1.437609 2.491317 4 1 0 2.180068 0.332391 1.234769 5 6 0 1.411074 0.931459 -0.722547 6 6 0 0.421631 1.547816 -1.399846 7 1 0 2.180068 0.332391 -1.234769 8 1 0 0.320200 1.437609 -2.491317 9 6 0 -0.511383 2.509229 0.761293 10 1 0 -0.210787 3.535244 1.119715 11 1 0 -1.556108 2.343993 1.139579 12 6 0 -0.511383 2.509229 -0.761293 13 1 0 -0.210787 3.535244 -1.119715 14 1 0 -1.556108 2.343993 -1.139579 15 6 0 -1.191071 -0.342100 0.677406 16 6 0 -1.191071 -0.342100 -0.677406 17 1 0 -1.766275 0.255078 1.384843 18 1 0 -1.766275 0.255078 -1.384843 19 6 0 -0.280360 -1.433821 -1.137126 20 6 0 -0.280360 -1.433821 1.137126 21 8 0 0.240425 -2.084415 0.000000 22 8 0 0.057486 -1.866039 2.224459 23 8 0 0.057486 -1.866039 -2.224459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348194 0.000000 3 H 1.101700 2.138865 0.000000 4 H 2.143970 1.101184 2.501905 0.000000 5 C 2.421456 1.445095 3.431490 2.186624 0.000000 6 C 2.799693 2.421456 3.894045 3.392721 1.348194 7 H 3.392721 2.186624 4.308635 2.469539 1.101184 8 H 3.894045 3.431490 4.982635 4.308635 2.138865 9 C 1.484110 2.487308 2.198383 3.493811 2.896028 10 H 2.104353 3.093198 2.561897 3.998462 3.578276 11 H 2.147811 3.312603 2.483800 4.244363 3.777160 12 C 2.542706 2.896028 3.524113 3.995847 2.487308 13 H 3.270782 3.578276 4.209701 4.638756 3.093198 14 H 3.315725 3.777160 4.186344 4.862416 3.312603 15 C 2.587375 2.897439 2.956616 3.482839 3.217605 16 C 3.238451 3.217605 3.936002 3.933946 2.897439 17 H 2.541324 3.315369 2.641219 3.949952 3.872226 18 H 3.769960 3.872226 4.558111 4.737295 3.315369 19 C 3.977333 3.451650 4.665982 3.846959 2.937240 20 C 3.074406 2.937240 3.231039 3.030304 3.451650 21 O 3.896858 3.314814 4.314821 3.335838 3.314814 22 O 3.530863 3.451657 3.324804 3.212154 4.282878 23 O 4.992254 4.282878 5.763823 4.615702 3.451657 6 7 8 9 10 6 C 0.000000 7 H 2.143970 0.000000 8 H 1.101700 2.501905 0.000000 9 C 2.542706 3.995847 3.524113 0.000000 10 H 3.270782 4.638756 4.209701 1.127622 0.000000 11 H 3.315725 4.862416 4.186344 1.123323 1.797043 12 C 1.484110 3.493811 2.198383 1.522585 2.163621 13 H 2.104353 3.998462 2.561897 2.163621 2.239431 14 H 2.147811 4.244363 2.483800 2.175331 2.886759 15 C 3.238451 3.933946 3.936002 2.932421 4.023729 16 C 2.587375 3.482839 2.956616 3.265258 4.384564 17 H 3.769960 4.737295 4.558111 2.654198 3.639962 18 H 2.541324 3.949952 2.641219 3.355868 4.410424 19 C 3.074406 3.030304 3.231039 4.382353 5.458002 20 C 3.977333 3.846959 4.665982 3.967653 4.969583 21 O 3.896858 3.335838 4.314821 4.716604 5.747863 22 O 4.992254 4.615702 5.763823 4.648381 5.519628 23 O 3.530863 3.212154 3.324804 5.327410 6.358407 11 12 13 14 15 11 H 0.000000 12 C 2.175331 0.000000 13 H 2.886759 1.127622 0.000000 14 H 2.279157 1.123323 1.797043 0.000000 15 C 2.749901 3.265258 4.384564 3.263401 0.000000 16 C 3.263401 2.932421 4.023729 2.749901 1.354812 17 H 2.113739 3.355868 4.410424 3.283358 1.089930 18 H 3.283358 2.654198 3.639962 2.113739 2.222690 19 C 4.591602 3.967653 4.969583 3.987408 2.305163 20 C 3.987408 4.382353 5.458002 4.591602 1.494187 21 O 4.912939 4.716604 5.747863 4.912939 2.354511 22 O 4.637352 5.327410 6.358407 5.625372 2.504927 23 O 5.625372 4.648381 5.519628 4.637352 3.507436 16 17 18 19 20 16 C 0.000000 17 H 2.222690 0.000000 18 H 1.089930 2.769686 0.000000 19 C 1.494187 3.379446 2.263115 0.000000 20 C 2.305163 2.263115 3.379446 2.274253 0.000000 21 O 2.354511 3.379033 3.379033 1.409803 1.409803 22 O 3.507436 2.920650 4.566432 3.406055 1.217885 23 O 2.504927 4.566432 2.920650 1.217885 3.406055 21 22 23 21 O 0.000000 22 O 2.242626 0.000000 23 O 2.242626 4.448918 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2207382 0.8156662 0.6298341 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8795934032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000057 0.000289 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.745929644764E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004089775 0.005735603 0.000714080 2 6 -0.000150983 0.000366673 0.000152547 3 1 0.000627408 0.000879516 0.000072511 4 1 -0.000111921 -0.000108528 -0.000014987 5 6 -0.000150983 0.000366673 -0.000152547 6 6 0.004089775 0.005735603 -0.000714080 7 1 -0.000111921 -0.000108528 0.000014987 8 1 0.000627408 0.000879516 -0.000072511 9 6 0.001049331 0.002226308 0.000007838 10 1 -0.000356804 0.000261600 0.000001862 11 1 0.000175519 -0.000238344 -0.000045161 12 6 0.001049331 0.002226308 -0.000007838 13 1 -0.000356804 0.000261600 -0.000001862 14 1 0.000175519 -0.000238344 0.000045161 15 6 -0.005050834 -0.005366023 -0.000119724 16 6 -0.005050834 -0.005366023 0.000119724 17 1 -0.000237271 -0.000310201 0.000002128 18 1 -0.000237271 -0.000310201 -0.000002128 19 6 -0.001597875 -0.002614107 0.000043031 20 6 -0.001597875 -0.002614107 -0.000043031 21 8 0.001477854 -0.000717372 0.000000000 22 8 0.000824729 -0.000473811 0.000110322 23 8 0.000824729 -0.000473811 -0.000110322 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735603 RMS 0.001895690 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 = 0.000000367 at pt 68 Maximum DWI gradient std dev = 0.004596146 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10518 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431119 1.561320 1.401367 2 6 0 1.410829 0.932515 0.722886 3 1 0 0.337402 1.461937 2.494593 4 1 0 2.177256 0.329575 1.234446 5 6 0 1.410829 0.932515 -0.722886 6 6 0 0.431119 1.561320 -1.401367 7 1 0 2.177256 0.329575 -1.234446 8 1 0 0.337402 1.461937 -2.494593 9 6 0 -0.508801 2.514614 0.761246 10 1 0 -0.220089 3.543729 1.120135 11 1 0 -1.552110 2.337506 1.138630 12 6 0 -0.508801 2.514614 -0.761246 13 1 0 -0.220089 3.543729 -1.120135 14 1 0 -1.552110 2.337506 -1.138630 15 6 0 -1.202930 -0.354806 0.677027 16 6 0 -1.202930 -0.354806 -0.677027 17 1 0 -1.773350 0.246240 1.385017 18 1 0 -1.773350 0.246240 -1.385017 19 6 0 -0.284102 -1.439994 -1.137010 20 6 0 -0.284102 -1.439994 1.137010 21 8 0 0.242905 -2.085829 0.000000 22 8 0 0.058953 -1.867057 2.224666 23 8 0 0.058953 -1.867057 -2.224666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347429 0.000000 3 H 1.101728 2.138102 0.000000 4 H 2.143375 1.101200 2.501055 0.000000 5 C 2.422329 1.445772 3.432886 2.186801 0.000000 6 C 2.802733 2.422329 3.898354 3.393185 1.347429 7 H 3.393185 2.186801 4.309645 2.468893 1.101200 8 H 3.898354 3.432886 4.989187 4.309645 2.138102 9 C 1.483904 2.487868 2.197426 