Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4112. 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 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoir c1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,recorrect=never,calcfc) ram1 geom=connectivity gen chk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,131=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=2,116=1,135=40,140=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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,131=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=2,116=1,135=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=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=50,44=3,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84608 -0.69838 1.43617 H 0.34896 -1.25398 2.24585 C 0.84623 0.69886 1.43599 H 0.34923 1.25479 2.24551 C 1.30327 -1.35722 0.2971 H 1.15309 -2.44423 0.192 C 1.30358 1.35729 0.29673 H 1.15362 2.44432 0.19138 C -0.27737 0.70423 -1.02627 H 0.1421 1.34894 -1.80273 C -0.27731 -0.70426 -1.02623 H 0.14237 -1.34896 -1.80258 C 2.40167 -0.76169 -0.51564 H 3.37617 -1.12971 -0.08778 H 2.35264 -1.14482 -1.56951 C 2.40171 0.76129 -0.51601 H 2.35235 1.14387 -1.57007 H 3.37636 1.12948 -0.08865 C -1.46697 -1.13963 -0.24328 C -1.46698 1.13961 -0.24327 O -1.94944 2.21955 0.05793 O -1.94945 -2.21957 0.05792 O -2.15491 -0.00002 0.21849 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 = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = All updating 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 0.846076 -0.698382 1.436174 2 1 0 0.348956 -1.253977 2.245852 3 6 0 0.846229 0.698857 1.435988 4 1 0 0.349233 1.254787 2.245512 5 6 0 1.303270 -1.357215 0.297097 6 1 0 1.153086 -2.444229 0.191998 7 6 0 1.303578 1.357293 0.296734 8 1 0 1.153620 2.444315 0.191375 9 6 0 -0.277366 0.704230 -1.026266 10 1 0 0.142101 1.348936 -1.802729 11 6 0 -0.277313 -0.704261 -1.026230 12 1 0 0.142370 -1.348963 -1.802577 13 6 0 2.401672 -0.761686 -0.515636 14 1 0 3.376168 -1.129707 -0.087782 15 1 0 2.352637 -1.144816 -1.569513 16 6 0 2.401711 0.761289 -0.516006 17 1 0 2.352353 1.143871 -1.570069 18 1 0 3.376358 1.129479 -0.088651 19 6 0 -1.466973 -1.139626 -0.243275 20 6 0 -1.466981 1.139606 -0.243271 21 8 0 -1.949435 2.219553 0.057934 22 8 0 -1.949445 -2.219574 0.057917 23 8 0 -2.154907 -0.000020 0.218490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 C 1.397239 2.171801 0.000000 4 H 2.171808 2.508764 1.100633 0.000000 5 C 1.393048 2.172330 2.394450 3.395447 0.000000 6 H 2.165689 2.506320 3.394210 4.306486 1.102361 7 C 2.394458 3.395452 1.393056 2.172330 2.714508 8 H 3.394209 4.306475 2.165681 2.506291 3.805943 9 C 3.048451 3.864403 2.706509 3.376429 2.915348 10 H 3.895842 4.817567 3.377527 4.054630 3.616744 11 C 2.706561 3.376525 3.048541 3.864547 2.162357 12 H 3.377568 4.054809 3.895804 4.817606 2.399247 13 C 2.496688 3.475890 2.891613 3.987807 1.490529 14 H 2.984937 3.824304 3.473631 4.504710 2.120565 15 H 3.391634 4.310877 3.834245 4.932153 2.151864 16 C 2.891651 3.987852 2.496738 3.475944 2.521065 17 H 3.834092 4.931990 3.391582 4.310853 3.292767 18 H 3.473974 4.505100 2.985216 3.824592 3.260390 19 C 2.892307 3.083250 3.398654 3.902035 2.830829 20 C 3.398377 3.901615 2.892250 3.083171 3.768342 21 O 4.269517 4.704784 3.468038 3.316647 4.840512 22 O 3.468221 3.316939 4.269908 4.705388 3.373577 23 O 3.313059 3.457157 3.313238 3.457467 3.715797 6 7 8 9 10 6 H 0.000000 7 C 3.805941 0.000000 8 H 4.888544 1.102363 0.000000 9 C 3.666491 2.162453 2.560911 0.000000 10 H 4.403309 2.399342 2.489875 1.092929 0.000000 11 C 2.560783 2.915382 3.666560 1.408491 2.234833 12 H 2.489876 3.616536 4.403116 2.234824 2.697899 13 C 2.211485 2.521077 3.512256 3.096272 3.349178 14 H 2.597756 3.260161 4.217971 4.194328 4.420849 15 H 2.496060 3.293016 4.173755 3.260522 3.340607 16 C 3.512219 1.490524 2.211492 2.727833 2.665862 17 H 4.173438 2.151844 2.496157 2.721108 2.231904 18 H 4.218186 2.120575 2.597647 3.796005 3.666966 19 C 2.959081 3.768576 4.461061 2.329816 3.348725 20 C 4.460727 2.831076 2.959516 1.489234 2.250527 21 O 5.603077 3.373813 3.114045 2.503499 2.931649 22 O 3.113542 4.840782 5.603453 3.538351 4.535508 23 O 4.113110 3.716119 4.113619 2.360200 3.343838 11 12 13 14 15 11 C 0.000000 12 H 1.092927 0.000000 13 C 2.727813 2.665625 0.000000 14 H 3.796000 3.666885 1.126118 0.000000 15 H 2.721375 2.231877 1.122430 1.800936 0.000000 16 C 3.096019 3.348589 1.522975 2.169979 2.178422 17 H 3.259831 3.339507 2.178396 2.900781 2.288687 18 H 4.194159 4.420282 2.169985 2.259186 2.900582 19 C 1.489245 2.250606 3.896593 4.845647 4.043310 20 C 2.329846 3.348794 4.319209 5.350706 4.644027 21 O 3.538374 4.535577 5.305554 6.292918 5.698718 22 O 2.503512 2.931739 4.624567 5.437940 4.723510 23 O 2.360221 3.343926 4.677765 5.653564 4.982516 16 17 18 19 20 16 C 0.000000 17 H 1.122432 0.000000 18 H 1.126114 1.800942 0.000000 19 C 4.319094 4.643489 5.350757 0.000000 20 C 3.896702 4.043232 4.845817 2.279232 0.000000 21 O 4.624761 4.723650 5.438182 3.406990 1.220562 22 O 5.305421 5.698120 6.292997 1.220567 3.406989 23 O 4.677803 4.982251 5.653759 1.408965 1.408976 21 22 23 21 O 0.000000 22 O 4.439127 0.000000 23 O 2.234838 2.234820 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2577826 0.8581036 0.6509634 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 468.6220445010 Hartrees. Integral buffers will 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) = -0.515047954432E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=3.84D-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 -1.44115 -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 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150344 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847287 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083456 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861274 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083421 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861278 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206900 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826731 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206857 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826725 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909900 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909902 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900619 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 3.678891 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678886 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265258 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258666 Mulliken charges: 1 1 C -0.150344 2 H 0.152713 3 C -0.150351 4 H 0.152714 5 C -0.083456 6 H 0.138726 7 C -0.083421 8 H 0.138722 9 C -0.206900 10 H 0.173269 11 C -0.206857 12 H 0.173275 13 C -0.140039 14 H 0.099376 15 H 0.090100 16 C -0.140038 17 H 0.090098 18 H 0.099381 19 C 0.321109 20 C 0.321114 21 O -0.265258 22 O -0.265266 23 O -0.258666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002368 3 C 0.002363 5 C 0.055270 7 C 0.055301 9 C -0.033632 11 C -0.033582 13 C 0.049437 16 C 0.049441 19 C 0.321109 20 C 0.321114 21 O -0.265258 22 O -0.265266 23 O -0.258666 APT charges: 1 1 C -0.150344 2 H 0.152713 3 C -0.150351 4 H 0.152714 5 C -0.083456 6 H 0.138726 7 C -0.083421 8 H 0.138722 9 C -0.206900 10 H 0.173269 11 C -0.206857 12 H 0.173275 13 C -0.140039 14 H 0.099376 15 H 0.090100 16 C -0.140038 17 H 0.090098 18 H 0.099381 19 C 0.321109 20 C 0.321114 21 O -0.265258 22 O -0.265266 23 O -0.258666 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002368 3 C 0.002363 5 C 0.055270 7 C 0.055301 9 C -0.033632 11 C -0.033582 13 C 0.049437 16 C 0.049441 19 C 0.321109 20 C 0.321114 21 O -0.265258 22 O -0.265266 23 O -0.258666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0002 Z= -1.9280 Tot= 6.1661 N-N= 4.686220445010D+02 E-N=-8.394475454310D+02 KE=-4.711704577824D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.323 0.003 116.029 0.816 -0.001 72.230 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013891 -0.000001528 0.000003653 2 1 0.000000408 -0.000000571 -0.000000672 3 6 -0.000003677 0.000007551 -0.000008573 4 1 0.000001624 -0.000000086 -0.000000096 5 6 0.000016280 -0.000005319 0.000002520 6 1 -0.000003586 -0.000002975 -0.000000034 7 6 -0.000000690 -0.000002934 0.000010421 8 1 -0.000002590 0.000000362 -0.000002647 9 6 -0.000000778 -0.000002114 0.000004758 10 1 0.000002893 -0.000000674 0.000001642 11 6 -0.000013847 0.000013124 0.000019312 12 1 -0.000007329 -0.000001230 -0.000001605 13 6 0.000003320 0.000006888 -0.000005168 14 1 0.000000181 0.000001988 -0.000000224 15 1 -0.000000103 0.000001144 0.000000713 16 6 0.000000858 -0.000006968 -0.000009421 17 1 0.000001619 0.000002428 0.000000723 18 1 0.000000869 -0.000002526 0.000000467 19 6 0.000004606 0.000003594 -0.000001989 20 6 0.000001426 -0.000020268 -0.000001473 21 8 -0.000004577 0.000009534 0.000000904 22 8 0.000000212 -0.000005441 -0.000002545 23 8 0.000016771 0.000006021 -0.000010666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020268 RMS 0.000006507 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 0.926980 -0.693624 1.427851 2 1 0 0.442362 -1.256689 2.239923 3 6 0 0.927131 0.694096 1.427667 4 1 0 0.442636 1.257494 2.239582 5 6 0 1.372688 -1.353268 0.272391 6 1 0 1.231873 -2.442968 0.179137 7 6 0 1.372995 1.353343 0.272032 8 1 0 1.232403 2.443051 0.178513 9 6 0 -0.183270 0.710631 -1.025425 10 1 0 0.209175 1.342710 -1.827831 11 6 0 -0.183217 -0.710665 -1.025385 12 1 0 0.209449 -1.342747 -1.827678 13 6 0 2.484259 -0.761752 -0.527067 14 1 0 3.455790 -1.131007 -0.094860 15 1 0 2.438864 -1.144177 -1.581590 16 6 0 2.484298 0.761351 -0.527437 17 1 0 2.438581 1.143227 -1.582148 18 1 0 3.455983 1.130777 -0.095729 19 6 0 -1.383771 -1.139636 -0.254957 20 6 0 -1.383777 1.139613 -0.254952 21 8 0 -1.867708 2.219305 0.046378 22 8 0 -1.867718 -2.219329 0.046361 23 8 0 -2.072085 -0.000022 0.205673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100617 0.000000 3 C 1.387720 2.168023 0.000000 4 H 2.168030 2.514183 1.100617 0.000000 5 C 1.403166 2.178535 2.392673 3.398664 0.000000 6 H 2.170819 2.505478 3.390113 4.308334 1.102711 7 C 2.392681 3.398668 1.403173 2.178534 2.706611 8 H 3.390112 4.308324 2.170811 2.505451 3.800070 9 C 3.036964 3.863193 2.692755 3.369137 2.892233 10 H 3.906580 4.832998 3.396238 4.074998 3.610124 11 C 2.692805 3.369233 3.037054 3.863334 2.125559 12 H 3.396275 4.075172 3.906542 4.833035 2.400735 13 C 2.500293 3.474268 2.892253 3.987470 1.491514 14 H 2.984097 3.814152 3.470332 4.498183 2.126873 15 H 3.397871 4.313078 3.836693 4.935008 2.148883 16 C 2.892291 3.987515 2.500345 3.474325 2.519329 17 H 3.836542 4.934847 3.397821 4.313058 3.287542 18 H 3.470676 4.498575 2.984379 3.814445 3.262838 19 C 2.893154 3.094008 3.396184 3.912124 2.814569 20 C 3.395906 3.911706 2.893094 3.093926 3.753751 21 O 4.266603 4.714933 3.470641 3.327598 4.828511 22 O 3.470825 3.327890 4.266994 4.715533 3.361753 23 O 3.311978 3.469846 3.312155 3.470152 3.701647 6 7 8 9 10 6 H 0.000000 7 C 3.800069 0.000000 8 H 4.886019 1.102712 0.000000 9 C 3.660436 2.125661 2.540645 0.000000 10 H 4.405132 2.400836 2.506623 1.094254 0.000000 11 C 2.540517 2.892269 3.660502 1.421296 2.239250 12 H 2.506621 3.609920 4.404940 2.239240 2.685456 13 C 2.212167 2.519343 3.512228 3.087391 3.361064 14 H 2.596561 3.262612 4.218065 4.183341 4.434295 15 H 2.498769 3.287795 4.173932 3.259635 3.349142 16 C 3.512190 1.491509 2.212175 2.714128 2.684248 17 H 4.173616 2.148861 2.498866 2.714993 2.251756 18 H 4.218278 2.126880 2.596455 3.779553 3.686035 19 C 2.954438 3.753987 4.457342 2.336302 3.342671 20 C 4.457011 2.814816 2.954867 1.489587 2.247819 21 O 5.600162 3.361989 3.110982 2.502436 2.931641 22 O 3.110483 4.828782 5.600536 3.545526 4.529260 23 O 4.109116 3.701970 4.109621 2.363948 3.337995 11 12 13 14 15 11 C 0.000000 12 H 1.094252 0.000000 13 C 2.714104 2.684010 0.000000 14 H 3.779543 3.685950 1.125622 0.000000 15 H 2.715254 2.251729 1.122644 1.801300 0.000000 16 C 3.087139 3.360476 1.523103 2.170700 2.178150 17 H 3.258946 3.348042 2.178125 2.901531 2.287404 18 H 4.183174 4.433729 2.170706 2.261784 2.901332 19 C 1.489599 2.247900 3.895959 4.842216 4.046296 20 C 2.336330 3.342745 4.318673 5.348154 4.646315 21 O 3.545548 4.529335 5.306143 6.291595 5.701741 22 O 2.502449 2.931730 4.625263 5.435451 4.727878 23 O 2.363967 3.338087 4.677330 5.650386 4.985184 16 17 18 19 20 16 C 0.000000 17 H 1.122646 0.000000 18 H 1.125619 1.801305 0.000000 19 C 4.318559 4.645780 5.348209 0.000000 20 C 3.896067 4.046219 4.842386 2.279248 0.000000 21 O 4.625457 4.728019 5.435694 3.406975 1.220952 22 O 5.306010 5.701144 6.291676 1.220957 3.406975 23 O 4.677368 4.984921 5.650583 1.408786 1.408797 21 22 23 21 O 0.000000 22 O 4.438634 0.000000 23 O 2.234402 2.234384 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598684 0.8602238 0.6520611 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 468.8216171342 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.154855 -0.000003 -0.021653 Rot= 1.000000 0.000000 -0.000052 0.000000 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) = -0.523835960251E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807046 0.002683807 0.002111591 2 1 0.000639933 -0.000103723 0.000219184 3 6 -0.000797603 -0.002677335 0.002100654 4 1 0.000641007 0.000102928 0.000219750 5 6 -0.007495363 0.002176560 -0.008285133 6 1 -0.000085087 0.000092855 -0.000012868 7 6 -0.007512510 -0.002184900 -0.008274910 8 1 -0.000084262 -0.000095442 -0.000015544 9 6 0.007532258 0.004714350 0.006891981 10 1 -0.000906633 -0.000588618 -0.000369878 11 6 0.007519432 -0.004703370 0.006909057 12 1 -0.000916662 0.000586350 -0.000373201 13 6 0.000411919 -0.000061353 0.000060691 14 1 -0.000120909 -0.000050536 0.000183141 15 1 0.000191657 0.000036902 -0.000015308 16 6 0.000409716 0.000061192 0.000056183 17 1 0.000193439 -0.000033386 -0.000015361 18 1 -0.000120109 0.000050070 0.000183824 19 6 0.000500108 -0.000064998 -0.000093419 20 6 0.000497770 0.000048487 -0.000092453 21 8 -0.000163635 -0.000257529 -0.000146278 22 8 -0.000158968 0.000261564 -0.000149679 23 8 0.000631549 0.000006123 -0.001092025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008285133 RMS 0.002805555 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 = 0.000007226 at pt 51 Maximum DWI gradient std dev = 0.059995450 at pt 4 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 0.925764 -0.688958 1.431086 2 1 0 0.454295 -1.259567 2.245496 3 6 0 0.925923 0.689432 1.430900 4 1 0 0.454591 1.260367 2.245162 5 6 0 1.360242 -1.349513 0.258916 6 1 0 1.230063 -2.442028 0.178619 7 6 0 1.360532 1.349579 0.258556 8 1 0 1.230586 2.442098 0.177966 9 6 0 -0.171141 0.717542 -1.013488 10 1 0 0.194004 1.335949 -1.840994 11 6 0 -0.171104 -0.717566 -1.013433 12 1 0 0.194159 -1.336004 -1.840873 13 6 0 2.484950 -0.761818 -0.526997 14 1 0 3.453705 -1.132233 -0.091020 15 1 0 2.442758 -1.143428 -1.582182 16 6 0 2.484988 0.761420 -0.527368 17 1 0 2.442506 1.142513 -1.582731 18 1 0 3.453894 1.131997 -0.091866 19 6 0 -1.382818 -1.139623 -0.255248 20 6 0 -1.382825 1.139593 -0.255247 21 8 0 -1.867962 2.219063 0.046238 22 8 0 -1.867970 -2.219090 0.046219 23 8 0 -2.071315 -0.000017 0.204343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100519 0.000000 3 C 1.378391 2.164393 0.000000 4 H 2.164393 2.519934 1.100520 0.000000 5 C 1.413890 2.185253 2.391543 3.402478 0.000000 6 H 2.175896 2.504398 3.386259 4.310416 1.103170 7 C 2.391544 3.402475 1.413884 2.185244 2.699091 8 H 3.386258 4.310410 2.175891 2.504387 3.794691 9 C 3.026117 3.862784 2.679435 3.362291 2.869993 10 H 3.916916 4.848077 3.414525 4.095154 3.602976 11 C 2.679479 3.362366 3.026198 3.862920 2.088838 12 H 3.414619 4.095354 3.916934 4.848160 2.401883 13 C 2.504088 3.472467 2.893104 3.987036 1.492653 14 H 2.983921 3.804206 3.467620 4.491878 2.133601 15 H 3.404055 4.314926 3.839118 4.937570 2.145682 16 C 2.893150 3.987088 2.504132 3.472518 2.517803 17 H 3.838995 4.937438 3.404009 4.314912 3.282248 18 H 3.467953 4.492264 2.984177 3.804471 3.265627 19 C 2.894196 3.105332 3.393939 