3.494741 2.896664 10 H 2.105494 3.104213 2.556128 4.011373 3.588183 11 H 2.145854 3.305427 2.485058 4.236642 3.770709 12 C 2.543445 2.896664 3.524866 3.996509 2.487868 13 H 3.272917 3.588183 4.208434 4.649957 3.104213 14 H 3.314701 3.770709 4.187742 4.855043 3.305427 15 C 2.620367 2.913938 2.996119 3.493531 3.232443 16 C 3.265176 3.232443 3.966404 3.943066 2.913938 17 H 2.566980 3.323911 2.676631 3.954353 3.879848 18 H 3.788542 3.879848 4.580892 4.740867 3.323911 19 C 3.995345 3.458439 4.689991 3.848826 2.945010 20 C 3.096661 2.945010 3.263511 3.033010 3.458439 21 O 3.911643 3.316174 4.338038 3.331629 3.316174 22 O 3.545434 3.452610 3.351507 3.208261 4.284068 23 O 5.004038 4.284068 5.781968 4.612793 3.452610 6 7 8 9 10 6 C 0.000000 7 H 2.143375 0.000000 8 H 1.101728 2.501055 0.000000 9 C 2.543445 3.996509 3.524866 0.000000 10 H 3.272917 4.649957 4.208434 1.127490 0.000000 11 H 3.314701 4.855043 4.187742 1.123512 1.797108 12 C 1.483904 3.494741 2.197426 1.522492 2.163799 13 H 2.105494 4.011373 2.556128 2.163799 2.240270 14 H 2.145854 4.236642 2.485058 2.174716 2.886394 15 C 3.265176 3.943066 3.966404 2.953385 4.044861 16 C 2.620367 3.493531 2.996119 3.283903 4.403901 17 H 3.788542 4.740867 4.580892 2.670898 3.654616 18 H 2.566980 3.954353 2.676631 3.369132 4.422877 19 C 3.096661 3.033010 3.263511 4.392356 5.471407 20 C 3.995345 3.848826 4.689991 3.978770 4.984162 21 O 3.911643 3.331629 4.338038 4.723202 5.758558 22 O 5.004038 4.612793 5.781968 4.654352 5.529418 23 O 3.545434 3.208261 3.351507 5.332641 6.367273 11 12 13 14 15 11 H 0.000000 12 C 2.174716 0.000000 13 H 2.886394 1.127490 0.000000 14 H 2.277259 1.123512 1.797108 0.000000 15 C 2.753824 3.283903 4.403901 3.266049 0.000000 16 C 3.266049 2.953385 4.044861 2.753824 1.354054 17 H 2.117321 3.369132 4.422877 3.284986 1.089901 18 H 3.284986 2.670898 3.654616 2.117321 2.222309 19 C 4.588669 3.978770 4.984162 3.984639 2.304909 20 C 3.984639 4.392356 5.471407 4.588669 1.494477 21 O 4.907591 4.723202 5.758558 4.907591 2.354834 22 O 4.631776 5.332641 6.367273 5.620110 2.504883 23 O 5.620110 4.654352 5.529418 4.631776 3.507004 16 17 18 19 20 16 C 0.000000 17 H 2.222309 0.000000 18 H 1.089901 2.770033 0.000000 19 C 1.494477 3.379624 2.263349 0.000000 20 C 2.304909 2.263349 3.379624 2.274020 0.000000 21 O 2.354834 3.379660 3.379660 1.409834 1.409834 22 O 3.507004 2.920337 4.566527 3.406015 1.217812 23 O 2.504883 4.566527 2.920337 1.217812 3.406015 21 22 23 21 O 0.000000 22 O 2.242953 0.000000 23 O 2.242953 4.449332 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2179189 0.8108888 0.6274898 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3750630104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000053 0.000294 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.757876976754E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003623894 0.005169682 0.000560442 2 6 -0.000096650 0.000514861 0.000117825 3 1 0.000559450 0.000784323 0.000047224 4 1 -0.000092387 -0.000072072 -0.000011417 5 6 -0.000096650 0.000514861 -0.000117825 6 6 0.003623894 0.005169682 -0.000560442 7 1 -0.000092387 -0.000072072 0.000011417 8 1 0.000559450 0.000784323 -0.000047224 9 6 0.001017199 0.002168512 0.000009671 10 1 -0.000301047 0.000238502 0.000002959 11 1 0.000169511 -0.000190526 -0.000039786 12 6 0.001017199 0.002168512 -0.000009671 13 1 -0.000301047 0.000238502 -0.000002959 14 1 0.000169511 -0.000190526 0.000039786 15 6 -0.004519013 -0.004925055 -0.000090810 16 6 -0.004519013 -0.004925055 0.000090810 17 1 -0.000255729 -0.000315275 -0.000002004 18 1 -0.000255729 -0.000315275 0.000002004 19 6 -0.001426995 -0.002403589 0.000025987 20 6 -0.001426995 -0.002403589 -0.000025987 21 8 0.001172161 -0.000762833 0.000000000 22 8 0.000735685 -0.000587946 0.000060213 23 8 0.000735685 -0.000587946 -0.000060213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169682 RMS 0.001718523 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 = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004785979 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36399 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440388 1.574756 1.402682 2 6 0 1.410727 0.934068 0.723164 3 1 0 0.354267 1.485815 2.497454 4 1 0 2.174743 0.327586 1.234172 5 6 0 1.410727 0.934068 -0.723164 6 6 0 0.440388 1.574756 -1.402682 7 1 0 2.174743 0.327586 -1.234172 8 1 0 0.354267 1.485815 -2.497454 9 6 0 -0.506045 2.520374 0.761205 10 1 0 -0.228703 3.552287 1.120590 11 1 0 -1.547846 2.331772 1.137730 12 6 0 -0.506045 2.520374 -0.761205 13 1 0 -0.228703 3.552287 -1.120590 14 1 0 -1.547846 2.331772 -1.137730 15 6 0 -1.214666 -0.367672 0.676700 16 6 0 -1.214666 -0.367672 -0.676700 17 1 0 -1.781565 0.236318 1.384997 18 1 0 -1.781565 0.236318 -1.384997 19 6 0 -0.287788 -1.446252 -1.136921 20 6 0 -0.287788 -1.446252 1.136921 21 8 0 0.245062 -2.087476 0.000000 22 8 0 0.060387 -1.868385 2.224801 23 8 0 0.060387 -1.868385 -2.224801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346768 0.000000 3 H 1.101750 2.137437 0.000000 4 H 2.142852 1.101213 2.500302 0.000000 5 C 2.423068 1.446328 3.434081 2.186939 0.000000 6 C 2.805364 2.423068 3.902100 3.393585 1.346768 7 H 3.393585 2.186939 4.310529 2.468344 1.101213 8 H 3.902100 3.434081 4.994908 4.310529 2.137437 9 C 1.483718 2.488338 2.196590 3.495517 2.897194 10 H 2.106629 3.114602 2.550669 4.023449 3.597531 11 H 2.143909 3.298272 2.486469 4.228916 3.764261 12 C 2.544079 2.897194 3.525522 3.997058 2.488338 13 H 3.274937 3.597531 4.207185 4.660488 3.114602 14 H 3.313584 3.764261 4.189062 4.847716 3.298272 15 C 2.653164 2.930764 3.035145 3.504604 3.247590 16 C 3.291817 3.247590 3.996526 3.952582 2.930764 17 H 2.593994 3.334008 2.713039 3.960234 3.888693 18 H 3.807840 3.888693 4.603959 4.745603 3.334008 19 C 4.013267 3.465659 4.713590 3.851316 2.953315 20 C 3.118871 2.953315 3.295497 3.036447 3.465659 21 O 3.926527 3.318354 4.360919 3.328569 3.318354 22 O 3.560267 3.454284 3.378071 3.205329 4.285751 23 O 5.015800 4.285751 5.799717 4.610562 3.454284 6 7 8 9 10 6 C 0.000000 7 H 2.142852 0.000000 8 H 1.101750 2.500302 0.000000 9 C 2.544079 3.997058 3.525522 0.000000 10 H 3.274937 4.660488 4.207185 1.127351 0.000000 11 H 3.313584 4.847716 4.189062 1.123696 1.797245 12 C 1.483718 3.495517 2.196590 1.522411 2.164005 13 H 2.106629 4.023449 2.550669 2.164005 2.241181 14 H 2.143909 4.228916 2.486469 2.174138 2.886140 15 C 3.291817 3.952582 3.996526 2.974911 4.066355 16 C 2.653164 3.504604 3.035145 3.303109 4.423625 17 H 3.807840 4.745603 4.603959 2.689420 3.671095 18 H 2.593994 3.960234 2.713039 3.383792 4.436778 19 C 3.118871 3.036447 3.295497 4.402799 5.485001 20 C 4.013267 3.851316 4.713590 3.990353 4.998914 21 O 3.926527 3.328569 4.360919 4.730315 5.769497 22 O 5.015800 4.610562 5.799717 4.660919 5.539543 23 O 3.560267 3.205329 3.378071 5.338379 6.376433 11 12 13 14 15 11 H 0.000000 12 C 2.174138 0.000000 13 H 2.886140 1.127351 0.000000 14 H 2.275459 1.123696 1.797245 0.000000 15 C 2.758724 3.303109 4.423625 3.269582 0.000000 16 C 3.269582 2.974911 4.066355 2.758724 1.353401 17 H 2.122897 3.383792 4.436778 3.287811 1.089891 18 H 3.287811 2.689420 3.671095 2.122897 2.221885 19 C 4.586420 3.990353 4.998914 3.982614 2.304704 20 C 3.982614 4.402799 5.485001 4.586420 1.494738 21 O 4.902928 4.730315 5.769497 4.902928 2.355091 22 O 4.627035 5.338379 6.376433 5.615545 2.504898 23 O 5.615545 4.660919 5.539543 4.627035 3.506652 16 17 18 19 20 16 C 0.000000 17 H 2.221885 0.000000 18 H 1.089891 2.769993 0.000000 19 C 1.494738 3.379716 2.263615 0.000000 20 C 2.304704 2.263615 3.379716 2.273842 0.000000 21 O 2.355091 3.380155 3.380155 1.409853 1.409853 22 O 3.506652 2.920246 4.566531 3.405965 1.217746 23 O 2.504898 4.566531 2.920246 1.217746 3.405965 21 22 23 21 O 0.000000 22 O 2.243178 0.000000 23 O 2.243178 4.449603 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2151866 0.8059551 0.6250579 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8610246434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000048 0.000296 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.768725916279E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003226692 0.004676309 0.000443059 2 6 -0.000031908 0.000656477 0.000092347 3 1 0.000497742 0.000698141 0.000028678 4 1 -0.000074426 -0.000041147 -0.000009181 5 6 -0.000031908 0.000656477 -0.000092347 6 6 0.003226692 0.004676309 -0.000443059 7 1 -0.000074426 -0.000041147 0.000009181 8 1 0.000497742 0.000698141 -0.000028678 9 6 0.000984678 0.002098410 0.000011328 10 1 -0.000253641 0.000218588 0.000003506 11 1 0.000162637 -0.000150519 -0.000035173 12 6 0.000984678 0.002098410 -0.000011328 13 1 -0.000253641 0.000218588 -0.000003506 14 1 0.000162637 -0.000150519 0.000035173 15 6 -0.004070129 -0.004542071 -0.000069051 16 6 -0.004070129 -0.004542071 0.000069051 17 1 -0.000267235 -0.000317182 -0.000004368 18 1 -0.000267235 -0.000317182 0.000004368 19 6 -0.001280286 -0.002216768 0.000014372 20 6 -0.001280286 -0.002216768 -0.000014372 21 8 0.000916061 -0.000805269 0.000000000 22 8 0.000647845 -0.000677603 0.000020683 23 8 0.000647845 -0.000677603 -0.000020683 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676309 RMS 0.001567280 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 = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.004904066 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.62279 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449439 1.588091 1.403820 2 6 0 1.410824 0.936173 0.723393 3 1 0 0.370689 1.509098 2.499926 4 1 0 2.172587 0.326450 1.233927 5 6 0 1.410824 0.936173 -0.723393 6 6 0 0.449439 1.588091 -1.403820 7 1 0 2.172587 0.326450 -1.233927 8 1 0 0.370689 1.509098 -2.499926 9 6 0 -0.503127 2.526463 0.761171 10 1 0 -0.236630 3.560895 1.121069 11 1 0 -1.543351 2.326780 1.136875 12 6 0 -0.503127 2.526463 -0.761171 13 1 0 -0.236630 3.560895 -1.121069 14 1 0 -1.543351 2.326780 -1.136875 15 6 0 -1.226289 -0.380688 0.676418 16 6 0 -1.226289 -0.380688 -0.676418 17 1 0 -1.790840 0.225371 1.384830 18 1 0 -1.790840 0.225371 -1.384830 19 6 0 -0.291420 -1.452585 -1.136854 20 6 0 -0.291420 -1.452585 1.136854 21 8 0 0.246902 -2.089363 0.000000 22 8 0 0.061762 -1.870010 2.224870 23 8 0 0.061762 -1.870010 -2.224870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346195 0.000000 3 H 1.101766 2.136865 0.000000 4 H 2.142392 1.101222 2.499649 0.000000 5 C 2.423695 1.446786 3.435100 2.187040 0.000000 6 C 2.807641 2.423695 3.905339 3.393920 1.346195 7 H 3.393920 2.187040 4.311281 2.467853 1.101222 8 H 3.905339 3.435100 4.999852 4.311281 2.136865 9 C 1.483550 2.488706 2.195872 3.496141 2.897613 10 H 2.107746 3.124327 2.545575 4.034687 3.606288 11 H 2.141992 3.291186 2.487983 4.221248 3.757863 12 C 2.544624 2.897613 3.526094 3.997489 2.488706 13 H 3.276844 3.606288 4.205985 4.670328 3.124327 14 H 3.312402 3.757863 4.190283 4.840477 3.291186 15 C 2.685753 2.947999 3.073567 3.516137 3.263121 16 C 3.318366 3.263121 4.026263 3.962552 2.947999 17 H 2.622254 3.345653 2.750200 3.967587 3.898782 18 H 3.827849 3.898782 4.627256 4.751512 3.345653 19 C 4.031081 3.473373 4.736679 3.854465 2.962220 20 C 3.140996 2.962220 3.326849 3.040677 3.473373 21 O 3.941497 3.321427 4.383363 3.326708 3.321427 22 O 3.575315 3.456741 3.404330 3.203433 4.287993 23 O 5.027539 4.287993 5.817001 4.609045 3.456741 6 7 8 9 10 6 C 0.000000 7 H 2.142392 0.000000 8 H 1.101766 2.499649 0.000000 9 C 2.544624 3.997489 3.526094 0.000000 10 H 3.276844 4.670328 4.205985 1.127207 0.000000 11 H 3.312402 4.840477 4.190283 1.123874 1.797445 12 C 1.483550 3.496141 2.195872 1.522342 2.164231 13 H 2.107746 4.034687 2.545575 2.164231 2.242137 14 H 2.141992 4.221248 2.487983 2.173595 2.885978 15 C 3.318366 3.962552 4.026263 2.996943 4.088179 16 C 2.685753 3.516137 3.073567 3.322823 4.443699 17 H 3.827849 4.751512 4.627256 2.709645 3.689289 18 H 2.622254 3.967587 2.750200 3.399786 4.452057 19 C 3.140996 3.040677 3.326849 4.413631 5.498745 20 C 4.031081 3.854465 4.736679 4.002347 5.013804 21 O 3.941497 3.326708 4.383363 4.737908 5.780658 22 O 5.027539 4.609045 5.817001 4.668028 5.549967 23 O 3.575315 3.203433 3.404330 5.344578 6.385849 11 12 13 14 15 11 H 0.000000 12 C 2.173595 0.000000 13 H 2.885978 1.127207 0.000000 14 H 2.273750 1.123874 1.797445 0.000000 15 C 2.764585 3.322823 4.443699 3.273980 0.000000 16 C 3.273980 2.996943 4.088179 2.764585 1.352837 17 H 2.130411 3.399786 4.452057 3.291834 1.089896 18 H 3.291834 2.709645 3.689289 2.130411 2.221435 19 C 4.584842 4.002347 5.013804 3.981323 2.304539 20 C 3.981323 4.413631 5.498745 4.584842 1.494974 21 O 4.898960 4.737908 5.780658 4.898960 2.355293 22 O 4.623112 5.344578 6.385849 5.611663 2.504967 23 O 5.611663 4.668028 5.549967 4.623112 3.506370 16 17 18 19 20 16 C 0.000000 17 H 2.221435 0.000000 18 H 1.089896 2.769661 