3.922764 2.798713 20 C 3.393656 3.922332 2.894141 3.105275 3.739576 21 O 4.263718 4.725513 3.473162 3.338954 4.816769 22 O 3.473342 3.339223 4.264115 4.726126 3.350038 23 O 3.310894 3.483026 3.311075 3.483347 3.687776 6 7 8 9 10 6 H 0.000000 7 C 3.794693 0.000000 8 H 4.884126 1.103168 0.000000 9 C 3.656142 2.088920 2.521606 0.000000 10 H 4.407422 2.401891 2.524731 1.095685 0.000000 11 C 2.521513 2.870008 3.656178 1.435107 2.243899 12 H 2.524823 3.602829 4.407261 2.243894 2.671953 13 C 2.212632 2.517817 3.512190 3.078961 3.372780 14 H 2.594774 3.265420 4.217874 4.172784 4.447469 15 H 2.501481 3.282470 4.174144 3.258694 3.357259 16 C 3.512168 1.492651 2.212623 2.700603 2.702647 17 H 4.173883 2.145666 2.501545 2.708467 2.271537 18 H 4.218084 2.133612 2.594662 3.763248 3.705121 19 C 2.951551 3.739798 4.454916 2.343533 3.336078 20 C 4.454597 2.798945 2.951967 1.490381 2.244892 21 O 5.598308 3.350262 3.109356 2.501356 2.931423 22 O 3.108865 4.817022 5.598668 3.553310 4.522346 23 O 4.106479 3.688078 4.106966 2.368261 3.331648 11 12 13 14 15 11 C 0.000000 12 H 1.095692 0.000000 13 C 2.700592 2.702532 0.000000 14 H 3.763248 3.705152 1.125065 0.000000 15 H 2.708709 2.271608 1.122863 1.801584 0.000000 16 C 3.078713 3.372295 1.523238 2.171344 2.177811 17 H 3.258059 3.356300 2.177809 2.902102 2.285941 18 H 4.172622 4.447013 2.171342 2.264230 2.901895 19 C 1.490379 2.244912 3.895666 4.839317 4.049173 20 C 2.343535 3.336116 4.318437 5.346045 4.648444 21 O 3.553310 4.522392 5.306796 6.290482 5.704419 22 O 2.501358 2.931439 4.626027 5.433260 4.731925 23 O 2.368260 3.331687 4.677044 5.647565 4.987575 16 17 18 19 20 16 C 0.000000 17 H 1.122866 0.000000 18 H 1.125064 1.801581 0.000000 19 C 4.318325 4.647953 5.346095 0.000000 20 C 3.895772 4.049122 4.839484 2.279216 0.000000 21 O 4.626221 4.732086 5.433501 3.406908 1.221272 22 O 5.306664 5.703863 6.290555 1.221272 3.406905 23 O 4.677080 4.987343 5.647754 1.408528 1.408528 21 22 23 21 O 0.000000 22 O 4.438153 0.000000 23 O 2.233980 2.233973 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617422 0.8622170 0.6530803 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 469.0012665124 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= -0.000063 0.000000 -0.000080 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.550953268124E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001477273 0.004308898 0.003752188 2 1 0.001340734 -0.000223852 0.000445149 3 6 -0.001475752 -0.004307942 0.003753770 4 1 0.001341262 0.000223458 0.000445111 5 6 -0.015477779 0.004631677 -0.016383716 6 1 -0.000145763 0.000238571 -0.000020981 7 6 -0.015484715 -0.004635247 -0.016381792 8 1 -0.000146411 -0.000238497 -0.000021394 9 6 0.015321735 0.008930631 0.013918955 10 1 -0.001768734 -0.001198419 -0.000654430 11 6 0.015318682 -0.008930855 0.013921714 12 1 -0.001771495 0.001199969 -0.000651646 13 6 0.000778323 -0.000116331 0.000102892 14 1 -0.000262339 -0.000125350 0.000392805 15 1 0.000411563 0.000085015 -0.000040423 16 6 0.000778918 0.000117427 0.000103787 17 1 0.000412453 -0.000084607 -0.000040150 18 1 -0.000262483 0.000125327 0.000393653 19 6 0.001009841 -0.000177483 -0.000052211 20 6 0.001012052 0.000177946 -0.000054695 21 8 -0.000346462 -0.000589362 -0.000323176 22 8 -0.000345792 0.000587505 -0.000323695 23 8 0.001239438 0.000001522 -0.002281716 ------------------------------------------------------------------- Cartesian Forces: Max 0.016383716 RMS 0.005609961 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 = 0.000009961 at pt 49 Maximum DWI gradient std dev = 0.039850583 at pt 55 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51763 # 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 0.924584 -0.685063 1.434091 2 1 0 0.467099 -1.262642 2.251114 3 6 0 0.924744 0.685537 1.433907 4 1 0 0.467399 1.263440 2.250781 5 6 0 1.347541 -1.345690 0.245420 6 1 0 1.228600 -2.440833 0.178185 7 6 0 1.347826 1.345754 0.245061 8 1 0 1.229117 2.440902 0.177529 9 6 0 -0.158803 0.724418 -1.001627 10 1 0 0.179281 1.328268 -1.852324 11 6 0 -0.158768 -0.724441 -1.001568 12 1 0 0.179427 -1.328326 -1.852195 13 6 0 2.485548 -0.761882 -0.526906 14 1 0 3.451270 -1.133603 -0.086905 15 1 0 2.446880 -1.142613 -1.582737 16 6 0 2.485587 0.761485 -0.527276 17 1 0 2.446636 1.141701 -1.583285 18 1 0 3.451459 1.133368 -0.087744 19 6 0 -1.381894 -1.139638 -0.255314 20 6 0 -1.381899 1.139609 -0.255315 21 8 0 -1.868215 2.218764 0.046055 22 8 0 -1.868223 -2.218792 0.046036 23 8 0 -2.070570 -0.000017 0.202924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100189 0.000000 3 C 1.370600 2.161635 0.000000 4 H 2.161634 2.526082 1.100190 0.000000 5 C 1.424170 2.192005 2.391055 3.406418 0.000000 6 H 2.180013 2.503009 3.382803 4.312391 1.103633 7 C 2.391054 3.406414 1.424163 2.191994 2.691444 8 H 3.382801 4.312385 2.180008 2.502999 3.789052 9 C 3.015474 3.862704 2.665973 3.355716 2.847726 10 H 3.925494 4.861467 3.430472 4.113719 3.593802 11 C 2.666016 3.355788 3.015556 3.862840 2.051803 12 H 3.430558 4.113906 3.925508 4.861542 2.400995 13 C 2.507593 3.470201 2.894118 3.986276 1.494115 14 H 2.983080 3.793187 3.464892 4.484873 2.140350 15 H 3.409984 4.316521 3.841767 4.939970 2.142882 16 C 2.894165 3.986331 2.507636 3.470251 2.516424 17 H 3.841649 4.939843 3.409940 4.316510 3.277085 18 H 3.465223 4.485256 2.983331 3.793446 3.268516 19 C 2.894921 3.117064 3.391948 3.933850 2.782625 20 C 3.391664 3.933420 2.894867 3.117010 3.725223 21 O 4.261289 4.736683 3.475275 3.350903 4.804806 22 O 3.475456 3.351167 4.261687 4.737296 3.338142 23 O 3.309986 3.497009 3.310167 3.497331 3.673707 6 7 8 9 10 6 H 0.000000 7 C 3.789053 0.000000 8 H 4.881735 1.103631 0.000000 9 C 3.651802 2.051881 2.502608 0.000000 10 H 4.407966 2.401006 2.541735 1.096641 0.000000 11 C 2.502521 2.847738 3.651834 1.448859 2.247593 12 H 2.541827 3.593653 4.407801 2.247582 2.656594 13 C 2.212679 2.516441 3.511791 3.070349 3.382947 14 H 2.592178 3.268316 4.217224 4.161921 4.459084 15 H 2.504082 3.277306 4.174095 3.257772 3.364512 16 C 3.511770 1.494114 2.212670 2.686853 2.719567 17 H 4.173840 2.142865 2.504145 2.701992 2.290871 18 H 4.217431 2.140360 2.592068 3.746519 3.722751 19 C 2.948849 3.725441 4.452527 2.351093 3.328403 20 C 4.452212 2.782853 2.949259 1.491754 2.241275 21 O 5.596389 3.338363 3.108070 2.500559 2.930711 22 O 3.107584 4.805056 5.596745 3.561208 4.514164 23 O 4.103988 3.674003 4.104469 2.372889 3.324186 11 12 13 14 15 11 C 0.000000 12 H 1.096640 0.000000 13 C 2.686841 2.719457 0.000000 14 H 3.746518 3.722785 1.124453 0.000000 15 H 2.702227 2.290948 1.123046 1.801775 0.000000 16 C 3.070104 3.382468 1.523367 2.172056 2.177403 17 H 3.257148 3.363567 2.177402 2.902663 2.284315 18 H 4.161762 4.458633 2.172054 2.266971 2.902459 19 C 1.491751 2.241285 3.895327 4.836101 4.052354 20 C 2.351090 3.328433 4.318169 5.343724 4.650821 21 O 3.561205 4.514204 5.307334 6.289115 5.707177 22 O 2.500559 2.930714 4.626681 5.430683 4.736156 23 O 2.372884 3.324215 4.676677 5.644443 4.990137 16 17 18 19 20 16 C 0.000000 17 H 1.123048 0.000000 18 H 1.124453 1.801771 0.000000 19 C 4.318059 4.650339 5.343775 0.000000 20 C 3.895432 4.052307 4.836266 2.279246 0.000000 21 O 4.626874 4.736323 5.430922 3.406786 1.221435 22 O 5.307202 5.706629 6.289188 1.221435 3.406784 23 O 4.676712 4.989911 5.644630 1.408188 1.408189 21 22 23 21 O 0.000000 22 O 4.437556 0.000000 23 O 2.233504 2.233500 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636327 0.8642474 0.6540960 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 469.1924647082 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= -0.000033 0.000000 -0.000036 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.594683232063E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001843820 0.004994419 0.004458925 2 1 0.001946486 -0.000378991 0.000674254 3 6 -0.001843415 -0.004994217 0.004462123 4 1 0.001946746 0.000378630 0.000674359 5 6 -0.022560860 0.007029780 -0.022835433 6 1 -0.000231631 0.000335059 -0.000078287 7 6 -0.022567613 -0.007031998 -0.022832546 8 1 -0.000232426 -0.000335234 -0.000078572 9 6 0.021839779 0.011441633 0.020235452 10 1 -0.002249588 -0.001518896 -0.001001457 11 6 0.021835933 -0.011439869 0.020243231 12 1 -0.002249706 0.001517283 -0.001002586 13 6 0.000883191 -0.000122591 0.000080372 14 1 -0.000420413 -0.000208255 0.000627010 15 1 0.000636653 0.000126829 -0.000070171 16 6 0.000884069 0.000123518 0.000081494 17 1 0.000637493 -0.000126629 -0.000070138 18 1 -0.000420346 0.000208436 0.000627848 19 6 0.001701658 -0.000189938 0.000186142 20 6 0.001704825 0.000191224 0.000184175 21 8 -0.000579892 -0.000852800 -0.000524971 22 8 -0.000579528 0.000851185 -0.000525130 23 8 0.001762406 0.000001424 -0.003516094 ------------------------------------------------------------------- Cartesian Forces: Max 0.022835433 RMS 0.007935314 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 = 0.000015181 at pt 36 Maximum DWI gradient std dev = 0.028049368 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.77641 # 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 0.923534 -0.682029 1.436577 2 1 0 0.480526 -1.265875 2.256589 3 6 0 0.923694 0.682503 1.436394 4 1 0 0.480827 1.266670 2.256256 5 6 0 1.334417 -1.341590 0.232102 6 1 0 1.226766 -2.439159 0.177306 7 6 0 1.334698 1.341652 0.231745 8 1 0 1.227278 2.439227 0.176649 9 6 0 -0.146229 0.730757 -0.989586 10 1 0 0.165581 1.320019 -1.861769 11 6 0 -0.146196 -0.730780 -0.989523 12 1 0 0.165724 -1.320082 -1.861641 13 6 0 2.485960 -0.761929 -0.526866 14 1 0 3.448229 -1.135179 -0.082183 15 1 0 2.451462 -1.141782 -1.583307 16 6 0 2.485998 0.761532 -0.527236 17 1 0 2.451223 1.140871 -1.583855 18 1 0 3.448418 1.134945 -0.083017 19 6 0 -1.380800 -1.139683 -0.255119 20 6 0 -1.380804 1.139654 -0.255120 21 8 0 -1.868490 2.218404 0.045808 22 8 0 -1.868498 -2.218433 0.045789 23 8 0 -2.069812 -0.000016 0.201327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099797 0.000000 3 C 1.364532 2.159930 0.000000 4 H 2.159929 2.532545 1.099798 0.000000 5 C 1.433389 2.198503 2.390809 3.410108 0.000000 6 H 2.182938 2.501377 3.379635 4.314120 1.104196 7 C 2.390807 3.410103 1.433381 2.198491 2.683242 8 H 3.379633 4.314113 2.182934 2.501369 3.782741 9 C 3.004434 3.862255 2.651875 3.349014 2.824793 10 H 3.932146 4.873080 3.443696 4.130418 3.582546 11 C 2.651916 3.349083 3.004515 3.862389 2.014366 12 H 3.443782 4.130601 3.932163 4.873157 2.397930 13 C 2.510511 3.467471 2.895074 3.985165 1.496024 14 H 2.980949 3.780767 3.461693 4.476902 2.146993 15 H 3.415499 4.317962 3.844566 4.942296 2.140893 16 C 2.895120 3.985221 2.510555 3.467522 2.515125 17 H 3.844451 4.942174 3.415458 4.317956 3.272241 18 H 3.462022 4.477285 2.981198 3.781024 3.271318 19 C 2.895037 3.128760 3.390026 3.945022 2.765964 20 C 3.389741 3.944592 2.894982 3.128708 3.710307 21 O 4.259360 4.748224 3.476926 3.363208 4.792377 22 O 3.477107 3.363468 4.259759 4.748835 3.325993 23 O 3.309246 3.511513 3.309427 3.511836 3.659173 6 7 8 9 10 6 H 0.000000 7 C 3.782743 0.000000 8 H 4.878386 1.104194 0.000000 9 C 3.646248 2.014445 2.483041 0.000000 10 H 4.406287 2.397938 2.556359 1.097797 0.000000 11 C 2.482957 2.824804 3.646276 1.461537 2.250287 12 H 2.556453 3.582401 4.406124 2.250275 2.640101 13 C 2.212358 2.515144 3.510928 3.061150 3.391258 14 H 2.588937 3.271124 4.216158 4.150328 4.468859 15 H 2.506557 3.272464 4.173691 3.256824 3.370943 16 C 3.510907 1.496023 2.212350 2.672702 2.734451 17 H 4.173439 2.140875 2.506620 2.695942 2.309435 18 H 4.216364 2.147001 2.588830 3.729171 3.738346 19 C 2.945341 3.710525 4.449392 2.358422 3.320053 20 C 4.449081 2.766187 2.945744 1.493590 2.237220 21 O 5.593818 3.326211 3.106391 2.500263 2.929742 22 O 3.105910 4.792625 5.594171 3.568744 4.505207 23 O 4.100906 3.659466 4.101381 2.377494 3.315998 11 12 13 14 15 11 C 0.000000 12 H 1.097798 0.000000 13 C 2.672688 2.734347 0.000000 14 H 3.729168 3.738382 1.123842 0.000000 15 H 2.696169 2.309515 1.123185 1.801933 0.000000 16 C 3.060907 3.390786 1.523461 2.172895 2.176943 17 H 3.256208 3.370009 2.176943 2.903350 2.282653 18 H 4.150172 4.468416 2.172892 2.270124 2.903150 19 C 1.493586 2.237229 3.894660 4.832127 4.055899 20 C 2.358417 3.320085 4.317606 5.340817 4.653524 21 O 3.568739 4.505250 5.307690 6.287320 5.710241 22 O 2.500261 2.929741 4.627163 5.427467 4.740799 23 O 2.377487 3.316027 4.676092 5.640723 4.993042 16 17 18 19 20 16 C 0.000000 17 H 1.123188 0.000000 18 H 1.123841 1.801929 0.000000 19 C 4.317499 4.653049 5.340870 0.000000 20 C 3.894763 4.055855 4.832290 2.279337 0.000000 21 O 4.627356 4.740970 5.427706 3.406632 1.221514 22 O 5.307559 5.709697 6.287394 1.221514 3.406632 23 O 4.676128 4.992821 5.640909 1.407807 1.407809 21 22 23 21 O 0.000000 22 O 4.436837 0.000000 23 O 2.232959 2.232956 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657361 0.8664160 0.6551638 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 469.4135192624 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= -0.000010 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000052 0.000000 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) = -0.651515395432E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001995931 0.004986113 0.004476355 2 1 0.002450700 -0.000509640 0.000824653 3 6 -0.001995740 -0.004985928 0.004479860 4 1 0.002450886 0.000509101 0.000824697 5 6 -0.028258507 0.009093947 -0.027600566 6 1 -0.000345250 0.000422130 -0.000180294 7 6 -0.028265692 -0.009095955 -0.027595636 8 1 -0.000346095 -0.000422207 -0.000180526 9 6 0.026900786 0.012793572 0.025203451 10 1 -0.002445073 -0.001774586 -0.001065863 11 6 0.026897704 -0.012793164 0.025211152 12 1 -0.002445124 0.001773569 -0.001065387 13 6 0.000669781 -0.000111604 0.000022110 14 1 -0.000609608 -0.000284065 0.000866297 15 1 0.000846234 0.000149737 -0.000085632 16 6 0.000670943 0.000112657 0.000023182 17 1 0.000847067 -0.000149638 -0.000085646 18 1 -0.000609440 0.000284354 0.000867077 19 6 0.002493000 -0.000178153 0.000694727 20 6 0.002496643 0.000179505 0.000693126 21 8 -0.000786178 -0.001125905 -0.000793492 22 8 -0.000786029 0.001124631 -0.000793537 23 8 0.002164920 0.000001528 -0.004740107 ------------------------------------------------------------------- Cartesian Forces: Max 0.028265692 RMS 0.009716927 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 = 0.000020934 at pt 47 Maximum DWI gradient std dev = 0.021748926 at pt 38 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.03519 # 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 0.922624 -0.679665 1.438545 2 1 0 0.494464 -1.269219 2.261815 3 6 0 0.922783 0.680140 1.438364 4 1 0 0.494766 1.270012 2.261482 5 6 0 1.320929 -1.337221 0.218972 6 1 0 1.224490 -2.437067 0.175925 7 6 0 1.321208 1.337283 0.218618 8 1 0 1.224997 2.437134 0.175266 9 6 0 -0.133504 0.736542 -0.977381 10 1 0 0.153275 1.311440 -1.869154 11 6 0 -0.133472 -0.736564 -0.977315 12 1 0 0.153419 -1.311509 -1.869022 13 6 0 2.486152 -0.761961 -0.526872 14 1 0 3.444556 -1.136920 -0.076839 15 1 0 2.456478 -1.140993 -1.583860 16 6 0 2.486191 0.761565 -0.527241 17 1 0 2.456243 1.140082 -1.584408 18 1 0 3.444746 1.136689 -0.077668 19 6 0 -1.379502 -1.139737 -0.254670 20 6 0 -1.379504 1.139709 -0.254672 21 8 0 -1.868782 2.217991 0.045493 22 8 0 -1.868790 -2.218020 0.045474 23 8 0 -2.069044 -0.000015 0.199556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099395 0.000000 3 C 1.359805 2.159058 0.000000 4 H 2.159057 2.539231 1.099396 0.000000 5 C 1.441661 2.204740 2.390645 3.413511 0.000000 6 H 2.184901 2.499548 3.376648 4.315608 1.104904 7 C 2.390642 3.413504 1.441652 2.204727 2.674504 8 H 3.376646 4.315602 2.184898 2.499541 3.775827 9 C 2.992949 3.861322 2.637186 3.342087 2.801273 10 H 3.936656 4.882736 3.454035 4.144935 3.569186 11 C 2.637225 3.342153 2.993030 3.861455 1.976657 12 H 3.454114 4.145107 3.936672 4.882810 2.392376 13 C 2.512818 3.464232 2.895847 3.983648 1.498316 14 H 2.977518 3.766941 3.457873 4.467922 2.153465 15 H 3.420594 4.319161 3.847412 4.944483 2.139668 16 C 2.895894 3.983704 2.512863 3.464285 2.513876 17 H 3.847300 4.944365 3.420556 4.319160 3.267744 18 H 3.458200 4.468304 2.977765 3.767198 3.273961 19 C 2.894551 3.140256 3.388043 3.956108 2.748757 20 C 3.387757 3.955679 