0.000000 19 C 1.494974 3.379748 2.263911 0.000000 20 C 2.304539 2.263911 3.379748 2.273708 0.000000 21 O 2.355293 3.380554 3.380554 1.409863 1.409863 22 O 3.506370 2.920346 4.566475 3.405902 1.217686 23 O 2.504967 4.566475 2.920346 1.217686 3.405902 21 22 23 21 O 0.000000 22 O 2.243310 0.000000 23 O 2.243310 4.449741 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2125230 0.8008767 0.6225437 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3375732894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000044 0.000297 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.778635744747E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002888347 0.004246484 0.000351748 2 6 0.000041978 0.000787018 0.000073057 3 1 0.000442805 0.000621610 0.000015438 4 1 -0.000057430 -0.000014541 -0.000007673 5 6 0.000041978 0.000787018 -0.000073057 6 6 0.002888347 0.004246484 -0.000351748 7 1 -0.000057430 -0.000014541 0.000007673 8 1 0.000442805 0.000621610 -0.000015438 9 6 0.000950760 0.002019919 0.000012437 10 1 -0.000213864 0.000201292 0.000003791 11 1 0.000155206 -0.000117492 -0.000031239 12 6 0.000950760 0.002019919 -0.000012437 13 1 -0.000213864 0.000201292 -0.000003791 14 1 0.000155206 -0.000117492 0.000031239 15 6 -0.003691674 -0.004209763 -0.000052442 16 6 -0.003691674 -0.004209763 0.000052442 17 1 -0.000273302 -0.000316909 -0.000005602 18 1 -0.000273302 -0.000316909 0.000005602 19 6 -0.001158553 -0.002054174 0.000006704 20 6 -0.001158553 -0.002054174 -0.000006704 21 8 0.000706702 -0.000839164 0.000000000 22 8 0.000562376 -0.000743862 -0.000008941 23 8 0.000562376 -0.000743862 0.000008941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246484 RMS 0.001438426 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 = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004935383 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.88160 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458274 1.601296 1.404803 2 6 0 1.411177 0.938864 0.723582 3 1 0 0.386599 1.531685 2.502040 4 1 0 2.170860 0.326195 1.233701 5 6 0 1.411177 0.938864 -0.723582 6 6 0 0.458274 1.601296 -1.404803 7 1 0 2.170860 0.326195 -1.233701 8 1 0 0.386599 1.531685 -2.502040 9 6 0 -0.500067 2.532828 0.761143 10 1 0 -0.243891 3.569525 1.121561 11 1 0 -1.538661 2.322499 1.136063 12 6 0 -0.500067 2.532828 -0.761143 13 1 0 -0.243891 3.569525 -1.121561 14 1 0 -1.538661 2.322499 -1.136063 15 6 0 -1.237810 -0.393840 0.676174 16 6 0 -1.237810 -0.393840 -0.676174 17 1 0 -1.801082 0.213467 1.384561 18 1 0 -1.801082 0.213467 -1.384561 19 6 0 -0.295011 -1.458989 -1.136803 20 6 0 -0.295011 -1.458989 1.136803 21 8 0 0.248446 -2.091482 0.000000 22 8 0 0.063052 -1.871910 2.224882 23 8 0 0.063052 -1.871910 -2.224882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345697 0.000000 3 H 1.101776 2.136377 0.000000 4 H 2.141986 1.101228 2.499095 0.000000 5 C 2.424224 1.447164 3.435961 2.187107 0.000000 6 C 2.809607 2.424224 3.908121 3.394191 1.345697 7 H 3.394191 2.187107 4.311908 2.467402 1.101228 8 H 3.908121 3.435961 5.004079 4.311908 2.136377 9 C 1.483399 2.488973 2.195265 3.496626 2.897927 10 H 2.108836 3.133371 2.540873 4.045094 3.614440 11 H 2.140119 3.284225 2.489560 4.213705 3.751569 12 C 2.545092 2.897927 3.526588 3.997810 2.488973 13 H 3.278640 3.614440 4.204853 4.679473 3.133371 14 H 3.311176 3.751569 4.191396 4.833379 3.284225 15 C 2.718119 2.965717 3.111291 3.528217 3.279108 16 C 3.344807 3.279108 4.055538 3.973047 2.965717 17 H 2.651635 3.358824 2.787903 3.976404 3.910124 18 H 3.848547 3.910124 4.650732 4.758605 3.358824 19 C 4.048771 3.481639 4.759191 3.858328 2.971789 20 C 3.163006 2.971789 3.357468 3.045783 3.481639 21 O 3.956527 3.325434 4.405295 3.326087 3.325434 22 O 3.590528 3.460028 3.430154 3.202649 4.290843 23 O 5.039243 4.290843 5.833775 4.608288 3.460028 6 7 8 9 10 6 C 0.000000 7 H 2.141986 0.000000 8 H 1.101776 2.499095 0.000000 9 C 2.545092 3.997810 3.526588 0.000000 10 H 3.278640 4.679473 4.204853 1.127062 0.000000 11 H 3.311176 4.833379 4.191396 1.124046 1.797697 12 C 1.483399 3.496626 2.195265 1.522285 2.164472 13 H 2.108836 4.045094 2.540873 2.164472 2.243122 14 H 2.140119 4.213705 2.489560 2.173086 2.885891 15 C 3.344807 3.973047 4.055538 3.019416 4.110293 16 C 2.718119 3.528217 3.111291 3.342982 4.464078 17 H 3.848547 4.758605 4.650732 2.731433 3.709062 18 H 2.651635 3.976404 2.787903 3.417034 4.468626 19 C 3.163006 3.045783 3.357468 4.424800 5.512602 20 C 4.048771 3.858328 4.759191 4.014695 5.028798 21 O 3.956527 3.326087 4.405295 4.745930 5.792003 22 O 5.039243 4.608288 5.833775 4.675613 5.560643 23 O 3.590528 3.202649 3.430154 5.351184 6.395476 11 12 13 14 15 11 H 0.000000 12 C 2.173086 0.000000 13 H 2.885891 1.127062 0.000000 14 H 2.272125 1.124046 1.797697 0.000000 15 C 2.771373 3.342982 4.464078 3.279209 0.000000 16 C 3.279209 3.019416 4.110293 2.771373 1.352348 17 H 2.139774 3.417034 4.468626 3.297033 1.089912 18 H 3.297033 2.731433 3.709062 2.139774 2.220974 19 C 4.583911 4.014695 5.028798 3.980744 2.304409 20 C 3.980744 4.424800 5.512602 4.583911 1.495190 21 O 4.895674 4.745930 5.792003 4.895674 2.355453 22 O 4.619966 5.351184 6.395476 5.608431 2.505081 23 O 5.608431 4.675613 5.560643 4.619966 3.506146 16 17 18 19 20 16 C 0.000000 17 H 2.220974 0.000000 18 H 1.089912 2.769122 0.000000 19 C 1.495190 3.379739 2.264231 0.000000 20 C 2.304409 2.264231 3.379739 2.273606 0.000000 21 O 2.355453 3.380882 3.380882 1.409863 1.409863 22 O 3.506146 2.920605 4.566384 3.405824 1.217632 23 O 2.505081 4.566384 2.920605 1.217632 3.405824 21 22 23 21 O 0.000000 22 O 2.243364 0.000000 23 O 2.243364 4.449763 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2099085 0.7956684 0.6199550 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8050439145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000040 0.000296 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.787744110143E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002599780 0.003871509 0.000279579 2 6 0.000122645 0.000904251 0.000057986 3 1 0.000394422 0.000554367 0.000006239 4 1 -0.000041140 0.000008550 -0.000006550 5 6 0.000122645 0.000904251 -0.000057986 6 6 0.002599780 0.003871509 -0.000279579 7 1 -0.000041140 0.000008550 0.000006550 8 1 0.000394422 0.000554367 -0.000006239 9 6 0.000915126 0.001935741 0.000012937 10 1 -0.000180726 0.000186100 0.000003929 11 1 0.000147469 -0.000090458 -0.000027844 12 6 0.000915126 0.001935741 -0.000012937 13 1 -0.000180726 0.000186100 -0.000003929 14 1 0.000147469 -0.000090458 0.000027844 15 6 -0.003372326 -0.003921133 -0.000039611 16 6 -0.003372326 -0.003921133 0.000039611 17 1 -0.000275077 -0.000315039 -0.000006181 18 1 -0.000275077 -0.000315039 0.000006181 19 6 -0.001059273 -0.001913548 0.000001786 20 6 -0.001059273 -0.001913548 -0.000001786 21 8 0.000538547 -0.000861879 0.000000000 22 8 0.000479827 -0.000789400 -0.000029874 23 8 0.000479827 -0.000789400 0.000029874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921133 RMS 0.001328484 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 = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004878458 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.14040 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466898 1.614338 1.405647 2 6 0 1.411841 0.942164 0.723737 3 1 0 0.401947 1.553504 2.503828 4 1 0 2.169632 0.326848 1.233491 5 6 0 1.411841 0.942164 -0.723737 6 6 0 0.466898 1.614338 -1.405647 7 1 0 2.169632 0.326848 -1.233491 8 1 0 0.401947 1.553504 -2.503828 9 6 0 -0.496888 2.539415 0.761120 10 1 0 -0.250519 3.578147 1.122059 11 1 0 -1.533817 2.318888 1.135290 12 6 0 -0.496888 2.539415 -0.761120 13 1 0 -0.250519 3.578147 -1.122059 14 1 0 -1.533817 2.318888 -1.135290 15 6 0 -1.249237 -0.407115 0.675962 16 6 0 -1.249237 -0.407115 -0.675962 17 1 0 -1.812187 0.200678 1.384224 18 1 0 -1.812187 0.200678 -1.384224 19 6 0 -0.298577 -1.465459 -1.136764 20 6 0 -0.298577 -1.465459 1.136764 21 8 0 0.249720 -2.093816 0.000000 22 8 0 0.064233 -1.874060 2.224846 23 8 0 0.064233 -1.874060 -2.224846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345264 0.000000 3 H 1.101781 2.135965 0.000000 4 H 2.141628 1.101231 2.498630 0.000000 5 C 2.424667 1.447475 3.436684 2.187145 0.000000 6 C 2.811293 2.424667 3.910487 3.394405 1.345264 7 H 3.394405 2.187145 4.312418 2.466982 1.101231 8 H 3.910487 3.436684 5.007656 4.312418 2.135965 9 C 1.483262 2.489148 2.194756 3.496987 2.898148 10 H 2.109894 3.141736 2.536567 4.054688 3.621990 11 H 2.138303 3.277444 2.491161 4.206352 3.745431 12 C 2.545492 2.898148 3.527011 3.998032 2.489148 13 H 3.280324 3.621990 4.203801 4.687930 3.141736 14 H 3.309926 3.745431 4.192395 4.826477 3.277444 15 C 2.750242 2.983986 3.148258 3.540933 3.295611 16 C 3.371126 3.295611 4.084299 3.984141 2.983986 17 H 2.682000 3.373485 2.825958 3.986668 3.922710 18 H 3.869889 3.922710 4.674342 4.766889 3.373485 19 C 4.066320 3.490508 4.781086 3.862969 2.982074 20 C 3.184871 2.982074 3.387290 3.051847 3.490508 21 O 3.971576 3.330389 4.426654 3.326736 3.330389 22 O 3.605849 3.464172 3.455442 3.203042 4.294334 23 O 5.050894 4.294334 5.850008 4.608339 3.464172 6 7 8 9 10 6 C 0.000000 7 H 2.141628 0.000000 8 H 1.101781 2.498630 0.000000 9 C 2.545492 3.998032 3.527011 0.000000 10 H 3.280324 4.687930 4.203801 1.126916 0.000000 11 H 3.309926 4.826477 4.192395 1.124214 1.797989 12 C 1.483262 3.496987 2.194756 1.522240 2.164723 13 H 2.109894 4.054688 2.536567 2.164723 2.244119 14 H 2.138303 4.206352 2.491161 2.172608 2.885865 15 C 3.371126 3.984141 4.084299 3.042256 4.132645 16 C 2.750242 3.540933 3.148258 3.363521 4.484711 17 H 3.869889 4.766889 4.674342 2.754625 3.730259 18 H 2.682000 3.986668 2.825958 3.435433 4.486375 19 C 3.184871 3.051847 3.387290 4.436250 5.526532 20 C 4.066320 3.862969 4.781086 4.027338 5.043856 21 O 3.971576 3.326736 4.426654 4.754320 5.803483 22 O 5.050894 4.608339 5.850008 4.683600 5.571514 23 O 3.605849 3.203042 3.455442 5.358135 6.405263 11 12 13 14 15 11 H 0.000000 12 C 2.172608 0.000000 13 H 2.885865 1.126916 0.000000 14 H 2.270581 1.124214 1.797989 0.000000 15 C 2.779039 3.363521 4.484711 3.285226 0.000000 16 C 3.285226 3.042256 4.132645 2.779039 1.351925 17 H 2.150876 3.435433 4.486375 3.303370 1.089935 18 H 3.303370 2.754625 3.730259 2.150876 2.220516 19 C 4.583594 4.027338 5.043856 3.980842 2.304306 20 C 3.980842 4.436250 5.526532 4.583594 1.495389 21 O 4.893039 4.754320 5.803483 4.893039 2.355580 22 O 4.617543 5.358135 6.405263 5.605808 2.505229 23 O 5.605808 4.683600 5.571514 4.617543 3.505969 16 17 18 19 20 16 C 0.000000 17 H 2.220516 0.000000 18 H 1.089935 2.768448 0.000000 19 C 1.495389 3.379706 2.264568 0.000000 20 C 2.304306 2.264568 3.379706 2.273529 0.000000 21 O 2.355580 3.381159 3.381159 1.409856 1.409856 22 O 3.505969 2.920982 4.566276 3.405732 1.217582 23 O 2.505229 4.566276 2.920982 1.217582 3.405732 21 22 23 21 O 0.000000 22 O 2.243354 0.000000 23 O 2.243354 4.449691 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2073234 0.7903475 0.6173015 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2639963112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000037 0.000294 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.796167170598E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002352775 0.003543261 0.000221938 2 6 0.000207261 0.001007486 0.000045880 3 1 0.000351998 0.000495535 0.000000055 4 1 -0.000025511 0.000028699 -0.000005633 5 6 0.000207261 0.001007486 -0.000045880 6 6 0.002352775 0.003543261 -0.000221938 7 1 -0.000025511 0.000028699 0.000005633 8 1 0.000351998 0.000495535 -0.000000055 9 6 0.000877993 0.001847896 0.000012910 10 1 -0.000153178 0.000172590 0.000003963 11 1 0.000139625 -0.000068438 -0.000024871 12 6 0.000877993 0.001847896 -0.000012910 13 1 -0.000153178 0.000172590 -0.000003963 14 1 0.000139625 -0.000068438 0.000024871 15 6 -0.003101932 -0.003669554 -0.000029605 16 6 -0.003101932 -0.003669554 0.000029605 17 1 -0.000273485 -0.000311914 -0.000006421 18 1 -0.000273485 -0.000311914 0.000006421 19 6 -0.000978731 -0.001791524 -0.000001249 20 6 -0.000978731 -0.001791524 0.000001249 21 8 0.000405188 -0.000872783 0.000000000 22 8 0.000400592 -0.000817645 -0.000043611 23 8 0.000400592 -0.000817645 0.000043611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669554 RMS 0.001234250 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004742170 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.39921 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475314 1.627193 1.406364 2 6 0 1.412865 0.946080 0.723865 3 1 0 0.416702 1.574513 2.505323 4 1 0 2.168968 0.328423 1.233294 5 6 0 1.412865 0.946080 -0.723865 6 6 0 0.475314 1.627193 -1.406364 7 1 0 2.168968 0.328423 -1.233294 8 1 0 0.416702 1.574513 -2.505323 9 6 0 -0.493615 2.546169 0.761101 10 1 0 -0.256552 3.586728 1.122557 