2.894495 3.140207 3.694843 21 O 4.257810 4.760005 3.478206 3.375742 4.779528 22 O 3.478386 3.375997 4.258210 4.760615 3.313641 23 O 3.308639 3.526382 3.308820 3.526703 3.644231 6 7 8 9 10 6 H 0.000000 7 C 3.775830 0.000000 8 H 4.874201 1.104902 0.000000 9 C 3.639512 1.976737 2.462952 0.000000 10 H 4.402402 2.392389 2.568157 1.099094 0.000000 11 C 2.462870 2.801284 3.639539 1.473106 2.252092 12 H 2.568245 3.569043 4.402240 2.252079 2.622948 13 C 2.211717 2.513897 3.509661 3.051404 3.397503 14 H 2.585143 3.273772 4.214720 4.138036 4.476538 15 H 2.508873 3.267968 4.173016 3.255911 3.376472 16 C 3.509640 1.498314 2.211710 2.658205 2.746924 17 H 4.172767 2.139649 2.508937 2.690375 2.326823 18 H 4.214923 2.153471 2.585038 3.711263 3.751498 19 C 2.940961 3.695059 4.445477 2.365427 3.311228 20 C 4.445168 2.748978 2.941357 1.495784 2.232813 21 O 5.590609 3.313858 3.104245 2.500431 2.928553 22 O 3.103768 4.779774 5.590959 3.575876 4.495735 23 O 4.097212 3.644522 4.097682 2.382019 3.307291 11 12 13 14 15 11 C 0.000000 12 H 1.099095 0.000000 13 C 2.658190 2.746819 0.000000 14 H 3.711256 3.751531 1.123237 0.000000 15 H 2.690594 2.326902 1.123285 1.802062 0.000000 16 C 3.051162 3.397033 1.523526 2.173838 2.176477 17 H 3.255302 3.375545 2.176476 2.904181 2.281075 18 H 4.137884 4.476098 2.173835 2.273609 2.903983 19 C 1.495779 2.232821 3.893596 4.827335 4.059740 20 C 2.365420 3.311261 4.316681 5.337248 4.656511 21 O 3.575868 4.495780 5.307840 6.285058 5.713619 22 O 2.500428 2.928547 4.627440 5.423594 4.745804 23 O 2.382010 3.307321 4.675262 5.636376 4.996274 16 17 18 19 20 16 C 0.000000 17 H 1.123288 0.000000 18 H 1.123237 1.802058 0.000000 19 C 4.316576 4.656041 5.337304 0.000000 20 C 3.893698 4.059699 4.827497 2.279446 0.000000 21 O 4.627634 4.745979 5.423833 3.406439 1.221550 22 O 5.307710 5.713080 6.285133 1.221550 3.406440 23 O 4.675298 4.996056 5.636562 1.407392 1.407395 21 22 23 21 O 0.000000 22 O 4.436011 0.000000 23 O 2.232351 2.232351 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2680772 0.8687301 0.6562900 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 469.6666300286 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000015 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000046 0.000000 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) = -0.718201168455E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001985092 0.004490954 0.003992334 2 1 0.002862169 -0.000606559 0.000892297 3 6 -0.001984953 -0.004491012 0.003995977 4 1 0.002862307 0.000605890 0.000892349 5 6 -0.032795564 0.010850493 -0.031011225 6 1 -0.000483312 0.000525514 -0.000312227 7 6 -0.032803320 -0.010852194 -0.031004978 8 1 -0.000484201 -0.000525579 -0.000312392 9 6 0.030749873 0.013301220 0.029109043 10 1 -0.002417510 -0.001958592 -0.000941037 11 6 0.030747001 -0.013301075 0.029118298 12 1 -0.002417237 0.001957184 -0.000940974 13 6 0.000203447 -0.000088723 -0.000063825 14 1 -0.000817357 -0.000350781 0.001104483 15 1 0.001037951 0.000154749 -0.000088638 16 6 0.000204836 0.000089996 -0.000062735 17 1 0.001038780 -0.000154713 -0.000088732 18 1 -0.000817080 0.000351194 0.001105236 19 6 0.003356130 -0.000168766 0.001387946 20 6 0.003360217 0.000170248 0.001386613 21 8 -0.000948138 -0.001414539 -0.001115982 22 8 -0.000948228 0.001413487 -0.001115929 23 8 0.002479280 0.000001604 -0.005925900 ------------------------------------------------------------------- Cartesian Forces: Max 0.032803320 RMS 0.011068719 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 = 0.000017726 at pt 35 Maximum DWI gradient std dev = 0.016417301 at pt 38 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29398 # 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 0.921840 -0.677840 1.440029 2 1 0 0.508749 -1.272621 2.266669 3 6 0 0.922000 0.678315 1.439850 4 1 0 0.509052 1.273411 2.266336 5 6 0 1.307158 -1.332630 0.206028 6 1 0 1.221745 -2.434597 0.174024 7 6 0 1.307433 1.332691 0.205677 8 1 0 1.222247 2.434664 0.173364 9 6 0 -0.120693 0.741826 -0.965033 10 1 0 0.142567 1.302719 -1.874520 11 6 0 -0.120662 -0.741848 -0.964964 12 1 0 0.142712 -1.302794 -1.874386 13 6 0 2.486102 -0.761980 -0.526916 14 1 0 3.440255 -1.138786 -0.070910 15 1 0 2.461863 -1.140294 -1.584366 16 6 0 2.486141 0.761584 -0.527285 17 1 0 2.461633 1.139383 -1.584915 18 1 0 3.440447 1.138557 -0.071736 19 6 0 -1.377984 -1.139791 -0.253965 20 6 0 -1.377984 1.139764 -0.253967 21 8 0 -1.869086 2.217529 0.045107 22 8 0 -1.869093 -2.217558 0.045089 23 8 0 -2.068267 -0.000015 0.197615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098974 0.000000 3 C 1.356155 2.158833 0.000000 4 H 2.158832 2.546032 1.098974 0.000000 5 C 1.449130 2.210724 2.390515 3.416620 0.000000 6 H 2.186071 2.497542 3.373779 4.316830 1.105735 7 C 2.390511 3.416612 1.449120 2.210711 2.665321 8 H 3.373776 4.316824 2.186069 2.497537 3.768392 9 C 2.981049 3.859805 2.621966 3.334803 2.777320 10 H 3.939050 4.890390 3.461567 4.157146 3.553873 11 C 2.622003 3.334866 2.981130 3.859936 1.938792 12 H 3.461641 4.157311 3.939067 4.890462 2.384313 13 C 2.514532 3.460462 2.896383 3.981683 1.500919 14 H 2.972847 3.751788 3.453384 4.457955 2.159716 15 H 3.425273 4.320027 3.850246 4.946448 2.139123 16 C 2.896430 3.981740 2.514576 3.460516 2.512665 17 H 3.850136 4.946334 3.425238 4.320031 3.263608 18 H 3.453710 4.458337 2.973094 3.752045 3.276406 19 C 2.893476 3.151349 3.385918 3.966908 2.731074 20 C 3.385631 3.966481 2.893420 3.151301 3.678901 21 O 4.256552 4.771853 3.479173 3.388326 4.766345 22 O 3.479353 3.388578 4.256952 4.772461 3.301147 23 O 3.308139 3.541402 3.308319 3.541722 3.628971 6 7 8 9 10 6 H 0.000000 7 C 3.768395 0.000000 8 H 4.869261 1.105733 0.000000 9 C 3.631700 1.938872 2.442363 0.000000 10 H 4.396440 2.384330 2.576982 1.100487 0.000000 11 C 2.442283 2.777331 3.631725 1.483674 2.253184 12 H 2.577066 3.553733 4.396279 2.253170 2.605514 13 C 2.210783 2.512688 3.508027 3.041177 3.401643 14 H 2.580873 3.276222 4.212929 4.125107 4.482042 15 H 2.510985 3.263834 4.172120 3.255079 3.381070 16 C 3.508006 1.500917 2.210777 2.643406 2.756847 17 H 4.171872 2.139104 2.511050 2.685276 2.342779 18 H 4.213130 2.159721 2.580770 3.692843 3.762046 19 C 2.935691 3.679116 4.440781 2.372105 3.302140 20 C 4.440475 2.731292 2.936082 1.498249 2.228187 21 O 5.586781 3.301362 3.101602 2.500992 2.927216 22 O 3.101130 4.766589 5.587129 3.582625 4.485981 23 O 4.092911 3.629259 4.093377 2.386446 3.298279 11 12 13 14 15 11 C 0.000000 12 H 1.100489 0.000000 13 C 2.643389 2.756742 0.000000 14 H 3.692833 3.762076 1.122645 0.000000 15 H 2.685489 2.342857 1.123347 1.802166 0.000000 16 C 3.040937 3.401176 1.523564 2.174860 2.176039 17 H 3.254476 3.380150 2.176038 2.905162 2.279677 18 H 4.124957 4.481606 2.174857 2.277343 2.904967 19 C 1.498244 2.228195 3.892094 4.821714 4.063790 20 C 2.372096 3.302176 4.315355 5.332984 4.659726 21 O 3.582617 4.486030 5.307762 6.282309 5.717278 22 O 2.500987 2.927207 4.627485 5.419075 4.751084 23 O 2.386435 3.298311 4.674165 5.631405 4.999777 16 17 18 19 20 16 C 0.000000 17 H 1.123349 0.000000 18 H 1.122645 1.802162 0.000000 19 C 4.315251 4.659261 5.333043 0.000000 20 C 3.892195 4.063751 4.821875 2.279555 0.000000 21 O 4.627679 4.751262 5.419314 3.406203 1.221558 22 O 5.307633 5.716743 6.282386 1.221558 3.406206 23 O 4.674201 4.999563 5.631592 1.406949 1.406952 21 22 23 21 O 0.000000 22 O 4.435087 0.000000 23 O 2.231688 2.231688 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706483 0.8711885 0.6574736 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 469.9513861228 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000040 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.792361195082E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001868294 0.003840875 0.003207042 2 1 0.003191563 -0.000681765 0.000903189 3 6 -0.001868148 -0.003841268 0.003210729 4 1 0.003191682 0.000680974 0.000903254 5 6 -0.036429004 0.012345650 -0.033457290 6 1 -0.000635450 0.000627861 -0.000458525 7 6 -0.036437341 -0.012347106 -0.033449997 8 1 -0.000636383 -0.000627921 -0.000458625 9 6 0.033673143 0.013293039 0.032241839 10 1 -0.002243466 -0.002077897 -0.000712522 11 6 0.033670479 -0.013293574 0.032251425 12 1 -0.002243156 0.002076639 -0.000711912 13 6 -0.000431724 -0.000059621 -0.000162141 14 1 -0.001032377 -0.000406646 0.001334151 15 1 0.001209971 0.000145308 -0.000081929 16 6 -0.000430181 0.000061184 -0.000161020 17 1 0.001210817 -0.000145306 -0.000082099 18 1 -0.001032008 0.000407188 0.001334904 19 6 0.004264310 -0.000154769 0.002170278 20 6 0.004268710 0.000156338 0.002169111 21 8 -0.001066281 -0.001698733 -0.001468932 22 8 -0.001066633 0.001697854 -0.001468813 23 8 0.002739772 0.000001695 -0.007052117 ------------------------------------------------------------------- Cartesian Forces: Max 0.036437341 RMS 0.012113747 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 = 0.000013141 at pt 35 Maximum DWI gradient std dev = 0.012114638 at pt 38 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55277 # 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 0.921174 -0.676429 1.441069 2 1 0 0.523276 -1.276050 2.271089 3 6 0 0.921334 0.676903 1.440892 4 1 0 0.523580 1.276835 2.270756 5 6 0 1.293170 -1.327856 0.193267 6 1 0 1.218529 -2.431803 0.171624 7 6 0 1.293442 1.327916 0.192919 8 1 0 1.219028 2.431869 0.170964 9 6 0 -0.107852 0.746670 -0.952561 10 1 0 0.133499 1.293998 -1.878028 11 6 0 -0.107822 -0.746693 -0.952488 12 1 0 0.133645 -1.294079 -1.877892 13 6 0 2.485799 -0.761987 -0.526995 14 1 0 3.435340 -1.140740 -0.064434 15 1 0 2.467563 -1.139715 -1.584801 16 6 0 2.485840 0.761591 -0.527364 17 1 0 2.467337 1.138804 -1.585352 18 1 0 3.435534 1.140513 -0.065257 19 6 0 -1.376239 -1.139841 -0.253014 20 6 0 -1.376237 1.139814 -0.253018 21 8 0 -1.869393 2.217021 0.044650 22 8 0 -1.869400 -2.217051 0.044631 23 8 0 -2.067479 -0.000014 0.195513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098545 0.000000 3 C 1.353331 2.159097 0.000000 4 H 2.159097 2.552885 1.098546 0.000000 5 C 1.455936 2.216475 2.390374 3.419451 0.000000 6 H 2.186607 2.495375 3.370967 4.317790 1.106679 7 C 2.390368 3.419442 1.455925 2.216462 2.655772 8 H 3.370965 4.317784 2.186606 2.495372 3.760522 9 C 2.968766 3.857672 2.606282 3.327094 2.753078 10 H 3.939470 4.896146 3.466514 4.167118 3.536838 11 C 2.606317 3.327154 2.968847 3.857802 1.900864 12 H 3.466583 4.167274 3.939485 4.896216 2.373887 13 C 2.515681 3.456158 2.896642 3.979260 1.503779 14 H 2.967012 3.735384 3.448197 4.447036 2.165714 15 H 3.429555 4.320501 3.853018 4.948142 2.139188 16 C 2.896689 3.979318 2.515726 3.456214 2.511486 17 H 3.852910 4.948032 3.429523 4.320511 3.259841 18 H 3.448522 4.447419 2.967258 3.735641 3.278629 19 C 2.891846 3.161931 3.383595 3.977317 2.712980 20 C 3.383307 3.976891 2.891790 3.161884 3.662554 21 O 4.255503 4.783664 3.479887 3.400855 4.752898 22 O 3.480067 3.401103 4.255903 4.784269 3.288558 23 O 3.307717 3.556444 3.307898 3.556763 3.613465 6 7 8 9 10 6 H 0.000000 7 C 3.760526 0.000000 8 H 4.863672 1.106676 0.000000 9 C 3.622950 1.900946 2.421325 0.000000 10 H 4.388617 2.373908 2.582924 1.101956 0.000000 11 C 2.421246 2.753089 3.622973 1.493362 2.253726 12 H 2.583003 3.536699 4.388457 2.253711 2.588077 13 C 2.209599 2.511511 3.506077 3.030541 3.403775 14 H 2.576202 3.278449 4.210818 4.111605 4.485447 15 H 2.512888 3.260070 4.171063 3.254372 3.384789 16 C 3.506055 1.503777 2.209593 2.628355 2.764283 17 H 4.170817 2.139168 2.512954 2.680632 2.357233 18 H 4.211017 2.165718 2.576102 3.673963 3.770031 19 C 2.929557 3.662769 4.435345 2.378465 3.292954 20 C 4.435040 2.713195 2.929943 1.500908 2.223451 21 O 5.582378 3.288771 3.098461 2.501877 2.925788 22 O 3.097992 4.753141 5.582725 3.589023 4.476124 23 O 4.088033 3.613751 4.088495 2.390764 3.289125 11 12 13 14 15 11 C 0.000000 12 H 1.101957 0.000000 13 C 2.628336 2.764177 0.000000 14 H 3.673950 3.770057 1.122071 0.000000 15 H 2.680839 2.357309 1.123372 1.802251 0.000000 16 C 3.030303 3.403311 1.523578 2.175941 2.175655 17 H 3.253776 3.383875 2.175653 2.906294 2.278519 18 H 4.111460 4.485014 2.175938 2.281254 2.906101 19 C 1.500903 2.223458 3.890139 4.815273 4.067981 20 C 2.378454 3.292992 4.313611 5.328017 4.663122 21 O 3.589013 4.476176 5.307444 6.279065 5.721187 22 O 2.501871 2.925776 4.627281 5.413928 4.756570 23 O 2.390751 3.289158 4.672790 5.625820 5.003503 16 17 18 19 20 16 C 0.000000 17 H 1.123375 0.000000 18 H 1.122071 1.802248 0.000000 19 C 4.313509 4.662662 5.328079 0.000000 20 C 3.890239 4.067945 4.815433 2.279655 0.000000 21 O 4.627475 4.756751 5.414166 3.405925 1.221549 22 O 5.307316 5.720655 6.279144 1.221550 3.405929 23 O 4.672826 5.003293 5.626007 1.406483 1.406487 21 22 23 21 O 0.000000 22 O 4.434072 0.000000 23 O 2.230974 2.230976 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2734338 0.8737853 0.6587124 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 470.2663339902 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000062 0.000000 0.000100 Rot= 1.000000 0.000000 -0.000033 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) = -0.872307249286E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001691767 0.003195682 0.002285035 2 1 0.003454486 -0.000738715 0.000870828 3 6 -0.001691594 -0.003196467 0.002288714 4 1 0.003454602 0.000737816 0.000870914 5 6 -0.039311012 0.013584861 -0.035199617 6 1 -0.000790493 0.000721630 -0.000605705 7 6 -0.039320183 -0.013586209 -0.035191816 8 1 -0.000791470 -0.000721688 -0.000605746 9 6 0.035855852 0.013013043 0.034761753 10 1 -0.001985911 -0.002147334 -0.000436742 11 6 0.035852985 -0.013013756 0.034772034 12 1 -0.001985497 0.002145878 -0.000436368 13 6 -0.001167131 -0.000028482 -0.000259718 14 1 -0.001246364 -0.000451094 0.001549300 15 1 0.001360330 0.000124755 -0.000066906 16 6 -0.001165475 0.000030382 -0.000258540 17 1 0.001361199 -0.000124765 -0.000067148 18 1 -0.001245920 0.000451764 0.001550065 19 6 0.005180021 -0.000135312 0.002978641 20 6 0.005184713 0.000136952 0.002977588 21 8 -0.001141354 -0.001967773 -0.001835285 22 8 -0.001141972 0.001967048 -0.001835117 23 8 0.002971955 0.000001785 -0.008106164 ------------------------------------------------------------------- Cartesian Forces: Max 0.039320183 RMS 0.012925047 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 = 0.000010038 at pt 35 Maximum DWI gradient std dev = 0.008896660 at pt 29 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81157 # 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 0.920616 -0.675330 1.441712 2 1 0 0.537991 -1.279488 2.275044 3 6 0 0.920776 0.675804 1.441536 4 1 0 0.538296 1.280270 2.274712 5 6 0 1.279024 -1.322940 0.180683 6 1 0 1.214862 -2.428741 0.168766 7 6 0 1.279292 1.323000 0.180337 8 1 0 1.215356 2.428807 0.168105 9 6 0 -0.095027 0.751138 -0.939982 10 1 0 0.125996 1.285359 -1.879903 11 6 0 -0.094998 -0.751161 -0.939905 12 1 0 0.126144 -1.285446 -1.879764 13 6 0 2.485245 -0.761983 -0.527102 14 1 0 3.429830 -1.142754 -0.057448 15 1 0 2.473534 -1.139274 -1.585148 16 6 0 2.485286 0.761588 -0.527470 17 1 0 2.473311 1.138363 -1.585700 18 1 0 3.430026 1.142530 -0.058268 19 6 0 -1.374271 -1.139883 -0.251833 20 6 0 -1.374268 1.139857 -0.251837 21 8 0 -1.869698 2.216472 0.044120 22 8 0 -1.869706 -2.216502 0.044101 23 8 0 -2.066673 -0.000014 0.193258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098112 0.000000 3 C 1.351133 2.159728 0.000000 4 H 2.159728 2.559758 1.098113 0.000000 5 C 1.462207 2.222018 2.390203 3.422037 0.000000 6 H 2.186647 2.493059 3.368179 4.318508 1.107725 7 C 2.390196 3.422026 1.462197 2.222005 2.645940 8 H 3.368177 4.318503 2.186647 2.493058 3.752308 9 C 2.956148 3.854938 2.590205 3.318936 2.728682 10 H 3.938128 4.900180 3.469177 4.175026 3.518339 11 C 2.590237 3.318991 2.956229 3.855066 1.862951 12 H 3.469241 4.175175 3.938144 4.900248 2.361351 13 C 2.516307 3.451323 2.896607 3.976376 1.506852 14 H 2.960089 3.717788 3.442304 4.435199 2.171438 15 H 3.433465 4.320540 3.855694 4.949531 2.139800 16 C 2.896654 3.976435 2.516354 3.451380 2.510340 17 H 3.855589 4.949425 3.433436 4.320555 3.256446 18 H 3.442629 4.435581 2.960335 3.718047 3.280618 19 C 2.889708 3.171962 3.381044 3.987290 2.694541 20 C 3.380755 3.986865 2.889651 3.171917 3.645874 