11 1 0 -1.528856 2.315897 1.134559 12 6 0 -0.493615 2.546169 -0.761101 13 1 0 -0.256552 3.586728 -1.122557 14 1 0 -1.528856 2.315897 -1.134559 15 6 0 -1.260580 -0.420497 0.675778 16 6 0 -1.260580 -0.420497 -0.675778 17 1 0 -1.824049 0.187087 1.383849 18 1 0 -1.824049 0.187087 -1.383849 19 6 0 -0.302133 -1.471989 -1.136734 20 6 0 -0.302133 -1.471989 1.136734 21 8 0 0.250753 -2.096337 0.000000 22 8 0 0.065283 -1.876428 2.224774 23 8 0 0.065283 -1.876428 -2.224774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344887 0.000000 3 H 1.101781 2.135618 0.000000 4 H 2.141313 1.101231 2.498246 0.000000 5 C 2.425034 1.447729 3.437284 2.187159 0.000000 6 C 2.812728 2.425034 3.912481 3.394564 1.344887 7 H 3.394564 2.187159 4.312822 2.466589 1.101231 8 H 3.912481 3.437284 5.010646 4.312822 2.135618 9 C 1.483140 2.489244 2.194334 3.497243 2.898288 10 H 2.110912 3.149433 2.532651 4.063491 3.628946 11 H 2.136560 3.270901 2.492758 4.199251 3.739500 12 C 2.545829 2.898288 3.527367 3.998169 2.489244 13 H 3.281897 3.628946 4.202832 4.695714 3.149433 14 H 3.308671 3.739500 4.193279 4.819822 3.270901 15 C 2.782108 3.002858 3.184427 3.554365 3.312680 16 C 3.397306 3.312680 4.112511 3.995903 3.002858 17 H 2.713205 3.389582 2.864196 3.998353 3.936514 18 H 3.891821 3.936514 4.698040 4.776359 3.389582 19 C 4.083712 3.500015 4.802341 3.868444 2.993115 20 C 3.206564 2.993115 3.416274 3.058945 3.500015 21 O 3.986598 3.336284 4.447395 3.328668 3.336284 22 O 3.621226 3.469187 3.480114 3.204667 4.298488 23 O 5.062474 4.298488 5.865688 4.609240 3.469187 6 7 8 9 10 6 C 0.000000 7 H 2.141313 0.000000 8 H 1.101781 2.498246 0.000000 9 C 2.545829 3.998169 3.527367 0.000000 10 H 3.281897 4.695714 4.202832 1.126771 0.000000 11 H 3.308671 4.819822 4.193279 1.124375 1.798308 12 C 1.483140 3.497243 2.194334 1.522202 2.164979 13 H 2.110912 4.063491 2.532651 2.164979 2.245115 14 H 2.136560 4.199251 2.492758 2.172159 2.885887 15 C 3.397306 3.995903 4.112511 3.065391 4.155182 16 C 2.782108 3.554365 3.184427 3.384371 4.505545 17 H 3.891821 4.776359 4.698040 2.779053 3.752716 18 H 2.713205 3.998353 2.864196 3.454871 4.505183 19 C 3.206564 3.058945 3.416274 4.447925 5.540495 20 C 4.083712 3.868444 4.802341 4.040217 5.058942 21 O 3.986598 3.328668 4.447395 4.763005 5.815042 22 O 5.062474 4.609240 5.865688 4.691914 5.582520 23 O 3.621226 3.204667 3.480114 5.365368 6.415159 11 12 13 14 15 11 H 0.000000 12 C 2.172159 0.000000 13 H 2.885887 1.126771 0.000000 14 H 2.269118 1.124375 1.798308 0.000000 15 C 2.787527 3.384371 4.505545 3.291982 0.000000 16 C 3.291982 3.065391 4.155182 2.787527 1.351557 17 H 2.163589 3.454871 4.505183 3.310793 1.089964 18 H 3.310793 2.779053 3.752716 2.163589 2.220073 19 C 4.583852 4.040217 5.058942 3.981574 2.304226 20 C 3.981574 4.447925 5.540495 4.583852 1.495572 21 O 4.891016 4.763005 5.815042 4.891016 2.355683 22 O 4.615781 5.365368 6.415159 5.603747 2.505400 23 O 5.603747 4.691914 5.582520 4.615781 3.505830 16 17 18 19 20 16 C 0.000000 17 H 2.220073 0.000000 18 H 1.089964 2.767699 0.000000 19 C 1.495572 3.379660 2.264912 0.000000 20 C 2.304226 2.264912 3.379660 2.273468 0.000000 21 O 2.355683 3.381400 3.381400 1.409843 1.409843 22 O 3.505830 2.921441 4.566161 3.405628 1.217536 23 O 2.505400 4.566161 2.921441 1.217536 3.405628 21 22 23 21 O 0.000000 22 O 2.243296 0.000000 23 O 2.243296 4.449547 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2047497 0.7849328 0.6145935 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7151747237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000036 0.000292 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000041 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.804001260350E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.51D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002140101 0.003254403 0.000175675 2 6 0.000292993 0.001096983 0.000035954 3 1 0.000314794 0.000444067 -0.000003904 4 1 -0.000010597 0.000046313 -0.000004844 5 6 0.000292993 0.001096983 -0.000035954 6 6 0.002140101 0.003254403 -0.000175675 7 1 -0.000010597 0.000046313 0.000004844 8 1 0.000314794 0.000444067 0.000003904 9 6 0.000839856 0.001758037 0.000012502 10 1 -0.000130238 0.000160428 0.000003907 11 1 0.000131820 -0.000050540 -0.000022223 12 6 0.000839856 0.001758037 -0.000012502 13 1 -0.000130238 0.000160428 -0.000003907 14 1 0.000131820 -0.000050540 0.000022223 15 6 -0.002871531 -0.003448891 -0.000021749 16 6 -0.002871531 -0.003448891 0.000021749 17 1 -0.000269280 -0.000307724 -0.000006510 18 1 -0.000269280 -0.000307724 0.000006510 19 6 -0.000913148 -0.001684696 -0.000003008 20 6 -0.000913148 -0.001684696 0.000003008 21 8 0.000300363 -0.000872487 0.000000000 22 8 0.000325048 -0.000832137 -0.000051708 23 8 0.000325048 -0.000832137 0.000051708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448891 RMS 0.001152908 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 = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004542784 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65801 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483529 1.639838 1.406968 2 6 0 1.414291 0.950611 0.723969 3 1 0 0.430846 1.594684 2.506559 4 1 0 2.168925 0.330929 1.233111 5 6 0 1.414291 0.950611 -0.723969 6 6 0 0.483529 1.639838 -1.406968 7 1 0 2.168925 0.330929 -1.233111 8 1 0 0.430846 1.594684 -2.506559 9 6 0 -0.490271 2.553034 0.761086 10 1 0 -0.262033 3.595236 1.123049 11 1 0 -1.523816 2.313477 1.133868 12 6 0 -0.490271 2.553034 -0.761086 13 1 0 -0.262033 3.595236 -1.123049 14 1 0 -1.523816 2.313477 -1.133868 15 6 0 -1.271847 -0.433974 0.675618 16 6 0 -1.271847 -0.433974 -0.675618 17 1 0 -1.836557 0.172778 1.383460 18 1 0 -1.836557 0.172778 -1.383460 19 6 0 -0.305694 -1.478572 -1.136710 20 6 0 -0.305694 -1.478572 1.136710 21 8 0 0.251576 -2.099015 0.000000 22 8 0 0.066182 -1.878985 2.224676 23 8 0 0.066182 -1.878985 -2.224676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344559 0.000000 3 H 1.101777 2.135327 0.000000 4 H 2.141034 1.101229 2.497932 0.000000 5 C 2.425334 1.447937 3.437775 2.187153 0.000000 6 C 2.813937 2.425334 3.914142 3.394675 1.344559 7 H 3.394675 2.187153 4.313134 2.466222 1.101229 8 H 3.914142 3.437775 5.013117 4.313134 2.135327 9 C 1.483030 2.489276 2.193984 3.497411 2.898362 10 H 2.111885 3.156480 2.529108 4.071532 3.635323 11 H 2.134902 3.264643 2.494323 4.192456 3.733823 12 C 2.546110 2.898362 3.527661 3.998237 2.489276 13 H 3.283357 3.635323 4.201945 4.702844 3.156480 14 H 3.307427 3.733823 4.194053 4.813463 3.264643 15 C 2.813701 3.022376 3.219777 3.568583 3.330354 16 C 3.423333 3.330354 4.140154 4.008396 3.022376 17 H 2.745108 3.407047 2.902462 4.011421 3.951493 18 H 3.914276 3.951493 4.721778 4.786997 3.407047 19 C 4.100933 3.510186 4.822946 3.874801 3.004935 20 C 3.228063 3.004935 3.444399 3.067136 3.510186 21 O 4.001548 3.343091 4.467482 3.331879 3.343091 22 O 3.636611 3.475074 3.504115 3.207561 4.303315 23 O 5.073966 4.303315 5.880811 4.611023 3.475074 6 7 8 9 10 6 C 0.000000 7 H 2.141034 0.000000 8 H 1.101777 2.497932 0.000000 9 C 2.546110 3.998237 3.527661 0.000000 10 H 3.283357 4.702844 4.201945 1.126630 0.000000 11 H 3.307427 4.813463 4.194053 1.124531 1.798644 12 C 1.483030 3.497411 2.193984 1.522172 2.165235 13 H 2.111885 4.071532 2.529108 2.165235 2.246097 14 H 2.134902 4.192456 2.494323 2.171740 2.885945 15 C 3.423333 4.008396 4.140154 3.088752 4.177853 16 C 2.813701 3.568583 3.219777 3.405466 4.526529 17 H 3.914276 4.786997 4.721778 2.804542 3.776263 18 H 2.745108 4.011421 2.902462 3.475224 4.524924 19 C 3.228063 3.067136 3.444399 4.459770 5.554453 20 C 4.100933 3.874801 4.822946 4.053272 5.074015 21 O 4.001548 3.331879 4.467482 4.771913 5.826623 22 O 5.073966 4.611023 5.880811 4.700482 5.593604 23 O 3.636611 3.207561 3.504115 5.372821 6.425114 11 12 13 14 15 11 H 0.000000 12 C 2.171740 0.000000 13 H 2.885945 1.126630 0.000000 14 H 2.267737 1.124531 1.798644 0.000000 15 C 2.796779 3.405466 4.526529 3.299427 0.000000 16 C 3.299427 3.088752 4.177853 2.796779 1.351236 17 H 2.177773 3.475224 4.524924 3.319238 1.089994 18 H 3.319238 2.804542 3.776263 2.177773 2.219651 19 C 4.584647 4.053272 5.074015 3.982897 2.304164 20 C 3.982897 4.459770 5.554453 4.584647 1.495742 21 O 4.889557 4.771913 5.826623 4.889557 2.355767 22 O 4.614618 5.372821 6.425114 5.602201 2.505585 23 O 5.602201 4.700482 5.593604 4.614618 3.505722 16 17 18 19 20 16 C 0.000000 17 H 2.219651 0.000000 18 H 1.089994 2.766921 0.000000 19 C 1.495742 3.379609 2.265256 0.000000 20 C 2.304164 2.265256 3.379609 2.273420 0.000000 21 O 2.355767 3.381613 3.381613 1.409826 1.409826 22 O 3.505722 2.921950 4.566048 3.405516 1.217494 23 O 2.505585 4.566048 2.921950 1.217494 3.405516 21 22 23 21 O 0.000000 22 O 2.243205 0.000000 23 O 2.243205 4.449352 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2021715 0.7794432 0.6118414 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1594584098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Endo_2.chk" B after Tr= 0.000036 0.000290 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000042 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.811325345055E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.75D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.48D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001955601 0.002998579 0.000138524 2 6 0.000377307 0.001173462 0.000027713 3 1 0.000282071 0.000398921 -0.000006242 4 1 0.000003502 0.000061716 -0.000004148 5 6 0.000377307 0.001173462 -0.000027713 6 6 0.001955601 0.002998579 -0.000138524 7 1 0.000003502 0.000061716 0.000004148 8 1 0.000282071 0.000398921 0.000006242 9 6 0.000801252 0.001667553 0.000011849 10 1 -0.000111048 0.000149369 0.000003770 11 1 0.000124153 -0.000035995 -0.000019836 12 6 0.000801252 0.001667553 -0.000011849 13 1 -0.000111048 0.000149369 -0.000003770 14 1 0.000124153 -0.000035995 0.000019836 15 6 -0.002673358 -0.003253643 -0.000015560 16 6 -0.002673358 -0.003253643 0.000015560 17 1 -0.000263077 -0.000302573 -0.000006544 18 1 -0.000263077 -0.000302573 0.000006544 19 6 -0.000859207 -0.001590072 -0.000003910 20 6 -0.000859207 -0.001590072 0.000003910 21 8 0.000218441 -0.000862314 0.000000000 22 8 0.000253582 -0.000836160 -0.000055602 23 8 0.000253582 -0.000836160 0.000055602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253643 RMS 0.001082071 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 = 0.000000112 at pt 68 Maximum DWI gradient std dev = 0.004300813 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91682 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02963 -4.91682 2 -0.02890 -4.65801 3 -0.02811 -4.39921 4 -0.02727 -4.14040 5 -0.02636 -3.88160 6 -0.02537 -3.62279 7 -0.02428 -3.36399 8 -0.02309 -3.10518 9 -0.02177 -2.84638 10 -0.02030 -2.58757 11 -0.01866 -2.32876 12 -0.01684 -2.06997 13 -0.01482 -1.81118 14 -0.01259 -1.55242 15 -0.01017 -1.29368 16 -0.00760 -1.03496 17 -0.00500 -0.77624 18 -0.00258 -0.51752 19 -0.00074 -0.25881 20 0.00000 0.00000 21 -0.00088 0.25886 22 -0.00359 0.51764 23 -0.00797 0.77642 24 -0.01365 1.03521 25 -0.02032 1.29399 26 -0.02773 1.55278 27 -0.03572 1.81158 28 -0.04416 2.07038 29 -0.05290 2.32919 30 -0.06178 2.58800 31 -0.07061 2.84681 32 -0.07911 3.10563 33 -0.08699 3.36442 34 -0.09389 3.62318 35 -0.09945 3.88180 36 -0.10337 4.13988 37 -0.10566 4.39582 38 -0.10678 4.64815 39 -0.10738 4.90154 -------------------------------------------------------------------------- Total number of points: 38 Total number of gradient calculations: 39 Total number of Hessian calculations: 39 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483529 1.639838 1.406968 2 6 0 1.414291 0.950611 0.723969 3 1 0 0.430846 1.594684 2.506559 4 1 0 2.168925 0.330929 1.233111 5 6 0 1.414291 0.950611 -0.723969 6 6 0 0.483529 1.639838 -1.406968 7 1 0 2.168925 0.330929 -1.233111 8 1 0 0.430846 1.594684 -2.506559 9 6 0 -0.490271 2.553034 0.761086 10 1 0 -0.262033 3.595236 1.123049 11 1 0 -1.523816 2.313477 1.133868 12 6 0 -0.490271 2.553034 -0.761086 13 1 0 -0.262033 3.595236 -1.123049 14 1 0 -1.523816 2.313477 -1.133868 15 6 0 -1.271847 -0.433974 0.675618 16 6 0 -1.271847 -0.433974 -0.675618 17 1 0 -1.836557 0.172778 1.383460 18 1 0 -1.836557 0.172778 -1.383460 19 6 0 -0.305694 -1.478572 -1.136710 20 6 0 -0.305694 -1.478572 1.136710 21 8 0 0.251576 -2.099015 0.000000 22 8 0 0.066182 -1.878985 2.224676 23 8 0 0.066182 -1.878985 -2.224676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344559 0.000000 3 H 1.101777 2.135327 0.000000 4 H 2.141034 1.101229 2.497932 0.000000 5 C 2.425334 1.447937 3.437775 2.187153 0.000000 6 C 2.813937 2.425334 3.914142 3.394675 1.344559 7 H 3.394675 2.187153 4.313134 2.466222 1.101229 8 H 3.914142 3.437775 5.013117 4.313134 2.135327 9 C 1.483030 2.489276 2.193984 3.497411 2.898362 10 