21 O 4.254602 4.795386 3.480399 3.413275 4.739255 22 O 3.480578 3.413518 4.255003 4.795989 3.275913 23 O 3.307354 3.571437 3.307534 3.571756 3.597774 6 7 8 9 10 6 H 0.000000 7 C 3.752312 0.000000 8 H 4.857548 1.107722 0.000000 9 C 3.613414 1.863034 2.399903 0.000000 10 H 4.379179 2.361377 2.586217 1.103492 0.000000 11 C 2.399824 2.728692 3.613435 1.502299 2.253852 12 H 2.586292 3.518204 4.379021 2.253837 2.570805 13 C 2.208209 2.510368 3.503865 3.019571 3.404077 14 H 2.571191 3.280442 4.208422 4.097598 4.486914 15 H 2.514596 3.256676 4.169905 3.253829 3.387722 16 C 3.503844 1.506850 2.208205 2.613100 2.769416 17 H 4.169661 2.139780 2.514663 2.676426 2.370243 18 H 4.208619 2.171442 2.571093 3.654670 3.775629 19 C 2.922613 3.646089 4.429229 2.384528 3.283780 20 C 4.428927 2.694753 2.922994 1.503697 2.218685 21 O 5.577459 3.276124 3.094837 2.503022 2.924317 22 O 3.094373 4.739496 5.577803 3.595107 4.466279 23 O 4.082620 3.598058 4.083078 2.394964 3.279936 11 12 13 14 15 11 C 0.000000 12 H 1.103494 0.000000 13 C 2.613079 2.769309 0.000000 14 H 3.654654 3.775651 1.121518 0.000000 15 H 2.676626 2.370317 1.123364 1.802327 0.000000 16 C 3.019335 3.403616 1.523571 2.177063 2.175338 17 H 3.253239 3.386815 2.175336 2.907572 2.277637 18 H 4.097457 4.486486 2.177059 2.285284 2.907382 19 C 1.503691 2.218692 3.887731 4.808033 4.072264 20 C 2.384517 3.283821 4.311451 5.322355 4.666662 21 O 3.595096 4.466334 5.306884 6.275326 5.725313 22 O 2.503014 2.924302 4.626824 5.408173 4.762206 23 O 2.394950 3.279970 4.671133 5.619632 5.007407 16 17 18 19 20 16 C 0.000000 17 H 1.123367 0.000000 18 H 1.121517 1.802324 0.000000 19 C 4.311352 4.666208 5.322420 0.000000 20 C 3.887830 4.072230 4.808193 2.279741 0.000000 21 O 4.627017 4.762390 5.408411 3.405607 1.221532 22 O 5.306757 5.724785 6.275407 1.221532 3.405611 23 O 4.671169 5.007200 5.619820 1.405998 1.406002 21 22 23 21 O 0.000000 22 O 4.432974 0.000000 23 O 2.230214 2.230216 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764106 0.8765108 0.6600025 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 470.6092566618 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000081 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.956674387778E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001479438 0.002623101 0.001327013 2 1 0.003662028 -0.000781283 0.000807246 3 6 -0.001479262 -0.002624284 0.001330605 4 1 0.003662151 0.000780285 0.000807348 5 6 -0.041472477 0.014543922 -0.036336228 6 1 -0.000939436 0.000801601 -0.000744331 7 6 -0.041482784 -0.014545380 -0.036328389 8 1 -0.000940466 -0.000801678 -0.000744323 9 6 0.037351184 0.012582597 0.036698955 10 1 -0.001690208 -0.002181344 -0.000147067 11 6 0.037347809 -0.012583548 0.036708990 12 1 -0.001689811 0.002179956 -0.000146450 13 6 -0.001951133 0.000002494 -0.000348343 14 1 -0.001453147 -0.000484339 0.001745831 15 1 0.001487859 0.000096034 -0.000044706 16 6 -0.001949427 -0.000000226 -0.000347107 17 1 0.001488762 -0.000096038 -0.000045010 18 1 -0.001452649 0.000485135 0.001746627 19 6 0.006068245 -0.000112485 0.003772359 20 6 0.006073200 0.000114186 0.003771380 21 8 -0.001175869 -0.002215138 -0.002202328 22 8 -0.001176754 0.002214543 -0.002202128 23 8 0.003191623 0.000001890 -0.009079944 ------------------------------------------------------------------- Cartesian Forces: Max 0.041482784 RMS 0.013521636 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 = 0.000008842 at pt 47 Maximum DWI gradient std dev = 0.006643450 at pt 29 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 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 0.920158 -0.674466 1.442004 2 1 0 0.552902 -1.282938 2.278536 3 6 0 0.920318 0.674939 1.441829 4 1 0 0.553207 1.283716 2.278205 5 6 0 1.264767 -1.317921 0.168267 6 1 0 1.210762 -2.425463 0.165491 7 6 0 1.265032 1.317981 0.167924 8 1 0 1.211252 2.425529 0.164831 9 6 0 -0.082260 0.755289 -0.927310 10 1 0 0.119917 1.276830 -1.880373 11 6 0 -0.082232 -0.755313 -0.927230 12 1 0 0.120067 -1.276922 -1.880232 13 6 0 2.484443 -0.761969 -0.527232 14 1 0 3.423731 -1.144808 -0.049969 15 1 0 2.479749 -1.138980 -1.585390 16 6 0 2.484485 0.761575 -0.527599 17 1 0 2.479530 1.138069 -1.585943 18 1 0 3.423930 1.144588 -0.050785 19 6 0 -1.372084 -1.139918 -0.250432 20 6 0 -1.372079 1.139893 -0.250436 21 8 0 -1.869996 2.215884 0.043517 22 8 0 -1.870004 -2.215914 0.043498 23 8 0 -2.065842 -0.000013 0.190849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097680 0.000000 3 C 1.349405 2.160638 0.000000 4 H 2.160639 2.566654 1.097681 0.000000 5 C 1.468059 2.227378 2.390000 3.424423 0.000000 6 H 2.186304 2.490603 3.365396 4.319021 1.108861 7 C 2.389992 3.424411 1.468047 2.227364 2.635902 8 H 3.365394 4.319017 2.186305 2.490604 3.743834 9 C 2.943245 3.851656 2.573798 3.310344 2.704251 10 H 3.935242 4.902695 3.469862 4.181096 3.498620 11 C 2.573828 3.310396 2.943326 3.851783 1.825117 12 H 3.469920 4.181236 3.935257 4.902762 2.346991 13 C 2.516453 3.445953 2.896272 3.973030 1.510103 14 H 2.952132 3.699010 3.435698 4.422446 2.176860 15 H 3.437035 4.320115 3.858262 4.950594 2.140914 16 C 2.896320 3.973090 2.516500 3.446012 2.509232 17 H 3.858159 4.950492 3.437010 4.320135 3.253428 18 H 3.436022 4.422829 2.952378 3.699269 3.282365 19 C 2.887102 3.181463 3.378248 3.996843 2.675813 20 C 3.377958 3.996419 2.887044 3.181420 3.628928 21 O 4.253803 4.807026 3.480752 3.425592 4.725472 22 O 3.480931 3.425831 4.254205 4.807627 3.263242 23 O 3.307034 3.586385 3.307214 3.586703 3.581948 6 7 8 9 10 6 H 0.000000 7 C 3.743838 0.000000 8 H 4.850992 1.108857 0.000000 9 C 3.603235 1.825200 2.378160 0.000000 10 H 4.368349 2.347020 2.587157 1.105084 0.000000 11 C 2.378082 2.704261 3.603256 1.510601 2.253653 12 H 2.587227 3.498486 4.368193 2.253636 2.553752 13 C 2.206658 2.509262 3.501444 3.008338 3.402745 14 H 2.565879 3.282193 4.205771 4.083145 4.486636 15 H 2.516138 3.253660 4.168702 3.253492 3.389979 16 C 3.501422 1.510101 2.206654 2.597688 2.772483 17 H 4.168459 2.140893 2.516206 2.672655 2.381956 18 H 4.205966 2.176864 2.565783 3.634999 3.779071 19 C 2.914911 3.629142 4.422497 2.390318 3.274668 20 C 4.422197 2.676022 2.915288 1.506556 2.213933 21 O 5.572077 3.263450 3.090754 2.504365 2.922830 22 O 3.090293 4.725711 5.572419 3.600909 4.456493 23 O 4.076712 3.582228 4.077166 2.399033 3.270755 11 12 13 14 15 11 C 0.000000 12 H 1.105085 0.000000 13 C 2.597665 2.772374 0.000000 14 H 3.634980 3.779089 1.120986 0.000000 15 H 2.672849 2.382028 1.123325 1.802403 0.000000 16 C 3.008104 3.402287 1.523544 2.178213 2.175098 17 H 3.252910 3.389078 2.175095 2.908997 2.277049 18 H 4.083008 4.486212 2.178210 2.289397 2.908810 19 C 1.506550 2.213940 3.884876 4.800005 4.076608 20 C 2.390305 3.274710 4.308881 5.315999 4.670326 21 O 3.600897 4.456552 5.306082 6.271088 5.729636 22 O 2.504356 2.922812 4.626111 5.401818 4.767958 23 O 2.399018 3.270791 4.669188 5.612840 5.011454 16 17 18 19 20 16 C 0.000000 17 H 1.123327 0.000000 18 H 1.120985 1.802400 0.000000 19 C 4.308784 4.669876 5.316067 0.000000 20 C 3.884974 4.076576 4.800164 2.279812 0.000000 21 O 4.626304 4.768145 5.402057 3.405250 1.221510 22 O 5.305956 5.729112 6.271172 1.221510 3.405256 23 O 4.669225 5.011251 5.613029 1.405494 1.405499 21 22 23 21 O 0.000000 22 O 4.431797 0.000000 23 O 2.229408 2.229412 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795545 0.8793552 0.6613400 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 470.9779333564 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000098 0.000000 0.000145 Rot= 1.000000 0.000000 -0.000020 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) = -0.104409374358 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001239931 0.002135475 0.000394608 2 1 0.003821269 -0.000810405 0.000719767 3 6 -0.001239787 -0.002137065 0.000398050 4 1 0.003821408 0.000809323 0.000719880 5 6 -0.042832033 0.015167841 -0.036833994 6 1 -0.001075329 0.000862205 -0.000867942 7 6 -0.042843956 -0.015169684 -0.036826831 8 1 -0.001076415 -0.000862313 -0.000867903 9 6 0.038091575 0.012026917 0.037980185 10 1 -0.001385830 -0.002187671 0.000132249 11 6 0.038087191 -0.012027705 0.037989798 12 1 -0.001385434 0.002186192 0.000132668 13 6 -0.002743700 0.000031931 -0.000422196 14 1 -0.001647537 -0.000506150 0.001920042 15 1 0.001591319 0.000061470 -0.000015670 16 6 -0.002742013 -0.000029276 -0.000420887 17 1 0.001592265 -0.000061456 -0.000016029 18 1 -0.001647014 0.000507069 0.001920883 19 6 0.006895979 -0.000089112 0.004524272 20 6 0.006901210 0.000090885 0.004523392 21 8 -0.001173560 -0.002435243 -0.002559768 22 8 -0.001174710 0.002434772 -0.002559530 23 8 0.003405033 0.000002000 -0.009965044 ------------------------------------------------------------------- Cartesian Forces: Max 0.042843956 RMS 0.013879043 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 = 0.000009305 at pt 71 Maximum DWI gradient std dev = 0.005169496 at pt 29 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32920 # 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 0.919795 -0.673779 1.441983 2 1 0 0.568088 -1.286419 2.281588 3 6 0 0.919955 0.674252 1.441809 4 1 0 0.568393 1.287192 2.281256 5 6 0 1.250439 -1.312839 0.156015 6 1 0 1.206239 -2.422015 0.161829 7 6 0 1.250700 1.312898 0.155674 8 1 0 1.206725 2.422080 0.161169 9 6 0 -0.069591 0.759168 -0.914558 10 1 0 0.115090 1.268387 -1.879655 11 6 0 -0.069565 -0.759192 -0.914475 12 1 0 0.115241 -1.268484 -1.879511 13 6 0 2.483393 -0.761946 -0.527380 14 1 0 3.417025 -1.146894 -0.041975 15 1 0 2.486214 -1.138840 -1.585511 16 6 0 2.483435 0.761553 -0.527747 17 1 0 2.485999 1.137930 -1.586066 18 1 0 3.417225 1.146678 -0.042788 19 6 0 -1.369674 -1.139947 -0.248816 20 6 0 -1.369667 1.139922 -0.248820 21 8 0 -1.870285 2.215254 0.042838 22 8 0 -1.870293 -2.215285 0.042819 23 8 0 -2.064974 -0.000013 0.188273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097251 0.000000 3 C 1.348032 2.161774 0.000000 4 H 2.161775 2.573611 1.097252 0.000000 5 C 1.473580 2.232568 2.389774 3.426660 0.000000 6 H 2.185675 2.488010 3.362615 4.319379 1.110071 7 C 2.389765 3.426648 1.473569 2.232555 2.625737 8 H 3.362613 4.319375 2.185676 2.488014 3.735179 9 C 2.930104 3.847910 2.557123 3.301373 2.679892 10 H 3.931010 4.903894 3.468851 4.185573 3.477887 11 C 2.557152 3.301422 2.930186 3.848036 1.787425 12 H 3.468905 4.185706 3.931025 4.903959 2.331096 13 C 2.516149 3.440024 2.895637 3.969210 1.513501 14 H 2.943149 3.678975 3.428345 4.408728 2.181933 15 H 3.440302 4.319195 3.860718 4.951319 2.142505 16 C 2.895684 3.969270 2.516197 3.440084 2.508169 17 H 3.860618 4.951222 3.440279 4.319222 3.250803 18 H 3.428669 4.409111 2.943395 3.679235 3.283855 19 C 2.884056 3.190504 3.375193 4.006042 2.656835 20 C 3.374902 4.005619 2.883997 3.190462 3.611770 21 O 4.253077 4.818649 3.480983 3.437873 4.711600 22 O 3.481162 3.438107 4.253479 4.819246 3.250568 23 O 3.306750 3.601364 3.306930 3.601680 3.566023 6 7 8 9 10 6 H 0.000000 7 C 3.735182 0.000000 8 H 4.844095 1.110068 0.000000 9 C 3.592531 1.787507 2.356151 0.000000 10 H 4.356297 2.331127 2.586046 1.106717 0.000000 11 C 2.356074 2.679902 3.592550 1.518360 2.253163 12 H 2.586113 3.477755 4.356142 2.253147 2.536871 13 C 2.204985 2.508201 3.498858 2.996902 3.399965 14 H 2.560282 3.283687 4.202888 4.068287 4.484799 15 H 2.517553 3.251037 4.167510 3.253422 3.391680 16 C 3.498836 1.513500 2.204982 2.582164 2.773733 17 H 4.167268 2.142484 2.517621 2.669349 2.392577 18 H 4.203081 2.181937 2.560188 3.614974 3.780607 19 C 2.906485 3.611982 4.415196 2.395843 3.265613 20 C 4.414897 2.657039 2.906856 1.509430 2.209215 21 O 5.566276 3.250773 3.086222 2.505852 2.921344 22 O 3.085766 4.711837 5.566615 3.606448 4.446754 23 O 4.070335 3.566300 4.070784 2.402945 3.261571 11 12 13 14 15 11 C 0.000000 12 H 1.106719 0.000000 13 C 2.582140 2.773623 0.000000 14 H 3.614952 3.780621 1.120478 0.000000 15 H 2.669538 2.392647 1.123254 1.802492 0.000000 16 C 2.996671 3.399509 1.523499 2.179388 2.174941 17 H 3.252847 3.390786 2.174937 2.910574 2.276770 18 H 4.068155 4.484379 2.179384 2.293571 2.910390 19 C 1.509423 2.209222 3.881573 4.791170 4.081008 20 C 2.395829 3.265659 4.305900 5.308929 4.674112 21 O 3.606435 4.446816 5.305034 6.266329 5.734157 22 O 2.505841 2.921324 4.625139 5.394848 4.773820 23 O 2.402928 3.261608 4.666942 5.605414 5.015631 16 17 18 19 20 16 C 0.000000 17 H 1.123257 0.000000 18 H 1.120477 1.802489 0.000000 19 C 4.305805 4.673668 5.309002 0.000000 20 C 3.881670 4.080979 4.791329 2.279869 0.000000 21 O 4.625332 4.774010 5.395086 3.404857 1.221484 22 O 5.304909 5.733637 6.266416 1.221484 3.404863 23 O 4.666979 5.015431 5.605604 1.404969 1.404975 21 22 23 21 O 0.000000 22 O 4.430539 0.000000 23 O 2.228557 2.228562 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828439 0.8823115 0.6627224 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 471.3706214113 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000112 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000015 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) = -0.113294542885 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971049 0.001724590 -0.000472225 2 1 0.003934454 -0.000825444 0.000613872 3 6 -0.000970996 -0.001726572 -0.000469038 4 1 0.003934611 0.000824293 0.000613980 5 6 -0.043216441 0.015372442 -0.036566637 6 1 -0.001192147 0.000896165 -0.000971481 7 6 -0.043230428 -0.015374986 -0.036560844 8 1 -0.001193302 -0.000896330 -0.000971434 9 6 0.037914430 0.011308785 0.038450620 10 1 -0.001091381 -0.002168088 0.000382397 11 6 0.037908605 -0.011309295 0.038458823 12 1 -0.001091040 0.002166687 0.000382917 13 6 -0.003510814 0.000058528 -0.000475378 14 1 -0.001823665 -0.000515305 0.002067509 15 1 0.001668625 0.000022759 0.000020391 16 6 -0.003509242 -0.000055484 -0.000474005 17 1 0.001669620 -0.000022713 0.000019993 18 1 -0.001823155 0.000516345 0.002068413 19 6 0.007628868 -0.000068494 0.005213685 20 6 0.007634372 0.000070345 0.005212929 21 8 -0.001138648 -0.002621591 -0.002897981 22 8 -0.001140069 0.002621242 -0.002897704 23 8 0.003608792 0.000002124 -0.010748802 ------------------------------------------------------------------- Cartesian Forces: Max 0.043230428 RMS 0.013940689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011061 at pt 71 Maximum DWI gradient std dev = 0.004356693 at pt 29 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58801 # 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 0.919529 -0.673227 1.441680 2 1 0 0.583709 -1.289963 2.284232 3 6 0 0.919689 0.673699 1.441507 4 1 0 0.584016 1.290732 2.283901 5 6 0 1.236075 -1.307734 0.143927 6 1 0 1.201278 -2.418439 0.157786 7 6 0 1.236330 1.307792 0.143587 8 1 0 1.201759 2.418504 0.157126 9 6 0 -0.057071 0.762802 -0.901735 10 1 0 0.111333 1.259963 -1.877932 11 6 0 -0.057048 -0.762826 -0.901649 12 1 0 0.111485 -1.260065 -1.877786 13 6 0 2.482088 -0.761915 -0.527541 14 1 0 3.409653 -1.149006 -0.033398 15 1 0 2.492970 -1.138865 -1.585492 16 6 0 2.482130 0.761523 -0.527908 17 1 0 2.492759 1.137954 -1.586049 18 1 0 3.409856 1.148795 -0.034207 19 6 0 -1.367026 -1.139970 -0.246972 20 6 0 -1.367017 1.139946 -0.246976 21 8 0 -1.870563 2.214581 0.042074 22 8 0 -1.870572 -2.214611 0.042055 23 8 0 -2.064054 -0.000012 0.185502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096828 0.000000 3 C 1.346926 2.163108 0.000000 4 H 2.163109 2.580695 1.096829 0.000000 5 C 1.478839 2.237589 2.389538 3.428804 0.000000 6 H 2.184841 2.485281 3.359844 4.319645 1.111336 7 C 2.389528 3.428791 1.478828 2.237576 2.615527 8 H 3.359841 4.319640 2.184844 2.485286 3.726420 9 C 2.916765 3.843804 2.540233 3.292108 2.655702 10 H 3.925587 4.903965 3.466385 4.188703 3.456303 11 C 2.540260 3.292154 2.916848 3.843929 1.749949 12 H 3.466435 4.188829 3.925602 4.904028 2.313936 13 C 2.515410 3.433474 2.894690 3.964876 1.517015 14 H 2.933077 3.657490 3.420164 4.393908 2.186568 15 H 3.443299 4.317739 3.863072 4.951692 2.144573 16 C 2.894738 3.964937 2.515458 3.433536 2.507158 17 H 3.862974 4.951598 3.443280 4.317772 3.248609 18 H 3.420487 4.394292 2.933322 3.657751 3.285055 19 C 2.880578 3.199197 3.371858 4.014996 2.637628 20 C 3.371565 4.014575 2.880519 3.199157 3.594445 21 O 4.252405 4.830378 3.481126 3.450252 4.697689 22 O 3.481304 3.450482 4.252806 4.830973 3.237910 23 O 3.306504 3.616530 3.306684 3.616846 3.550030 6 7 8 9 10 6 H 0.000000 7 C 3.726423 0.000000 8 H 4.836943 1.111332 0.000000 9 C 3.581385 1.750029 2.333921 0.000000 10 H 4.343129 2.313968 2.583158 1.108373 0.000000 11 C 2.333847 2.655712 3.581404 1.525628 2.252367 12 H 2.583221 3.456172 4.342975 2.252350 2.520028 13 C 2.203229 2.507192 3.496151 2.985316 3.395883 14 H 2.554395 3.284892 4.199789 4.053048 4.481557 15 H 2.518888 3.248844 4.166391 3.253701 3.392947 16 C 3.496129 1.517015 2.203227 2.566572 2.773389 17 H 4.166151 2.144551 2.518957 2.666582 2.402347 18 H 4.199980 2.186573 2.554302 3.594604 3.780467 19 C 2.897326 3.594655 4.407345 2.401091 3.256571 20 C 4.407049 2.637827 2.897692 1.512252 2.204528 21 O 5.560078 3.238110 3.081231 2.507427 2.919868 22 O 3.080779 4.697922 5.560415 3.611719 4.437000 23 O 4.063489 3.550302 4.063934 2.406646 3.252323 11 12 13 14 15 11 C 0.000000 12 H 1.108375 0.000000 13 C 2.566548 2.773278 0.000000 14 H 3.594581 3.780478 1.119998 0.000000 15 H 2.666765 2.402415 1.123152 1.802611 0.000000 16 C 2.985087 3.395431 1.523438 2.180587 2.174873 17 H 3.253134 3.392060 2.174869 2.912320 2.276819 18 H 4.052921 4.481143 2.180583 2.297801 2.912138 19 C 1.512244 2.204535 3.877799 4.781460 4.085488 20 C 2.401075 3.256619 4.302488 5.301085 4.678045 21 O 3.611703 4.437065 5.303731 6.260998 5.738902 22 O 2.507415 2.919846 4.623896 5.387205 4.779816 23 O 2.406627 3.252362 4.664368 5.597282 5.019947 16 17 18 19 20 16 C 0.000000 17 H 1.123154 0.000000 18 H 1.119997 1.802608 0.000000 19 C 4.302395 4.677607 5.301161 0.000000 20 C 3.877894 4.085461 4.781617 2.279916 0.000000 21 O 4.624089 4.780009 5.387443 3.404425 1.221453 22 O 5.303607 5.738386 6.261089 1.221453 3.404433 23 O 4.664405 5.019751 5.597474 1.404416 1.404422 21 22 23 21 O 0.000000 22 O 4.429192 0.000000 23 O 2.227652 2.227658 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2862624 0.8853774 0.6641494 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 471.7864178985 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000126 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000010 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) = -0.122118756911 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000662910 0.001374406 -0.001241076 2 1 0.003999342 -0.000823080 0.000492887 3 6 -0.000663002 -0.001376773 -0.001238270 4 1 0.003999516 0.000821881 0.000492975 5 6 -0.042385758 0.015049945 -0.035347349 6 1 -0.001283597 0.000894347 -0.001049869 7 6 -0.042402203 -0.015053496 -0.035343712 8 1 -0.001284829 -0.000894584 -0.001049839 9 6 0.036592032 0.010354794 0.037896909 10 1 -0.000818960 -0.002118838 0.000586110 11 6 0.036584415 -0.010354683 0.037903342 12 1 -0.000818667 0.002117410 0.000586375 13 6 -0.004218869 0.000080160 -0.000500020 14 1 -0.001973866 -0.000509031 0.002181769 15 1 0.001716177 -0.000018820 0.000064271 16 6 -0.004217526 -0.000076730 -0.000498594 17 1 0.001717226 0.000018911 0.000063848 18 1 -0.001973415 0.000510186 0.002182756 19 6 0.008226157 -0.000054496 0.005820428 20 6 0.008231976 0.000056444 0.005819854 21 8 -0.001075428 -0.002765078 -0.003206352 22 8 -0.001077108 0.002764863 -0.003206030 23 8 0.003789297 0.000002262 -0.011410414 ------------------------------------------------------------------- Cartesian Forces: Max 0.042402203 RMS 0.013628782 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 = 0.000013752 at pt 71 Maximum DWI gradient std dev = 0.004165680 at pt 29 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84683 # 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 0.919375 -0.672779 1.441110 2 1 0 0.600040 -1.293623 2.286512 3 6 0 0.919535 0.673250 1.440938 4 1 0 0.600347 1.294387 2.286181 5 6 0 1.221709 -1.302657 0.132012 6 1 0 1.195825 -2.414780 0.153337 7 6 0 1.221958 1.302713 0.131674 8 1 0 1.196301 2.414844 0.152677 9 6 0 -0.044771 0.766194 -0.888847 10 1 0 0.108472 1.251450 -1.875361 11 6 0 -0.044751 -0.766218 -0.888760 12 1 0 0.108624 -1.251558 -1.875214 13 6 0 2.480502 -0.761875 -0.527710 14 1 0 3.401501 -1.151146 -0.024095 15 1 0 2.500105 -1.139072 -1.585301 16 6 0 2.480545 0.761485 -0.528076 17 1 0 2.499898 1.138162 -1.585860 18 1 0 3.401706 1.150939 -0.024900 19 6 0 -1.364107 -1.139993 -0.244869 20 6 0 -1.364096 1.139969 -0.244873 21 8 0 -1.870832 2.213853 0.041207 22 8 0 -1.870842 -2.213884 0.041189 23 8 0 -2.063060 -0.000012 0.182479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096415 0.000000 3 C 1.346028 2.164638 0.000000 4 H 2.164639 2.588010 1.096416 0.000000 5 C 1.483877 2.242415 2.389311 3.430914 0.000000 6 H 2.183885 2.482416 3.357109 4.319900 1.112628 7 C 2.389299 3.430900 1.483866 2.242403 2.605371 8 H 3.357106 4.319896 2.183888 2.482423 3.717645 9 C 2.903261 3.839471 2.523178 3.282678 2.631781 10 H 3.919082 4.903083 3.462655 4.190730 3.433993 11 C 2.523205 3.282722 2.903344 3.839596 1.712794 12 H 3.462702 4.190849 3.919097 4.903145 2.295762 13 C 2.514221 3.426184 2.893403 3.959947 1.520605 14 H 2.921748 3.634197 3.410997 4.377725 2.190621 15 H 3.446056 4.315677 3.865338 4.951684 2.147143 16 C 2.893451 3.960009 2.514270 3.426248 2.506206 17 H 3.865243 4.951596 3.446041 4.315716 3.246914 18 H 3.411319 4.378109 2.921992 3.634458 3.285901 19 C 2.876648 3.207704 3.368206 4.023866 2.618194 20 C 3.367912 4.023445 2.876588 3.207665 3.576989 21 O 4.251780 4.842416 3.481215 3.462955 4.683791 22 O 3.481393 3.463180 4.252181 4.843008 3.225283 23 O 3.306311 3.632147 3.306490 3.632461 3.533998 6 7 8 9 10 6 H 0.000000 7 C 3.717648 0.000000 8 H 4.829623 1.112624 0.000000 9 C 3.569849 1.712869 2.311510 0.000000 10 H 4.328879 2.295793 2.578719 1.110030 0.000000 11 C 2.311439 2.631789 3.569867 1.532412 2.251187 12 H 2.578780 3.433862 4.328727 2.251171 2.503009 13 C 2.201434 2.506242 3.493371 2.973621 3.390601 14 H 2.548188 3.285742 4.196479 4.037423 4.477019 15 H 2.520206 3.247149 4.165428 3.254456 3.393913 16 C 3.493349 1.520605 2.201432 2.550961 2.771638 17 H 4.165190 2.147121 2.520276 2.664494 2.411549 18 H 4.196669 2.190628 2.548097 3.573883 3.778849 19 C 2.887369 3.577195 4.398930 2.406013 3.247459 20 C 4.398637 2.618386 2.887729 1.514935 2.199857 21 O 5.553486 3.225479 3.075732 2.509027 2.918407 22 O 3.075285 4.684021 5.553819 3.616678 4.427119 23 O 4.056142 3.534264 4.056581 2.410042 3.242902 11 12 13 14 15 11 C 0.000000 12 H 1.110031 0.000000 13 C 2.550937 2.771527 0.000000 14 H 3.573859 3.778857 1.119553 0.000000 15 H 2.664673 2.411614 1.123014 1.802782 0.000000 16 C 2.973397 3.390152 1.523360 2.181814 2.174908 17 H 3.253897 3.393034 2.174902 2.914262 2.277234 18 H 4.037302 4.476610 2.181810 2.302085 2.914084 19 C 1.514927 2.199865 3.873498 4.770732 4.090097 20 C 2.405995 3.247509 4.298598 5.292340 4.682182 21 O 3.616661 4.427188 5.302145 6.254997 5.743930 22 O 2.509014 2.918382 4.622355 5.378780 4.786007 23 O 2.410020 3.242943 4.661413 5.588311 5.024439 16 17 18 19 20 16 C 0.000000 17 H 1.123017 0.000000 18 H 1.119552 1.802780 0.000000 19 C 4.298508 4.681749 5.292421 0.000000 20 C 3.873593 4.090073 4.770888 2.279962 0.000000 21 O 4.622547 4.786204 5.379016 3.403952 1.221414 22 O 5.302023 5.743419 6.255090 1.221414 3.403961 23 O 4.661450 5.024247 5.588503 1.403823 1.403830 21 22 23 21 O 0.000000 22 O 4.427737 0.000000 23 O 2.226681 2.226688 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898001 0.8885578 0.6656240 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 472.2255218359 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000140 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000005 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) = -0.130625769303 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298771 0.001070202 -0.001877383 2 1 0.004008513 -0.000796926 0.000358804 3 6 -0.000299092 -0.001072929 -0.001875111 4 1 0.004008700 0.000795705 0.000358845 5 6 -0.040064280 0.014079449 -0.032962411 6 1 -0.001341792 0.000845018 -0.001096699 7 6 -0.040083215 -0.014084210 -0.032961469 8 1 -0.001343111 -0.000845355 -0.001096722 9 6 0.033867089 0.009077744 0.036071247 10 1 -0.000577564 -0.002031051 0.000725869 11 6 0.033857669 -0.009077036 0.036075124 12 1 -0.000577346 0.002029751 0.000726153 13 6 -0.004828976 0.000092985 -0.000484235 14 1 -0.002087277 -0.000482447 0.002252668 15 1 0.001728000 -0.000062097 0.000117411 16 6 -0.004828000 -0.000089180 -0.000482777 17 1 0.001729106 0.000062246 0.000116989 18 1 -0.002086946 0.000483708 0.002253757 19 6 0.008634749 -0.000051518 0.006318989 20 6 0.008640863 0.000053593 0.006318667 21 8 -0.000988357 -0.002851625 -0.003471090 22 8 -0.000990294 0.002851555 -0.003470718 23 8 0.003920333 0.000002418 -0.011915908 ------------------------------------------------------------------- Cartesian Forces: Max 0.040083215 RMS 0.012855863 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 = 0.000017017 at pt 71 Maximum DWI gradient std dev = 0.004635386 at pt 39 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10565 # 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 0.919366 -0.672414 1.440273 2 1 0 0.617524 -1.297470 2.288482 3 6 0 0.919526 0.672884 1.440101 4 1 0 0.617832 1.298229 2.288151 5 6 0 1.207385 -1.297678 0.120300 6 1 0 1.189772 -2.411095 0.148414 7 6 0 1.207627 1.297732 0.119961 8 1 0 1.190241 2.411157 0.147753 9 6 0 -0.032804 0.769314 -0.875908 10 1 0 0.106336 1.242692 -1.872068 11 6 0 -0.032788 -0.769338 -0.875819 12 1 0 0.106489 -1.242805 -1.871919 13 6 0 2.478585 -0.761829 -0.527875 14 1 0 3.392368 -1.153306 -0.013814 15 1 0 2.507777 -1.139501 -1.584886 16 6 0 2.478628 0.761440 -0.528241 17 1 0 2.507575 1.138592 -1.585447 18 1 0 3.392574 1.153105 -0.014613 19 6 0 -1.360852 -1.140019 -0.242440 20 6 0 -1.360839 1.139997 -0.242445 21 8 0 -1.871096 2.213057 0.040207 22 8 0 -1.871106 -2.213087 0.040189 23 8 0 -2.061968 -0.000011 0.179109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096022 0.000000 3 C 1.345298 2.166391 0.000000 4 H 2.166392 2.595699 1.096022 0.000000 5 C 1.488704 2.246987 2.389111 3.433058 0.000000 6 H 2.182895 2.479419 3.354462 4.320263 1.113911 7 C 2.389099 3.433042 1.488693 2.246978 2.595410 8 H 3.354458 4.320259 2.182898 2.479428 3.708976 9 C 2.889619 3.835086 2.506019 3.273278 2.608248 10 H 3.911553 4.901419 3.457806 4.191913 3.411058 11 C 2.506047 3.273321 2.889705 3.835212 1.676134 12 H 3.457850 4.192026 3.911569 4.901480 2.276822 13 C 2.512521 3.417942 2.891712 3.954269 1.524209 14 H 2.908842 3.608478 3.400557 4.359715 2.193850 15 H 3.448594 4.312887 3.867535 4.951246 2.150278 16 C 2.891761 3.954333 2.512571 3.418007 2.505320 17 H 3.867444 4.951163 3.448583 4.312931 3.245839 18 H 3.400878 4.360100 2.909084 3.608737 3.286273 19 C 2.872207 3.216260 3.364177 4.032882 2.598514 20 C 3.363882 4.032462 2.872145 3.216223 3.559440 21 O 4.251212 4.855076 3.481294 3.476338 4.669981 22 O 3.481472 3.476558 4.251613 4.855666 3.212709 23 O 3.306208 3.648634 3.306387 3.648947 3.517963 6 7 8 9 10 6 H 0.000000 7 C 3.708979 0.000000 8 H 4.822252 1.113907 0.000000 9 C 3.557939 1.676201 2.288967 0.000000 10 H 4.313506 2.276851 2.572905 1.111657 0.000000 11 C 2.288901 2.608253 3.557956 1.538652 2.249473 12 H 2.572965 3.410926 4.313355 2.249459 2.485497 13 C 2.199656 2.505358 3.490579 2.961858 3.384158 14 H 2.541610 3.286119 4.192954 4.021378 4.471232 15 H 2.521590 3.246074 4.164746 3.255884 3.394736 16 C 3.490557 1.524211 2.199654 2.535395 2.768618 17 H 4.164511 2.150257 2.521661 2.663332 2.420524 18 H 4.193141 2.193859 2.541520 3.552793 3.775913 19 C 2.876470 3.559642 4.389895 2.410508 3.238154 20 C 4.389605 2.598699 2.876823 1.517352 2.195181 21 O 5.546476 3.212899 3.069625 2.510573 2.916958 22 O 3.069185 4.670205 5.546806 3.621230 4.416946 23 O 4.048219 3.518222 4.048652 2.412971 3.233137 11 12 13 14 15 11 C 0.000000 12 H 1.111658 0.000000 13 C 2.535373 2.768507 0.000000 14 H 3.552770 3.775919 1.119157 0.000000 15 H 2.663506 2.420587 1.122836 1.803041 0.000000 16 C 2.961638 3.383713 1.523268 2.183072 2.175069 17 H 3.255335 3.393866 2.175062 2.916450 2.278093 18 H 4.021264 4.470830 2.183068 2.306411 2.916276 19 C 1.517343 2.195189 3.868563 4.758733 4.094930 20 C 2.410486 3.238207 4.294134 5.282469 4.686624 21 O 3.621210 4.417018 5.300226 6.248149 5.749357 22 O 2.510557 2.916931 4.620461 5.369377 4.792502 23 O 2.412947 3.233181 4.657984 5.578269 5.029183 16 17 18 19 20 16 C 0.000000 17 H 1.122838 0.000000 18 H 1.119156 1.803039 0.000000 19 C 4.294047 4.686199 5.282554 0.000000 20 C 3.868655 4.094909 4.758887 2.280016 0.000000 21 O 4.620653 4.792702 5.369611 3.403433 1.221357 22 O 5.300105 5.748852 6.248246 1.221357 3.403443 23 O 4.658022 5.028996 5.578461 1.403170 1.403178 21 22 23 21 O 0.000000 22 O 4.426144 0.000000 23 O 2.225622 2.225631 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934542 0.8918673 0.6671533 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 472.6894607095 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000157 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.138505579915 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145808 0.000800130 -0.002334695 2 1 0.003948034 -0.000735148 0.000211063 3 6 0.000145172 -0.000803194 -0.002333125 4 1 0.003948218 0.000733938 0.000211035 5 6 -0.035983389 0.012345225 -0.029210716 6 1 -0.001355606 0.000733359 -0.001102768 7 6 -0.036004279 -0.012351193 -0.029212723 8 1 -0.001357009 -0.000733789 -0.001102873 9 6 0.029501636 0.007400686 0.032722507 10 1 -0.000375444 -0.001889739 0.000782065 11 6 0.029490968 -0.007399408 0.032724022 12 1 -0.000375289 0.001888476 0.000782002 13 6 -0.005289491 0.000090107 -0.000409388 14 1 -0.002147874 -0.000427651 0.002263547 15 1 0.001694386 -0.000105490 0.000182347 16 6 -0.005289020 -0.000085943 -0.000407920 17 1 0.001695541 0.000105717 0.000181958 18 1 -0.002147733 0.000428998 0.002264755 19 6 0.008779491 -0.000064682 0.006670878 20 6 0.008785878 0.000066889 0.006670903 21 8 -0.000882596 -0.002858515 -0.003671912 22 8 -0.000884784 0.002858636 -0.003671479 23 8 0.003957382 0.000002590 -0.012209480 ------------------------------------------------------------------- Cartesian Forces: Max 0.036004279 RMS 0.011540217 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 = 0.000020448 at pt 71 Maximum DWI gradient std dev = 0.005962780 at pt 39 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36445 # 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 0.919581 -0.672124 1.439140 2 1 0 0.636904 -1.301607 2.290221 3 6 0 0.919740 0.672593 1.438970 4 1 0 0.637213 1.302360 2.289890 5 6 0 1.193179 -1.292913 0.108858 6 1 0 1.182919 -2.407476 0.142884 7 6 0 1.193412 1.292965 0.108518 8 1 0 1.183381 2.407536 0.142223 9 6 0 -0.021370 0.772085 -0.862946 10 1 0 0.104740 1.233455 -1.868170 11 6 0 -0.021358 -0.772108 -0.862857 12 1 0 0.104893 -1.233573 -1.868021 13 6 0 2.476237 -0.761777 -0.528014 14 1 0 3.381907 -1.155459 -0.002111 15 1 0 2.516260 -1.140229 -1.584148 16 6 0 2.476280 0.761390 -0.528379 17 1 0 2.516064 1.139321 -1.584711 18 1 0 3.382114 1.155266 -0.002904 19 6 0 -1.357152 -1.140061 -0.239562 20 6 0 -1.357136 1.140040 -0.239567 21 8 0 -1.871363 2.212167 0.039017 22 8 0 -1.871374 -2.212198 0.038999 23 8 0 -2.060741 -0.000010 0.175222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095670 0.000000 3 C 1.344717 2.168430 0.000000 4 H 2.168431 2.603966 1.095671 0.000000 5 C 1.493281 2.251192 2.388970 3.435323 0.000000 6 H 2.181989 2.476316 3.352003 4.320916 1.115130 7 C 2.388957 3.435307 1.493272 2.251185 2.585878 8 H 3.351998 4.320911 2.181992 2.476326 3.700613 9 C 2.875887 3.830925 2.488855 3.264246 2.585295 10 H 3.903011 4.899179 3.451951 4.192581 3.387606 11 C 2.488887 3.264289 2.875975 3.831051 1.640295 12 H 3.451993 4.192689 3.903028 4.899239 2.257418 13 C 2.510162 3.408374 2.889485 3.947563 1.527726 14 H 2.893764 3.579272 3.388326 4.339065 2.195846 15 H 3.450910 4.309149 3.869682 4.950276 2.154095 16 C 2.889534 3.947628 2.510211 3.408439 2.504512 17 H 3.869596 4.950199 3.450903 4.309200 3.245607 18 H 3.388645 4.339449 2.894003 3.579528 3.285956 19 C 2.867145 3.225239 3.359676 4.042406 2.578556 20 C 3.359380 4.041987 2.867082 3.225203 3.541859 21 O 4.250747 4.868874 3.481439 3.491008 4.656382 22 O 3.481617 3.491224 4.251147 4.869460 