H 2.111885 3.156480 2.529108 4.071532 3.635323 11 H 2.134902 3.264643 2.494323 4.192456 3.733823 12 C 2.546110 2.898362 3.527661 3.998237 2.489276 13 H 3.283357 3.635323 4.201945 4.702844 3.156480 14 H 3.307427 3.733823 4.194053 4.813463 3.264643 15 C 2.813701 3.022376 3.219777 3.568583 3.330354 16 C 3.423333 3.330354 4.140154 4.008396 3.022376 17 H 2.745108 3.407047 2.902462 4.011421 3.951493 18 H 3.914276 3.951493 4.721778 4.786997 3.407047 19 C 4.100933 3.510186 4.822946 3.874801 3.004935 20 C 3.228063 3.004935 3.444399 3.067136 3.510186 21 O 4.001548 3.343091 4.467482 3.331879 3.343091 22 O 3.636611 3.475074 3.504115 3.207561 4.303315 23 O 5.073966 4.303315 5.880811 4.611023 3.475074 6 7 8 9 10 6 C 0.000000 7 H 2.141034 0.000000 8 H 1.101777 2.497932 0.000000 9 C 2.546110 3.998237 3.527661 0.000000 10 H 3.283357 4.702844 4.201945 1.126630 0.000000 11 H 3.307427 4.813463 4.194053 1.124531 1.798644 12 C 1.483030 3.497411 2.193984 1.522172 2.165235 13 H 2.111885 4.071532 2.529108 2.165235 2.246097 14 H 2.134902 4.192456 2.494323 2.171740 2.885945 15 C 3.423333 4.008396 4.140154 3.088752 4.177853 16 C 2.813701 3.568583 3.219777 3.405466 4.526529 17 H 3.914276 4.786997 4.721778 2.804542 3.776263 18 H 2.745108 4.011421 2.902462 3.475224 4.524924 19 C 3.228063 3.067136 3.444399 4.459770 5.554453 20 C 4.100933 3.874801 4.822946 4.053272 5.074015 21 O 4.001548 3.331879 4.467482 4.771913 5.826623 22 O 5.073966 4.611023 5.880811 4.700482 5.593604 23 O 3.636611 3.207561 3.504115 5.372821 6.425114 11 12 13 14 15 11 H 0.000000 12 C 2.171740 0.000000 13 H 2.885945 1.126630 0.000000 14 H 2.267737 1.124531 1.798644 0.000000 15 C 2.796779 3.405466 4.526529 3.299427 0.000000 16 C 3.299427 3.088752 4.177853 2.796779 1.351236 17 H 2.177773 3.475224 4.524924 3.319238 1.089994 18 H 3.319238 2.804542 3.776263 2.177773 2.219651 19 C 4.584647 4.053272 5.074015 3.982897 2.304164 20 C 3.982897 4.459770 5.554453 4.584647 1.495742 21 O 4.889557 4.771913 5.826623 4.889557 2.355767 22 O 4.614618 5.372821 6.425114 5.602201 2.505585 23 O 5.602201 4.700482 5.593604 4.614618 3.505722 16 17 18 19 20 16 C 0.000000 17 H 2.219651 0.000000 18 H 1.089994 2.766921 0.000000 19 C 1.495742 3.379609 2.265256 0.000000 20 C 2.304164 2.265256 3.379609 2.273420 0.000000 21 O 2.355767 3.381613 3.381613 1.409826 1.409826 22 O 3.505722 2.921950 4.566048 3.405516 1.217494 23 O 2.505585 4.566048 2.921950 1.217494 3.405516 21 22 23 21 O 0.000000 22 O 2.243205 0.000000 23 O 2.243205 4.449352 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2021715 0.7794432 0.6118414 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55583 -1.45551 -1.43904 -1.38471 -1.26730 Alpha occ. eigenvalues -- -1.17800 -1.17736 -0.98137 -0.89698 -0.84841 Alpha occ. eigenvalues -- -0.84189 -0.83208 -0.68824 -0.65656 -0.64678 Alpha occ. eigenvalues -- -0.64583 -0.62429 -0.60453 -0.59622 -0.56832 Alpha occ. eigenvalues -- -0.56182 -0.55856 -0.55625 -0.52853 -0.50773 Alpha occ. eigenvalues -- -0.47393 -0.46946 -0.44889 -0.44726 -0.44238 Alpha occ. eigenvalues -- -0.43553 -0.43494 -0.41517 -0.33881 Alpha virt. eigenvalues -- -0.04844 -0.00279 0.04304 0.04390 0.05394 Alpha virt. eigenvalues -- 0.06505 0.07332 0.09045 0.12406 0.12463 Alpha virt. eigenvalues -- 0.12565 0.12976 0.13574 0.14011 0.14309 Alpha virt. eigenvalues -- 0.14540 0.14748 0.15578 0.15969 0.16249 Alpha virt. eigenvalues -- 0.17512 0.17643 0.18539 0.19630 0.19768 Alpha virt. eigenvalues -- 0.20851 0.21625 0.21860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161092 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146881 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867839 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.855654 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146881 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161092 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855654 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867839 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.132915 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903651 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.921275 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132915 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.903651 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.921275 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.153029 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.153029 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811990 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811990 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.679756 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.679756 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254751 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.238542 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.238542 Mulliken charges: 1 1 C -0.161092 2 C -0.146881 3 H 0.132161 4 H 0.144346 5 C -0.146881 6 C -0.161092 7 H 0.144346 8 H 0.132161 9 C -0.132915 10 H 0.096349 11 H 0.078725 12 C -0.132915 13 H 0.096349 14 H 0.078725 15 C -0.153029 16 C -0.153029 17 H 0.188010 18 H 0.188010 19 C 0.320244 20 C 0.320244 21 O -0.254751 22 O -0.238542 23 O -0.238542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028931 2 C -0.002535 5 C -0.002535 6 C -0.028931 9 C 0.042159 12 C 0.042159 15 C 0.034981 16 C 0.034981 19 C 0.320244 20 C 0.320244 21 O -0.254751 22 O -0.238542 23 O -0.238542 APT charges: 1 1 C -0.161092 2 C -0.146881 3 H 0.132161 4 H 0.144346 5 C -0.146881 6 C -0.161092 7 H 0.144346 8 H 0.132161 9 C -0.132915 10 H 0.096349 11 H 0.078725 12 C -0.132915 13 H 0.096349 14 H 0.078725 15 C -0.153029 16 C -0.153029 17 H 0.188010 18 H 0.188010 19 C 0.320244 20 C 0.320244 21 O -0.254751 22 O -0.238542 23 O -0.238542 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028931 2 C -0.002535 5 C -0.002535 6 C -0.028931 9 C 0.042159 12 C 0.042159 15 C 0.034981 16 C 0.034981 19 C 0.320244 20 C 0.320244 21 O -0.254751 22 O -0.238542 23 O -0.238542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9921 Y= 4.0707 Z= 0.0000 Tot= 5.0521 N-N= 4.601594584098D+02 E-N=-8.225015116775D+02 KE=-4.696264511108D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.389 -25.079 48.833 0.000 0.000 114.076 This type of calculation cannot be archived. It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 16:36:01 2015.