3.200227 23 O 3.306289 3.666697 3.306467 3.667008 3.502000 6 7 8 9 10 6 H 0.000000 7 C 3.700616 0.000000 8 H 4.815013 1.115126 0.000000 9 C 3.545647 1.640351 2.266382 0.000000 10 H 4.296881 2.257441 2.565855 1.113212 0.000000 11 C 2.266325 2.585297 3.545662 1.544193 2.246961 12 H 2.565916 3.387473 4.296730 2.246949 2.467028 13 C 2.197976 2.504551 3.487871 2.950076 3.376532 14 H 2.534585 3.285807 4.189187 4.004842 4.464181 15 H 2.523164 3.245840 4.164560 3.258319 3.395655 16 C 3.487849 1.527730 2.197974 2.519981 2.764432 17 H 4.164329 2.154075 2.523235 2.663528 2.429752 18 H 4.189373 2.195858 2.534496 3.531317 3.771805 19 C 2.864362 3.542055 4.380127 2.414379 3.228477 20 C 4.379842 2.578729 2.864706 1.519297 2.190469 21 O 5.539002 3.200408 3.062725 2.511942 2.915514 22 O 3.062292 4.656598 5.539325 3.625184 4.406227 23 O 4.039588 3.502249 4.040012 2.415152 3.222762 11 12 13 14 15 11 C 0.000000 12 H 1.113213 0.000000 13 C 2.519961 2.764323 0.000000 14 H 3.531296 3.771809 1.118838 0.000000 15 H 2.663696 2.429813 1.122607 1.803447 0.000000 16 C 2.949862 3.376091 1.523167 2.184360 2.175408 17 H 3.257782 3.394796 2.175401 2.918959 2.279550 18 H 4.004736 4.463786 2.184356 2.310725 2.918790 19 C 1.519287 2.190478 3.862793 4.745029 4.100150 20 C 2.414354 3.228533 4.288923 5.271075 4.691559 21 O 3.625162 4.406303 5.297877 6.240148 5.755386 22 O 2.511924 2.915486 4.618110 5.358671 4.799485 23 O 2.415125 3.222807 4.653923 5.566771 5.034325 16 17 18 19 20 16 C 0.000000 17 H 1.122610 0.000000 18 H 1.118838 1.803445 0.000000 19 C 4.288838 4.691142 5.271164 0.000000 20 C 3.862883 4.100134 4.745180 2.280101 0.000000 21 O 4.618300 4.799689 5.358901 3.402860 1.221268 22 O 5.297758 5.754887 6.240249 1.221269 3.402871 23 O 4.653960 5.034142 5.566962 1.402426 1.402435 21 22 23 21 O 0.000000 22 O 4.424365 0.000000 23 O 2.224443 2.224453 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972264 0.8953333 0.6687487 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 473.1811556421 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000179 0.000000 0.000250 Rot= 1.000000 0.000000 0.000004 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) = -0.145404929572 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705956 0.000557731 -0.002541224 2 1 0.003793907 -0.000615833 0.000043573 3 6 0.000704913 -0.000561089 -0.002540520 4 1 0.003794062 0.000614672 0.000043448 5 6 -0.029955334 0.009772393 -0.023968446 6 1 -0.001308049 0.000540235 -0.001053875 7 6 -0.029976695 -0.009779199 -0.023972913 8 1 -0.001309518 -0.000540746 -0.001054093 9 6 0.023361243 0.005293800 0.027648216 10 1 -0.000221516 -0.001670417 0.000731029 11 6 0.023350651 -0.005292619 0.027647455 12 1 -0.000221406 0.001669381 0.000731049 13 6 -0.005522671 0.000059374 -0.000245625 14 1 -0.002131077 -0.000332070 0.002185597 15 1 0.001599242 -0.000145899 0.000263960 16 6 -0.005522824 -0.000054863 -0.000244169 17 1 0.001600425 0.000146227 0.000263662 18 1 -0.002131214 0.000333459 0.002186927 19 6 0.008545794 -0.000099886 0.006811139 20 6 0.008552287 0.000102224 0.006811576 21 8 -0.000765366 -0.002747578 -0.003775588 22 8 -0.000767822 0.002747942 -0.003775092 23 8 0.003825013 0.000002759 -0.012196085 ------------------------------------------------------------------- Cartesian Forces: Max 0.029976695 RMS 0.009632055 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 = 0.000023499 at pt 71 Maximum DWI gradient std dev = 0.008914411 at pt 59 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62321 # 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 0.920208 -0.671916 1.437649 2 1 0 0.659524 -1.306169 2.291884 3 6 0 0.920367 0.672383 1.437478 4 1 0 0.659834 1.306916 2.291552 5 6 0 1.179255 -1.288597 0.097852 6 1 0 1.174909 -2.404110 0.136517 7 6 0 1.179477 1.288645 0.097509 8 1 0 1.175362 2.404167 0.135854 9 6 0 -0.010866 0.774336 -0.850066 10 1 0 0.103403 1.223382 -1.863816 11 6 0 -0.010859 -0.774359 -0.849978 12 1 0 0.103557 -1.223506 -1.863666 13 6 0 2.473265 -0.761730 -0.528069 14 1 0 3.369525 -1.157502 0.011819 15 1 0 2.526045 -1.141415 -1.582890 16 6 0 2.473308 0.761345 -0.528434 17 1 0 2.525857 1.140510 -1.583455 18 1 0 3.369731 1.157318 0.011035 19 6 0 -1.352821 -1.140139 -0.236002 20 6 0 -1.352802 1.140119 -0.236006 21 8 0 -1.871652 2.211151 0.037527 22 8 0 -1.871664 -2.211181 0.037509 23 8 0 -2.059342 -0.000009 0.170505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095423 0.000000 3 C 1.344298 2.170879 0.000000 4 H 2.170880 2.613085 1.095423 0.000000 5 C 1.497484 2.254818 2.388946 3.437849 0.000000 6 H 2.181357 2.473198 3.349941 4.322175 1.116191 7 C 2.388932 3.437833 1.497476 2.254814 2.577243 8 H 3.349934 4.322169 2.181359 2.473209 3.692962 9 C 2.862199 3.827502 2.471932 3.256262 2.563324 10 H 3.893455 4.896707 3.445225 4.193289 3.363873 11 C 2.471967 3.256307 2.862289 3.827629 1.605988 12 H 3.445265 4.193391 3.893472 4.896766 2.238061 13 C 2.506811 3.396794 2.886442 3.939301 1.530956 14 H 2.875402 3.544701 3.373330 4.314274 2.195875 15 H 3.452940 4.304058 3.871781 4.948572 2.158796 16 C 2.886492 3.939367 2.506860 3.396859 2.503811 17 H 3.871701 4.948504 3.452938 4.304116 3.246643 18 H 3.373646 4.314657 2.875637 3.544951 3.284543 19 C 2.861294 3.235322 3.354572 4.053071 2.558302 20 C 3.354276 4.052654 2.861228 3.235285 3.524406 21 O 4.250518 4.884723 3.481816 3.508089 4.643266 22 O 3.481994 3.508299 4.250916 4.885304 3.187932 23 O 3.306786 3.687619 3.306962 3.687928 3.486295 6 7 8 9 10 6 H 0.000000 7 C 3.692964 0.000000 8 H 4.808278 1.116188 0.000000 9 C 3.532978 1.606029 2.243997 0.000000 10 H 4.278803 2.238077 2.557738 1.114625 0.000000 11 C 2.243950 2.563321 3.532989 1.548695 2.243187 12 H 2.557802 3.363735 4.278651 2.243179 2.446889 13 C 2.196546 2.503852 3.485434 2.938381 3.367660 14 H 2.527038 3.284401 4.185119 3.987717 4.455801 15 H 2.525139 3.246872 4.165283 3.262369 3.397114 16 C 3.485413 1.530963 2.196544 2.504942 2.759197 17 H 4.165056 2.158778 2.525211 2.665878 2.440031 18 H 4.185303 2.195891 2.526949 3.509502 3.766740 19 C 2.850581 3.524593 4.369450 2.417257 3.218167 20 C 4.369171 2.558462 2.850913 1.520414 2.185687 21 O 5.531002 3.188104 3.054704 2.512924 2.914041 22 O 3.054281 4.643473 5.531318 3.628178 4.394560 23 O 4.030043 3.486532 4.030456 2.416078 3.211326 11 12 13 14 15 11 C 0.000000 12 H 1.114624 0.000000 13 C 2.504926 2.759089 0.000000 14 H 3.509486 3.766742 1.118659 0.000000 15 H 2.666041 2.440087 1.122316 1.804110 0.000000 16 C 2.938173 3.367224 1.523075 2.185646 2.176041 17 H 3.261846 3.396267 2.176033 2.921906 2.281925 18 H 3.987619 4.455415 2.185642 2.314819 2.921742 19 C 1.520403 2.185698 3.855830 4.728876 4.106058 20 C 2.417229 3.218226 4.282653 5.257456 4.697334 21 O 3.628152 4.394640 5.294925 6.230443 5.762395 22 O 2.512904 2.914012 4.615105 5.346117 4.807280 23 O 2.416048 3.211375 4.648952 5.553159 5.040137 16 17 18 19 20 16 C 0.000000 17 H 1.122318 0.000000 18 H 1.118658 1.804108 0.000000 19 C 4.282571 4.696928 5.257550 0.000000 20 C 3.855917 4.106046 4.729021 2.280258 0.000000 21 O 4.615293 4.807488 5.346342 3.402228 1.221121 22 O 5.294807 5.761905 6.230547 1.221121 3.402241 23 O 4.648988 5.039961 5.553348 1.401541 1.401550 21 22 23 21 O 0.000000 22 O 4.422332 0.000000 23 O 2.223092 2.223104 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011095 0.8989952 0.6704232 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 473.7038738071 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000213 0.000000 0.000294 Rot= 1.000000 0.000000 0.000008 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) = -0.150960196632 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001431307 0.000347781 -0.002372098 2 1 0.003504631 -0.000395200 -0.000165978 3 6 0.001429758 -0.000351361 -0.002372365 4 1 0.003504709 0.000394134 -0.000166200 5 6 -0.022037628 0.006411821 -0.017328552 6 1 -0.001171677 0.000240765 -0.000927172 7 6 -0.022056920 -0.006418643 -0.017334301 8 1 -0.001173146 -0.000241256 -0.000927513 9 6 0.015601657 0.002853015 0.020811939 10 1 -0.000124902 -0.001331400 0.000544542 11 6 0.015593405 -0.002852736 0.020810761 12 1 -0.000124799 0.001330417 0.000544083 13 6 -0.005395730 -0.000020337 0.000055111 14 1 -0.001997562 -0.000175813 0.001965329 15 1 0.001414476 -0.000175770 0.000373026 16 6 -0.005396536 0.000025203 0.000056574 17 1 0.001415629 0.000176233 0.000372908 18 1 -0.001998075 0.000177147 0.001966740 19 6 0.007742929 -0.000163689 0.006619134 20 6 0.007749249 0.000166088 0.006619989 21 8 -0.000648839 -0.002452155 -0.003721820 22 8 -0.000651591 0.002452876 -0.003721278 23 8 0.003389657 0.000002880 -0.011702860 ------------------------------------------------------------------- Cartesian Forces: Max 0.022056920 RMS 0.007171459 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 = 0.000025243 at pt 47 Maximum DWI gradient std dev = 0.016452104 at pt 59 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25861 NET REACTION COORDINATE UP TO THIS POINT = 3.88182 # 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 0.921766 -0.671836 1.435687 2 1 0 0.687898 -1.311246 2.293846 3 6 0 0.921923 0.672300 1.435516 4 1 0 0.688209 1.311985 2.293511 5 6 0 1.166075 -1.285287 0.087745 6 1 0 1.165150 -2.401456 0.128985 7 6 0 1.166283 1.285330 0.087397 8 1 0 1.165588 2.401508 0.128319 9 6 0 -0.002207 0.775719 -0.837674 10 1 0 0.101707 1.211978 -1.859353 11 6 0 -0.002205 -0.775742 -0.837588 12 1 0 0.101859 -1.212108 -1.859205 13 6 0 2.469306 -0.761715 -0.527868 14 1 0 3.354258 -1.159064 0.029430 15 1 0 2.537992 -1.143399 -1.580662 16 6 0 2.469348 0.761334 -0.528231 17 1 0 2.537813 1.142498 -1.581230 18 1 0 3.354461 1.158893 0.028659 19 6 0 -1.347582 -1.140304 -0.231322 20 6 0 -1.347558 1.140285 -0.231325 21 8 0 -1.872016 2.209984 0.035520 22 8 0 -1.872029 -2.210014 0.035503 23 8 0 -2.057791 -0.000008 0.164350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095434 0.000000 3 C 1.344136 2.173925 0.000000 4 H 2.173927 2.623232 1.095434 0.000000 5 C 1.500986 2.257478 2.389193 3.440870 0.000000 6 H 2.181351 2.470415 3.348754 4.324615 1.116931 7 C 2.389178 3.440854 1.500980 2.257478 2.570617 8 H 3.348747 4.324608 2.181352 2.470427 3.687018 9 C 2.849090 3.825975 2.456035 3.250935 2.543428 10 H 3.883110 4.894828 3.438047 4.195267 3.340718 11 C 2.456074 3.250982 2.849182 3.826102 1.575041 12 H 3.438089 4.195366 3.883128 4.894886 2.220028 13 C 2.501701 3.381933 2.881956 3.928451 1.533466 14 H 2.851660 3.501459 3.353688 4.282519 2.192596 15 H 3.454406 4.296839 3.873728 4.945688 2.164687 16 C 2.882006 3.928520 2.501750 3.381997 2.503318 17 H 3.873655 4.945630 3.454409 4.296904 3.249813 18 H 3.353998 4.282898 2.851887 3.501699 3.281241 19 C 2.854527 3.247903 3.348811 4.066073 2.537971 20 C 3.348514 4.065659 2.854456 3.247865 3.507643 21 O 4.250949 4.904310 3.482895 3.529826 4.631376 22 O 3.483073 3.530032 4.251346 4.904885 3.176149 23 O 3.308385 3.713881 3.308558 3.714185 3.471472 6 7 8 9 10 6 H 0.000000 7 C 3.687020 0.000000 8 H 4.802963 1.116928 0.000000 9 C 3.520169 1.575065 2.222629 0.000000 10 H 4.259260 2.220032 2.549051 1.115772 0.000000 11 C 2.222594 2.543419 3.520175 1.551460 2.237371 12 H 2.549123 3.340577 4.259106 2.237367 2.424086 13 C 2.195684 2.503360 3.483711 2.927125 3.357654 14 H 2.519056 3.281105 4.180637 3.970026 4.446170 15 H 2.527903 3.250035 4.167789 3.269198 3.400140 16 C 3.483691 1.533476 2.195682 2.490892 2.753305 17 H 4.167571 2.164674 2.527976 2.671910 2.452916 18 H 4.180817 2.192614 2.518966 3.487775 3.761359 19 C 2.834457 3.507820 4.357728 2.418438 3.206892 20 C 4.357460 2.538114 2.834772 1.520046 2.180822 21 O 5.522543 3.176309 3.045050 2.513120 2.912412 22 O 3.044642 4.631572 5.522849 3.629500 4.381340 23 O 4.019396 3.471695 4.019794 2.414793 3.198079 11 12 13 14 15 11 C 0.000000 12 H 1.115772 0.000000 13 C 2.490881 2.753200 0.000000 14 H 3.487764 3.761362 1.118752 0.000000 15 H 2.672065 2.452968 1.121951 1.805250 0.000000 16 C 2.926923 3.357226 1.523049 2.186774 2.177229 17 H 3.268691 3.399310 2.177221 2.925405 2.285897 18 H 3.969938 4.445795 2.186769 2.317957 2.925249 19 C 1.520034 2.180835 3.847064 4.709102 4.113200 20 C 2.418407 3.206955 4.274810 5.240427 4.704617 21 O 3.629472 4.381425 5.291075 6.218075 5.771082 22 O 2.513099 2.912382 4.611089 5.330910 4.816424 23 O 2.414762 3.198132 4.642625 5.536414 5.047140 16 17 18 19 20 16 C 0.000000 17 H 1.121953 0.000000 18 H 1.118752 1.805249 0.000000 19 C 4.274732 4.704225 5.240526 0.000000 20 C 3.847146 4.113194 4.709238 2.280590 0.000000 21 O 4.611273 4.816638 5.331125 3.401568 1.220867 22 O 5.290960 5.770604 6.218181 1.220868 3.401584 23 O 4.642660 5.046973 5.536599 1.400438 1.400449 21 22 23 21 O 0.000000 22 O 4.419998 0.000000 23 O 2.221525 2.221539 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050100 0.9028631 0.6721610 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 474.2526217552 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000270 0.000000 0.000368 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.154881237426 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002375269 0.000215923 -0.001603318 2 1 0.003007875 0.000011121 -0.000479952 3 6 0.002373172 -0.000219544 -0.001604502 4 1 0.003007788 -0.000012057 -0.000480225 5 6 -0.012997790 0.002686518 -0.009985756 6 1 -0.000903583 -0.000188390 -0.000688163 7 6 -0.013011827 -0.002692220 -0.009990722 8 1 -0.000904915 0.000188073 -0.000688603 9 6 0.007181056 0.000501904 0.012702523 10 1 -0.000086573 -0.000802507 0.000201611 11 6 0.007177243 -0.000504040 0.012701647 12 1 -0.000086347 0.000801921 0.000201966 13 6 -0.004660961 -0.000180537 0.000558823 14 1 -0.001682634 0.000066486 0.001501914 15 1 0.001090588 -0.000175022 0.000532464 16 6 -0.004662245 0.000185837 0.000560394 17 1 0.001091603 0.000175650 0.000532704 18 1 -0.001683648 -0.000065424 0.001503255 19 6 0.006036021 -0.000261055 0.005853420 20 6 0.006041374 0.000263318 0.005854520 21 8 -0.000555001 -0.001861171 -0.003392587 22 8 -0.000558180 0.001862357 -0.003392054 23 8 0.002411716 0.000002859 -0.010399361 ------------------------------------------------------------------- Cartesian Forces: Max 0.013011827 RMS 0.004441433 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 = 0.000023198 at pt 71 Maximum DWI gradient std dev = 0.040240087 at pt 30 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 4.13972 # 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 0.925764 -0.671960 1.433309 2 1 0 0.724789 -1.315960 2.296774 3 6 0 0.925919 0.672419 1.433136 4 1 0 0.725097 1.316689 2.296435 5 6 0 1.155025 -1.284361 0.079820 6 1 0 1.153451 -2.400841 0.120586 7 6 0 1.155219 1.284399 0.079467 8 1 0 1.153869 2.400888 0.119915 9 6 0 0.002606 0.775700 -0.827250 10 1 0 0.098120 1.199604 -1.855797 11 6 0 0.002606 -0.775726 -0.827163 12 1 0 0.098277 -1.199745 -1.855643 13 6 0 2.463904 -0.761830 -0.526887 14 1 0 3.335777 -1.158846 0.051823 15 1 0 2.552536 -1.146685 -1.576534 16 6 0 2.463944 0.761455 -0.527247 17 1 0 2.552369 1.145795 -1.577104 18 1 0 3.335973 1.158693 0.051073 19 6 0 -1.341455 -1.140667 -0.224994 20 6 0 -1.341425 1.140651 -0.224996 21 8 0 -1.872623 2.208832 0.032624 22 8 0 -1.872640 -2.208860 0.032606 23 8 0 -2.056595 -0.000005 0.155770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095764 0.000000 3 C 1.344380 2.177148 0.000000 4 H 2.177150 2.632649 1.095764 0.000000 5 C 1.503172 2.258537 2.390176 3.444370 0.000000 6 H 2.182684 2.469112 3.349550 4.328722 1.117225 7 C 2.390163 3.444355 1.503169 2.258538 2.568760 8 H 3.349542 4.328716 2.182685 2.469123 3.685468 9 C 2.838673 3.828330 2.443873 3.251472 2.528773 10 H 3.873753 4.895367 3.432237 4.200933 3.321708 11 C 2.443915 3.251520 2.838765 3.828454 1.552223 12 H 3.432273 4.201023 3.873765 4.895416 2.206783 13 C 2.493254 3.362238 2.874745 3.913417 1.534372 14 H 2.820234 3.446991 3.327006 4.240542 2.184540 15 H 3.454114 4.286237 3.874679 4.940408 2.171520 16 C 2.874796 3.913490 2.493301 3.362299 2.503430 17 H 3.874617 4.940366 3.454123 4.286307 3.256321 18 H 3.327307 4.240915 2.820447 3.447214 3.275039 19 C 2.847795 3.264874 3.343300 4.082504 2.519120 20 C 3.343005 4.082095 2.847717 3.264831 3.493688 21 O 4.253453 4.929207 3.486235 3.559342 4.622908 22 O 3.486416 3.559545 4.253844 4.929773 3.166020 23 O 3.313321 3.748564 3.313489 3.748859 3.459746 6 7 8 9 10 6 H 0.000000 7 C 3.685470 0.000000 8 H 4.801729 1.117223 0.000000 9 C 3.509024 1.552232 2.205395 0.000000 10 H 4.240639 2.206784 2.541875 1.116569 0.000000 11 C 2.205374 2.528757 3.509023 1.551426 2.229157 12 H 2.541950 3.321558 4.240480 2.229154 2.399349 13 C 2.196103 2.503472 3.483867 2.917568 3.348158 14 H 2.511937 3.274911 4.175771 3.952880 4.436634 15 H 2.531909 3.256532 4.173666 3.280111 3.406937 16 C 3.483848 1.534384 2.196101 2.479594 2.748480 17 H 4.173458 2.171513 2.531982 2.683383 2.470608 18 H 4.175946 2.184559 2.511845 3.468353 3.757862 19 C 2.816384 3.493854 4.346057 2.416955 3.195115 20 C 4.345803 2.519244 2.816675 1.517340 2.176069 21 O 5.514885 3.166165 3.033836 2.511919 2.910069 22 O 3.033451 4.623092 5.515176 3.628154 4.366645 23 O 4.008697 3.459951 4.009071 2.410053 3.182492 11 12 13 14 15 11 C 0.000000 12 H 1.116564 0.000000 13 C 2.479586 2.748373 0.000000 14 H 3.468346 3.757859 1.119235 0.000000 15 H 2.683526 2.470648 1.121485 1.806975 0.000000 16 C 2.917372 3.347734 1.523284 2.187000 2.179415 17 H 3.279626 3.406129 2.179407 2.928907 2.292480 18 H 3.952799 4.436268 2.186996 2.317539 2.928762 19 C 1.517329 2.176082 3.836067 4.685451 4.121875 20 C 2.416925 3.195185 4.265102 5.219246 4.713968 21 O 3.628128 4.366738 5.286148 6.202343 5.781948 22 O 2.511896 2.910037 4.605708 5.313238 4.826979 23 O 2.410023 3.182551 4.634793 5.516465 5.055674 16 17 18 19 20 16 C 0.000000 17 H 1.121488 0.000000 18 H 1.119236 1.806976 0.000000 19 C 4.265030 4.713594 5.219349 0.000000 20 C 3.836141 4.121875 4.685573 2.281317 0.000000 21 O 4.605885 4.827197 5.313437 3.401125 1.220472 22 O 5.286035 5.781487 6.202452 1.220473 3.401143 23 O 4.634825 5.055518 5.516642 1.399113 1.399123 21 22 23 21 O 0.000000 22 O 4.417693 0.000000 23 O 2.219904 2.219921 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3083855 0.9066108 0.6737327 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 474.7657754699 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000339 0.000000 0.000464 Rot= 1.000000 0.000000 0.000019 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) = -0.157142319609 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003419312 0.000270861 -0.000168430 2 1 0.002231392 0.000581374 -0.000884815 3 6 0.003416721 -0.000274244 -0.000170129 4 1 0.002231018 -0.000582077 -0.000884908 5 6 -0.005380400 -0.000024804 -0.004000432 6 1 -0.000495027 -0.000610958 -0.000339206 7 6 -0.005387902 0.000020944 -0.004003783 8 1 -0.000495993 0.000611111 -0.000339593 9 6 0.000974999 -0.000638184 0.005324815 10 1 -0.000066955 -0.000075575 -0.000177505 11 6 0.000975697 0.000634192 0.005327963 12 1 -0.000066702 0.000074451 -0.000179205 13 6 -0.003013909 -0.000395616 0.001194348 14 1 -0.001095966 0.000340656 0.000727307 15 1 0.000594993 -0.000104352 0.000721999 16 6 -0.003015080 0.000401423 0.001196301 17 1 0.000595700 0.000105135 0.000722796 18 1 -0.001097510 -0.000340206 0.000728234 19 6 0.003027657 -0.000372077 0.004116189 20 6 0.003031177 0.000373780 0.004116962 21 8 -0.000507345 -0.000909550 -0.002605512 22 8 -0.000511156 0.000911329 -0.002605080 23 8 0.000635278 0.000002387 -0.007818318 ------------------------------------------------------------------- Cartesian Forces: Max 0.007818318 RMS 0.002230930 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 = 0.000009711 at pt 79 Maximum DWI gradient std dev = 0.107943662 at pt 62 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25408 NET REACTION COORDINATE UP TO THIS POINT = 4.39381 # 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 0.935493 -0.672107 1.431935 2 1 0 0.766154 -1.316708 2.301192 3 6 0 0.935640 0.672557 1.431758 4 1 0 0.766451 1.317425 2.300845 5 6 0 1.148039 -1.287111 0.075563 6 1 0 1.142605 -2.404009 0.114351 7 6 0 1.148219 1.287144 0.075206 8 1 0 1.142995 2.404051 0.113675 9 6 0 0.002384 0.774677 -0.820938 10 1 0 0.091375 1.191044 -1.853757 11 6 0 0.002387 -0.774716 -0.820845 12 1 0 0.091525 -1.191200 -1.853612 13 6 0 2.457964 -0.762242 -0.524222 14 1 0 3.319140 -1.154993 0.073356 15 1 0 2.565540 -1.150590 -1.569923 16 6 0 2.458000 0.761879 -0.524578 17 1 0 2.565386 1.149723 -1.570489 18 1 0 3.319325 1.154863 0.072635 19 6 0 -1.336977 -1.141274 -0.218340 20 6 0 -1.336941 1.141260 -0.218342 21 8 0 -1.873937 2.208539 0.028765 22 8 0 -1.873962 -2.208564 0.028748 23 8 0 -2.058296 -0.000001 0.144541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095351 0.000000 3 C 1.344664 2.177571 0.000000 4 H 2.177571 2.634134 1.095350 0.000000 5 C 1.504377 2.258347 2.392630 3.446897 0.000000 6 H 2.185957 2.471074 3.353156 4.332588 1.117584 7 C 2.392620 3.446887 1.504374 2.258347 2.574255 8 H 3.353150 4.332584 2.185958 2.471083 3.691363 9 C 2.835368 3.834701 2.440499 3.259432 2.523334 10 H 3.870354 4.899770 3.431650 4.210987 3.313619 11 C 2.440539 3.259479 2.835451 3.834814 1.542276 12 H 3.431699 4.211089 3.870372 4.899820 2.201622 13 C 2.480442 3.339553 2.863909 3.894513 1.533340 14 H 2.785802 3.392218 3.296402 4.194136 2.175118 15 H 3.449225 4.272109 3.871761 4.930585 2.176137 16 C 2.863964 3.894592 2.480486 3.339608 2.504901 17 H 3.871713 4.930561 3.449239 4.272179 3.264433 18 H 3.296691 4.194498 2.785999 3.392419 3.267680 19 C 2.847393 3.286636 3.343291 4.100720 2.506582 20 C 3.343003 4.100325 2.847304 3.286578 3.486903 21 O 4.261444 4.955943 3.495906 3.595564 4.621050 22 O 3.496093 3.595777 4.261826 4.956491 3.159709 23 O 3.327444 3.789773 3.327600 3.790047 3.455719 6 7 8 9 10 6 H 0.000000 7 C 3.691365 0.000000 8 H 4.808060 1.117582 0.000000 9 C 3.504129 1.542282 2.197579 0.000000 10 H 4.231187 2.201602 2.539306 1.117138 0.000000 11 C 2.197563 2.523313 3.504123 1.549394 2.222395 12 H 2.539401 3.313477 4.231032 2.222394 2.382244 13 C 2.198486 2.504941 3.487330 2.912050 3.344209 14 H 2.509786 3.267558 4.171814 3.940084 4.431266 15 H 2.536253 3.264628 4.182537 3.292021 3.418377 16 C 3.487312 1.533352 2.198484 2.473468 2.748056 17 H 4.182344 2.176134 2.536325 2.696566 2.490518 18 H 4.171980 2.175133 2.509695 3.456170 3.759249 19 C 2.802412 3.487060 4.339335 2.414100 3.186611 20 C 4.339098 2.506686 2.802670 1.513703 2.171900 21 O 5.512028 3.159835 3.024452 2.509688 2.905450 22 O 3.024104 4.621224 5.512300 3.625240 4.354734 23 O 4.003241 3.455907 4.003584 2.403888 3.167471 11 12 13 14 15 11 C 0.000000 12 H 1.117144 0.000000 13 C 2.473458 2.747965 0.000000 14 H 3.456162 3.759257 1.119365 0.000000 15 H 2.696692 2.490557 1.120660 1.807844 0.000000 16 C 2.911861 3.343808 1.524122 2.184831 2.182167 17 H 3.291564 3.417611 2.182160 2.929520 2.300313 18 H 3.940008 4.430929 2.184828 2.309856 2.929387 19 C 1.513695 2.171917 3.826069 4.665266 4.129952 20 C 2.414079 3.186690 4.256546 5.199708 4.723209 21 O 3.625223 4.354837 5.281733 6.187357 5.792108 22 O 2.509664 2.905417 4.600348 5.299086 4.835725 23 O 2.403865 3.167538 4.628699 5.500536 5.063902 16 17 18 19 20 16 C 0.000000 17 H 1.120662 0.000000 18 H 1.119366 1.807846 0.000000 19 C 4.256480 4.722861 5.199814 0.000000 20 C 3.826132 4.129955 4.665369 2.282534 0.000000 21 O 4.600510 4.835938 5.299257 3.401564 1.220046 22 O 5.281628 5.791672 6.187471 1.220046 3.401582 23 O 4.628727 5.063757 5.500699 1.398029 1.398040 21 22 23 21 O 0.000000 22 O 4.417103 0.000000 23 O 2.219244 2.219264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098472 0.9086701 0.6742347 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 475.0332119918 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000364 0.000000 0.000501 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.158224204577 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003721079 0.000342926 0.000479325 2 1 0.001407996 0.000601748 -0.000804911 3 6 0.003718502 -0.000345872 0.000477866 4 1 0.001407355 -0.000601788 -0.000804269 5 6 -0.002095430 -0.000026295 -0.001041932 6 1 -0.000149319 -0.000454212 -0.000077810 7 6 -0.002100168 0.000022869 -0.001043857 8 1 -0.000150030 0.000454551 -0.000077986 9 6 -0.000385704 0.000028270 0.001958838 10 1 0.000040521 0.000441945 -0.000315811 11 6 -0.000388280 -0.000032975 0.001954877 12 1 0.000041432 -0.000441343 -0.000310114 13 6 -0.001074488 -0.000324603 0.001233156 14 1 -0.000235277 0.000268131 0.000157514 15 1 0.000164658 -0.000010635 0.000572397 16 6 -0.001075375 0.000330386 0.001235677 17 1 0.000164969 0.000011355 0.000573556 18 1 -0.000236834 -0.000268230 0.000157838 19 6 -0.000233149 -0.000249770 0.001579708 20 6 -0.000232718 0.000250162 0.001579022 21 8 -0.000538664 -0.000018211 -0.001475495 22 8 -0.000543364 0.000020251 -0.001475244 23 8 -0.001227712 0.000001337 -0.004532347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004532347 RMS 0.001161888 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 = 0.000022733 at pt 23 Maximum DWI gradient std dev = 0.211763586 at pt 32 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24597 NET REACTION COORDINATE UP TO THIS POINT = 4.63978 # 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 0.951633 -0.671983 1.433736 2 1 0 0.810372 -1.316023 2.308766 3 6 0 0.951768 0.672421 1.433556 4 1 0 0.810651 1.316724 2.308413 5 6 0 1.145438 -1.289274 0.074190 6 1 0 1.135683 -2.406517 0.111227 7 6 0 1.145591 1.289299 0.073823 8 1 0 1.136026 2.406552 0.110544 9 6 0 -0.000098 0.774111 -0.816411 10 1 0 0.085523 1.188814 -1.849573 11 6 0 -0.000102 -0.774163 -0.816316 12 1 0 0.085719 -1.189017 -1.849356 13 6 0 2.455778 -0.762685 -0.520639 14 1 0 3.310959 -1.151345 0.087260 15 1 0 2.574521 -1.152995 -1.563021 16 6 0 2.455808 0.762342 -0.520986 17 1 0 2.574379 1.152163 -1.563572 18 1 0 3.311122 1.151241 0.086577 19 6 0 -1.339442 -1.141571 -0.216108 20 6 0 -1.339401 1.141558 -0.216114 21 8 0 -1.876648 2.209442 0.025057 22 8 0 -1.876690 -2.209460 0.025042 23 8 0 -2.065942 0.000003 0.132809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095636 0.000000 3 C 1.344404 2.177130 0.000000 4 H 2.177129 2.632747 1.095635 0.000000 5 C 1.505647 2.259715 2.394500 3.448922 0.000000 6 H 2.188952 2.474708 3.355926 4.335412 1.117899 7 C 2.394496 3.448919 1.505649 2.259719 2.578573 8 H 3.355923 4.335411 2.188954 2.474717 3.696017 9 C 2.839039 3.846069 2.445146 3.273571 2.522495 10 H 3.872059 4.908299 3.434527 4.222680 3.311376 11 C 2.445195 3.273624 2.839117 3.846175 1.539676 12 H 3.434505 4.222704 3.872015 4.908290 2.198428 13 C 2.467845 3.319499 2.853148 3.877360 1.532354 14 H 2.758479 3.348902 3.271761 4.156492 2.169949 15 H 3.441757 4.257879 3.865869 4.919223 2.177455 16 C 2.853203 3.877441 2.467884 3.319545 2.506079 17 H 3.865834 4.919214 3.441772 4.257944 3.268755 18 H 3.272028 4.156833 2.758654 3.349074 3.262890 19 C 2.862085 3.320711 3.355831 4.127872 2.506136 20 C 3.355559 4.127499 2.861984 3.320640 3.488215 21 O 4.276232 4.986411 3.513721 3.637614 4.623465 22 O 3.513925 3.637846 4.276602 4.986939 3.159496 23 O 3.354063 3.839257 3.354201 3.839505 3.461016 6 7 8 9 10 6 H 0.000000 7 C 3.696018 0.000000 8 H 4.813069 1.117898 0.000000 9 C 3.502414 1.539655 2.194285 0.000000 10 H 4.227763 2.198476 2.535449 1.116573 0.000000 11 C 2.194294 2.522465 3.502399 1.548273 2.219962 12 H 2.535471 3.311192 4.227584 2.219958 2.377832 13 C 2.200929 2.506115 3.490587 2.912138 3.345523 14 H 2.511545 3.262782 4.170073 3.935365 4.430701 15 H 2.538637 3.268930 4.188134 3.301489 3.429475 16 C 3.490571 1.532367 2.200927 2.473638 2.750505 17 H 4.187960 2.177454 2.538704 2.707232 2.505503 18 H 4.170225 2.169965 2.511459 3.452794 3.762257 19 C 2.798836 3.488348 4.338642 2.413305 3.182676 20 C 4.338437 2.506207 2.799045 1.512980 2.168140 21 O 5.512589 3.159583 3.020325 2.507925 2.899316 22 O 3.020042 4.623621 5.512833 3.623719 4.348877 23 O 4.005272 3.461171 4.005568 2.401661 3.157834 11 12 13 14 15 11 C 0.000000 12 H 1.116531 0.000000 13 C 2.473641 2.750350 0.000000 14 H 3.452802 3.762190 1.118898 0.000000 15 H 2.707354 2.505478 1.119376 1.807144 0.000000 16 C 2.911968 3.345099 1.525027 2.182531 2.183677 17 H 3.301072 3.428736 2.183671 2.928130 2.305159 18 H 3.935301 4.430334 2.182529 2.302585 2.928012 19 C 1.512968 2.168141 3.826224 4.660296 4.139253 20 C 2.413287 3.182771 4.257025 5.193774 4.732645 21 O 3.623704 4.349004 5.282162 6.181426 5.800076 22 O 2.507897 2.899262 4.600131 5.294826 4.842659 23 O 2.401639 3.157910 4.631915 5.498977 5.073376 16 17 18 19 20 16 C 0.000000 17 H 1.119378 0.000000 18 H 1.118900 1.807148 0.000000 19 C 4.256966 4.732322 5.193876 0.000000 20 C 3.826272 4.139255 4.660373 2.283129 0.000000 21 O 4.600264 4.842853 5.294953 3.402358 1.219497 22 O 5.282072 5.799675 6.181544 1.219498 3.402376 23 O 4.631936 5.073240 5.499118 1.397403 1.397412 21 22 23 21 O 0.000000 22 O 4.418902 0.000000 23 O 2.220150 2.220170 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097249 0.9067544 0.6727227 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 474.9020655226 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000731 0.000000 0.000703 Rot= 1.000000 0.000000 0.000003 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) = -0.158814224584 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003151157 -0.000466406 0.000454987 2 1 0.000857932 0.000699951 -0.001137940 3 6 0.003148560 0.000464914 0.000453276 4 1 0.000856995 -0.000699921 -0.001137799 5 6 -0.001798836 0.000692434 0.000745904 6 1 0.000092211 -0.000162408 0.000081886 7 6 -0.001791460 -0.000691303 0.000748544 8 1 0.000092088 0.000163258 0.000082281 9 6 -0.000272303 0.000188402 0.002102513 10 1 0.000211476 0.000686768 -0.000936770 11 6 -0.000258510 -0.000189827 0.002132568 12 1 0.000209864 -0.000693642 -0.000961202 13 6 -0.000315742 0.000066691 0.000662336 14 1 0.000457186 -0.000025542 0.000104239 15 1 0.000028986 -0.000069982 -0.000067888 16 6 -0.000316454 -0.000061217 0.000665586 17 1 0.000029155 0.000070429 -0.000066754 18 1 0.000455260 0.000025219 0.000103860 19 6 -0.000256608 0.000397438 0.000047095 20 6 -0.000254122 -0.000398719 0.000045200 21 8 -0.001084545 0.000729404 -0.000697166 22 8 -0.001088583 -0.000726276 -0.000696823 23 8 -0.002153709 0.000000336 -0.002727932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003151157 RMS 0.000969307 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= -0.0022460154 Current lowest Hessian eigenvalue = 0.0001474804 Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011969 at pt 19 Maximum DWI gradient std dev = 0.368608220 at pt 29 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25230 NET REACTION COORDINATE UP TO THIS POINT = 4.89208 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969715 -0.671855 1.437694 2 1 0 0.844906 -1.314043 2.313426 3 6 0 0.969845 0.672293 1.437521 4 1 0 0.845144 1.314732 2.313069 5 6 0 1.145037 -1.289587 0.074839 6 1 0 1.135592 -2.407724 0.113191 7 6 0 1.145256 1.289642 0.074539 8 1 0 1.135968 2.407787 0.112570 9 6 0 -0.000283 0.774499 -0.808791 10 1 0 0.080915 1.187123 -1.846943 11 6 0 -0.000232 -0.774601 -0.808646 12 1 0 0.080911 -1.187294 -1.846957 13 6 0 2.455915 -0.762937 -0.518828 14 1 0 3.309645 -1.149540 0.092305 15 1 0 2.578558 -1.154450 -1.559610 16 6 0 2.455961 0.762625 -0.519149 17 1 0 2.578433 1.153691 -1.560120 18 1 0 3.309833 1.149432 0.091645 19 6 0 -1.343849 -1.141773 -0.216095 20 6 0 -1.343809 1.141747 -0.216125 21 8 0 -1.881756 2.210378 0.021234 22 8 0 -1.881826 -2.210397 0.021228 23 8 0 -2.077291 -0.000001 0.119614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093110 0.000000 3 C 1.344147 2.174477 0.000000 4 H 2.174471 2.628774 1.093098 0.000000 5 C 1.506553 2.258749 2.395112 3.447040 0.000000 6 H 2.189764 2.474201 3.356758 4.333648 1.118835 7 C 2.395094 3.447028 1.506522 2.258698 2.579229 8 H 3.356752 4.333647 2.189756 2.474176 3.697577 9 C 2.842451 3.850271 2.448982 3.279117 2.520518 10 H 3.877448 4.914080 3.441359 4.231552 3.310543 11 C 2.448958 3.279114 2.842501 3.850334 1.535381 12 H 3.441596 4.231848 3.877636 4.914265 2.199120 13 C 2.458671 3.304652 2.845274 3.864056 1.532384 14 H 2.741082 3.321954 3.256278 4.132577 2.169204 15 H 3.435856 4.246343 3.861054 4.909096 2.178226 16 C 2.845328 3.864133 2.458710 3.304695 2.506575 17 H 3.861020 4.909092 3.435862 4.246389 3.270676 18 H 3.256545 4.132903 2.741275 3.322159 3.261202 19 C 2.882433 3.349447 3.373197 4.150033 2.510188 20 C 3.372930 4.149699 2.882347 3.349367 3.491475 21 O 4.294708 5.011025 3.535987 3.672966 4.627537 22 O 3.536209 3.673240 4.295092 5.011530 3.164280 23 O 3.387177 3.883136 3.387313 3.883348 3.471085 6 7 8 9 10 6 H 0.000000 7 C 3.697581 0.000000 8 H 4.815511 1.118830 0.000000 9 C 3.502400 1.535546 2.192624 0.000000 10 H 4.228167 2.198960 2.538276 1.120095 0.000000 11 C 2.192481 2.520566 3.502453 1.549100 2.221038 12 H 2.538500 3.310617 4.228179 2.221039 2.374417 13 C 2.201823 2.506589 3.492050 2.912163 3.347723 14 H 2.511965 3.261059 4.168916 3.933132 4.432311 15 H 2.539903 3.270838 4.191275 3.306810 3.435658 16 C 3.492040 1.532371 2.201819 2.473291 2.753921 17 H 4.191114 2.178208 2.539951 2.712574 2.514156 18 H 4.169070 2.169181 2.511888 3.450830 3.766358 19 C 2.803335 3.491688 4.342452 2.414241 3.180154 20 C 4.342191 2.510338 2.803603 1.513666 2.165979 21 O 5.517220 3.164395 3.025553 2.508113 2.896414 22 O 3.025262 4.627779 5.517522 3.624740 4.345752 23 O 4.014946 3.471313 4.015286 2.403278 3.151898 11 12 13 14 15 11 C 0.000000 12 H 1.120263 0.000000 13 C 2.473214 2.754024 0.000000 14 H 3.450736 3.766548 1.118839 0.000000 15 H 2.712635 2.514336 1.118728 1.806471 0.000000 16 C 2.912002 3.347554 1.525562 2.181519 2.184666 17 H 3.306438 3.435128 2.184665 2.927465 2.308141 18 H 3.933059 4.432201 2.181515 2.298973 2.927333 19 C 1.513684 2.166039 3.830583 4.663708 4.146139 20 C 2.414264 3.180231 4.261144 5.196129 4.739455 21 O 3.624766 4.345845 5.286554 6.184234 5.806508 22 O 2.508107 2.896410 4.604650 5.299230 4.848618 23 O 2.403299 3.151968 4.641081 5.508290 5.082270 16 17 18 19 20 16 C 0.000000 17 H 1.118728 0.000000 18 H 1.118832 1.806458 0.000000 19 C 4.261118 4.739183 5.196256 0.000000 20 C 3.830641 4.146136 4.663814 2.283520 0.000000 21 O 4.604758 4.848768 5.299355 3.403320 1.219712 22 O 5.286517 5.806175 6.184395 1.219712 3.403332 23 O 4.641119 5.082152 5.508455 1.397956 1.397964 21 22 23 21 O 0.000000 22 O 4.420775 0.000000 23 O 2.221190 2.221202 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096090 0.9027073 0.6702097 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 474.5958316347 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.001038 0.000001 0.000750 Rot= 1.000000 -0.000001 0.000046 0.000000 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) = -0.159228479905 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002145476 -0.000046967 -0.001023476 2 1 0.000554468 -0.000379017 0.000167712 3 6 0.002147482 0.000037283 -0.001020889 4 1 0.000553998 0.000382496 0.000177400 5 6 -0.000215156 -0.000198603 0.002632771 6 1 0.000035873 0.000355267 -0.000005188 7 6 -0.000291765 0.000172158 0.002584694 8 1 0.000032213 -0.000358158 -0.000007633 9 6 -0.001994723 -0.000236203 -0.000231403 10 1 0.000413276 0.000062779 0.000883144 11 6 -0.002091687 0.000249648 -0.000372500 12 1 0.000420929 -0.000038677 0.000982940 13 6 0.000072049 0.000291791 -0.000065067 14 1 0.000566021 -0.000171173 0.000104866 15 1 -0.000019995 -0.000066302 -0.000424452 16 6 0.000070888 -0.000291453 -0.000063220 17 1 -0.000020105 0.000066255 -0.000425838 18 1 0.000570443 0.000171737 0.000107525 19 6 -0.000224938 0.000411568 -0.000109615 20 6 -0.000229572 -0.000415073 -0.000111775 21 8 -0.000827362 0.000068843 -0.000614097 22 8 -0.000831305 -0.000068160 -0.000613806 23 8 -0.000836509 -0.000000039 -0.002552092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632771 RMS 0.000835911 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 = 0.000010895 at pt -1 Maximum DWI gradient std dev = 0.424703979 at pt 59 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25469 NET REACTION COORDINATE UP TO THIS POINT = 5.14677 # 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 0.984576 -0.672231 1.440221 2 1 0 0.907353 -1.322453 2.329757 3 6 0 0.984600 0.672563 1.439970 4 1 0 0.907686 1.323101 2.329426 5 6 0 1.147548 -1.289577 0.081430 6 1 0 1.131868 -2.405764 0.112897 7 6 0 1.147019 1.289338 0.080565 8 1 0 1.131567 2.405567 0.111807 9 6 0 -0.007898 0.772355 -0.808500 10 1 0 0.089566 1.190188 -1.832259 11 6 0 -0.008317 -0.772206 -0.808736 12 1 0 0.090542 -1.190660 -1.830995 13 6 0 2.456300 -0.762994 -0.518034 14 1 0 3.308067 -1.151252 0.097727 15 1 0 2.584458 -1.154583 -1.558541 16 6 0 2.456208 0.762650 -0.518384 17 1 0 2.584516 1.153743 -1.559109 18 1 0 3.307871 1.151290 0.097453 19 6 0 -1.348002 -1.141693 -0.217445 20 6 0 -1.347909 1.141746 -0.217348 21 8 0 -1.885620 2.210671 0.018398 22 8 0 -1.885678 -2.210624 0.018371 23 8 0 -2.083166 0.000045 0.110084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104548 0.000000 3 C 1.344793 2.185812 0.000000 4 H 2.185851 2.645554 1.104648 0.000000 5 C 1.501329 2.261360 2.392106 3.455011 0.000000 6 H 2.188293 2.477588 3.355430 4.343696 1.116741 7 C 2.392239 3.455106 1.501591 2.261813 2.578915 8 H 3.355463 4.343698 2.188360 2.477840 3.695303 9 C 2.851066 3.882597 2.459802 3.314845 2.525588 10 H 3.870242 4.929961 3.431691 4.243420 3.306171 11 C 2.460414 3.315322 2.851301 3.882967 1.547932 12 H 3.430586 4.242217 3.869128 4.929079 2.187331 13 C 2.451320 3.289703 2.839103 3.854611 1.532801 14 H 2.725869 3.282484 3.244443 4.106669 2.165004 15 H 3.432908 4.237892 3.858637 4.905790 2.184591 16 C 2.839140 3.854675 2.451305 3.289688 2.506791 17 H 3.858752 4.905885 3.433037 4.238059 3.275066 18 H 3.244373 4.106711 2.725641 3.282089 3.259614 19 C 2.899857 3.406984 3.388153 4.201177 2.517730 20 C 3.387999 4.200741 2.899558 3.406855 3.496842 21 O 4.309377 5.062218 3.553141 3.732452 4.632043 22 O 3.553403 3.732610 4.309548 5.062714 3.170610 23 O 3.410610 3.952107 3.410582 3.952361 3.478715 6 7 8 9 10 6 H 0.000000 7 C 3.695275 0.000000 8 H 4.811332 1.116773 0.000000 9 C 3.499783 1.546461 2.193793 0.000000 10 H 4.219111 2.187906 2.518394 1.110030 0.000000 11 C 2.194981 2.525000 3.499283 1.544561 2.215440 12 H 2.517847 3.304632 4.217945 2.215539 2.380848 13 C 2.202473 2.506911 3.491618 2.917865 3.338194 14 H 2.511946 3.259893 4.169930 3.939179 4.423340 15 H 2.543457 3.275004 4.192330 3.316016 3.434729 16 C 3.491596 1.533009 2.202498 2.481145 2.740448 17 H 4.192360 2.184791 2.543637 2.725707 2.510123 18 H 4.169876 2.165323 2.511915 3.458131 3.752705 19 C 2.802991 3.496263 4.340475 2.410146 3.179920 20 C 4.340874 2.516983 2.802389 1.510477 2.162548 21 O 5.515945 3.170114 3.024918 2.505665 2.892694 22 O 3.025327 4.631507 5.515588 3.620489 4.346486 23 O 4.015517 3.478110 4.015102 2.397290 3.147999 11 12 13 14 15 11 C 0.000000 12 H 1.109005 0.000000 13 C 2.481719 2.739265 0.000000 14 H 3.458866 3.751531 1.120452 0.000000 15 H 2.725968 2.509013 1.119116 1.807441 0.000000 16 C 2.917872 3.336876 1.525644 2.183638 2.184984 17 H 3.315890 3.433665 2.184985 2.929442 2.308327 18 H 3.939305 4.422087 2.183686 2.302542 2.929624 19 C 1.510265 2.162256 3.834903 4.666733 4.154870 20 C 2.409867 3.180113 4.265027 5.199541 4.747150 21 O 3.620218 4.346783 5.289869 6.187342 5.813198 22 O 2.505521 2.892392 4.608268 5.301279 4.856335 23 O 2.396998 3.148107 4.645806 5.512806 5.089616 16 17 18 19 20 16 C 0.000000 17 H 1.119163 0.000000 18 H 1.120548 1.807608 0.000000 19 C 4.264868 4.746977 5.199432 0.000000 20 C 3.834794 4.155049 4.666421 2.283439 0.000000 21 O 4.608295 4.856722 5.301028 3.403381 1.219553 22 O 5.289654 5.812921 6.187219 1.219556 3.403402 23 O 4.645693 5.089645 5.512605 1.396892 1.396888 21 22 23 21 O 0.000000 22 O 4.421295 0.000000 23 O 2.221328 2.221366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3091187 0.8988553 0.6682100 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 474.2987804294 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.001981 -0.000005 0.001147 Rot= 1.000000 0.000006 -0.000163 -0.000002 Ang= 0.02 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) = -0.159022734390 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002888575 -0.002557055 0.007220031 2 1 -0.000505137 0.004519374 -0.005891569 3 6 0.002867584 0.002631452 0.007194342 4 1 -0.000512949 -0.004547301 -0.005970800 5 6 -0.005453332 0.001892934 -0.003519526 6 1 0.000211548 -0.000719254 0.000315867 7 6 -0.004805206 -0.001704952 -0.003069731 8 1 0.000238399 0.000745796 0.000337024 9 6 0.005473731 0.001215901 0.008205318 10 1 -0.000083702 0.001925630 -0.005336755 11 6 0.006235297 -0.001377398 0.009213860 12 1 -0.000104828 -0.002084901 -0.005942325 13 6 0.000626747 -0.000048573 0.000332512 14 1 0.000309515 0.000376369 -0.000633382 15 1 -0.000601820 -0.000060117 0.000094110 16 6 0.000632676 0.000095318 0.000346511 17 1 -0.000605495 0.000055226 0.000133606 18 1 0.000244341 -0.000391205 -0.000670326 19 6 -0.000912240 -0.000416267 -0.000623178 20 6 -0.000881465 0.000437427 -0.000621743 21 8 -0.001054684 0.000387693 -0.000226910 22 8 -0.001056504 -0.000382233 -0.000222891 23 8 -0.003151052 0.000006137 -0.000664044 ------------------------------------------------------------------- Cartesian Forces: Max 0.009213860 RMS 0.003054016 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 = 0.000091469 at pt 19 Maximum DWI gradient std dev = 1.259664527 at pt 26 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24841 NET REACTION COORDINATE UP TO THIS POINT = 5.39518 # 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 1.003802 -0.671497 1.447218 2 1 0 0.947057 -1.310397 2.329777 3 6 0 1.003974 0.672076 1.447097 4 1 0 0.946684 1.311081 2.329066 5 6 0 1.140122 -1.287887 0.077483 6 1 0 1.132475 -2.407562 0.119545 7 6 0 1.141550 1.288405 0.078164 8 1 0 1.133048 2.407863 0.119175 9 6 0 0.001927 0.775605 -0.794960 10 1 0 0.079151 1.185912 -1.841880 11 6 0 0.003167 -0.776329 -0.793738 12 1 0 0.078370 -1.186039 -1.843416 13 6 0 2.455028 -0.763266 -0.518381 14 1 0 3.307422 -1.147227 0.094741 15 1 0 2.579606 -1.157373 -1.556301 16 6 0 2.455195 0.763082 -0.518574 17 1 0 2.579379 1.156900 -1.556541 18 1 0 3.307747 1.147097 0.094004 19 6 0 -1.349675 -1.141921 -0.217648 20 6 0 -1.349731 1.141792 -0.217946 21 8 0 -1.889421 2.210409 0.015687 22 8 0 -1.889594 -2.210477 0.015694 23 8 0 -2.089524 -0.000047 0.101681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091020 0.000000 3 C 1.343573 2.170844 0.000000 4 H 2.170606 2.621478 1.090632 0.000000 5 C 1.508208 2.260665 2.394959 3.444078 0.000000 6 H 2.189337 2.474526 3.356051 4.329527 1.120492 7 C 2.394681 3.444033 1.507569 2.259435 2.576292 8 H 3.356018 4.329759 2.189291 2.474122 3.695992 9 C 2.850477 3.874101 2.457973 3.307391 2.512895 10 H 3.888845 4.938375 3.454952 4.262050 3.305948 11 C 2.456449 3.306433 2.849707 3.872907 1.520981 12 H 3.456798 4.264461 3.890605 4.939553 2.197167 13 C 2.445007 3.268843 2.833526 3.832228 1.535988 14 H 2.713334 3.254741 3.231812 4.075361 2.171929 15 H 3.426422 4.217848 3.853557 4.884237 2.181376 16 C 2.833531 3.832350 2.445033 3.268786 2.508222 17 H 3.853317 4.884209 3.426193 4.217512 3.273909 18 H 3.232125 4.075637 2.713646 3.255304 3.260064 19 C 2.920947 3.434055 3.406116 4.216187 2.511473 20 C 3.405863 4.216558 2.921117 3.433577 3.491416 21 O 4.327285 5.079045 3.575910 3.768820 4.628177 22 O 3.576236 3.769843 4.327905 5.079128 3.167676 23 O 3.439474 3.987763 3.439713 3.987338 3.477028 6 7 8 9 10 6 H 0.000000 7 C 3.696210 0.000000 8 H 4.815426 1.120241 0.000000 9 C 3.499573 1.524483 2.186170 0.000000 10 H 4.227261 2.196763 2.539607 1.127101 0.000000 11 C 2.184112 2.513813 3.499874 1.551935 2.225930 12 H 2.540959 3.308428 4.228504 2.225568 2.371951 13 C 2.204497 2.508076 3.494306 2.909007 3.346003 14 H 2.513853 3.259384 4.167394 3.926213 4.428970 15 H 2.542759 3.274341 4.196506 3.310661 3.438723 16 C 3.494249 1.535488 2.204564 2.468819 2.752365 17 H 4.196212 2.181033 2.542598 2.714526 2.516625 18 H 4.167501 2.170858 2.513857 3.443357 3.764703 19 C 2.806531 3.492877 4.344920 2.415994 3.177810 20 C 4.344325 2.513097 2.807272 1.514602 2.163519 21 O 5.519810 3.168719 3.030679 2.508587 2.894033 22 O 3.030269 4.629678 5.520520 3.626528 4.343040 23 O 4.022154 3.478578 4.022848 2.404115 3.144373 11 12 13 14 15 11 C 0.000000 12 H 1.129311 0.000000 13 C 2.467309 2.753717 0.000000 14 H 3.441666 3.766263 1.117999 0.000000 15 H 2.713805 2.517824 1.117192 1.804372 0.000000 16 C 2.908255 3.347175 1.526349 2.179846 2.186436 17 H 3.310002 3.438998 2.186385 2.926736 2.314273 18 H 3.925290 4.430124 2.179825 2.294325 2.926479 19 C 1.515163 2.164343 3.835307 4.667566 4.151082 20 C 2.416828 3.178117 4.265641 5.198698 4.745213 21 O 3.627349 4.343309 5.291711 6.187662 5.812513 22 O 2.508885 2.894590 4.610358 5.305255 4.853242 23 O 2.404941 3.144797 4.649724 5.517527 5.088132 16 17 18 19 20 16 C 0.000000 17 H 1.117090 0.000000 18 H 1.117839 1.804138 0.000000 19 C 4.265751 4.744964 5.198876 0.000000 20 C 3.835526 4.150900 4.667916 2.283713 0.000000 21 O 4.610410 4.853036 5.305405 3.403511 1.219751 22 O 5.291946 5.812304 6.188036 1.219744 3.403491 23 O 4.649899 5.087916 5.517837 1.397578 1.397588 21 22 23 21 O 0.000000 22 O 4.420886 0.000000 23 O 2.221160 2.221118 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094725 0.8964658 0.6668722 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 474.1695791165 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.003675 0.000001 0.001911 Rot= 1.000000 -0.000005 -0.000346 -0.000001 Ang= -0.04 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) = -0.159270099461 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002294516 0.000053561 -0.002366329 2 1 -0.001037593 -0.001523015 0.000862048 3 6 0.002320606 -0.000271052 -0.002389749 4 1 -0.001024160 0.001655768 0.001146825 5 6 0.006902075 -0.003625851 0.007351629 6 1 0.000012623 0.000990426 -0.000143737 7 6 0.005068309 0.003023615 0.005977278 8 1 0.000021515 -0.000940469 -0.000137464 9 6 -0.006754514 -0.001877884 -0.005986239 10 1 0.000588505 -0.001371209 0.004356758 11 6 -0.008959081 0.002390805 -0.008412462 12 1 0.000630026 0.001639954 0.005525067 13 6 -0.000592074 0.000659040 -0.000455299 14 1 0.000835381 -0.000558008 0.000411187 15 1 -0.000114886 -0.000144831 -0.001220572 16 6 -0.000580489 -0.000712026 -0.000446759 17 1 -0.000113838 0.000163969 -0.001296755 18 1 0.000991306 0.000566916 0.000454472 19 6 0.000920684 0.000287236 0.000246915 20 6 0.000796403 -0.000366733 0.000213324 21 8 -0.000758108 -0.000136344 -0.000699221 22 8 -0.000771954 0.000127786 -0.000711865 23 8 -0.000675250 -0.000031656 -0.002279051 ------------------------------------------------------------------- Cartesian Forces: Max 0.008959081 RMS 0.002778700 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 = 0.000206595 at pt 19 Maximum DWI gradient std dev = 2.168178627 at pt 19 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09391 NET REACTION COORDINATE UP TO THIS POINT = 5.48910 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000600 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 0.929167 -0.703144 1.421709 2 1 0 0.419545 -1.251268 2.228993 3 6 0 0.929321 0.703615 1.421520 4 1 0 0.419825 1.252077 2.228654 5 6 0 1.397847 -1.361165 0.299015 6 1 0 1.238294 -2.445493 0.182071 7 6 0 1.398155 1.361240 0.298648 8 1 0 1.238832 2.445576 0.181449 9 6 0 -0.207467 0.697826 -1.049895 10 1 0 0.239022 1.355159 -1.800415 11 6 0 -0.207414 -0.697860 -1.049863 12 1 0 0.239286 -1.355183 -1.800264 13 6 0 2.483080 -0.761624 -0.526993 14 1 0 3.460540 -1.128411 -0.103492 15 1 0 2.430405 -1.145459 -1.580224 16 6 0 2.483118 0.761223 -0.527363 17 1 0 2.430119 1.144511 -1.580778 18 1 0 3.460728 1.128178 -0.104361 19 6 0 -1.386181 -1.139620 -0.254381 20 6 0 -1.386190 1.139596 -0.254378 21 8 0 -1.867167 2.219798 0.046702 22 8 0 -1.867177 -2.219822 0.046685 23 8 0 -2.073734 -0.000022 0.208519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100847 0.000000 3 C 1.406758 2.175649 0.000000 4 H 2.175656 2.503345 1.100846 0.000000 5 C 1.383146 2.166557 2.396424 3.392502 0.000000 6 H 2.160565 2.507272 3.398320 4.304697 1.102225 7 C 2.396433 3.392507 1.383155 2.166557 2.722405 8 H 3.398319 4.304686 2.160556 2.507242 3.811874 9 C 3.059980 3.865646 2.720334 3.383722 2.938713 10 H 3.885227 4.802310 3.358853 4.034441 3.623382 11 C 2.720388 3.383820 3.060071 3.865793 2.199161 12 H 3.358898 4.034626 3.885188 4.802351 2.397764 13 C 2.493091 3.477555 2.890985 3.988183 1.489788 14 H 2.985790 3.834480 3.476931 4.511273 2.114448 15 H 3.385404 4.308699 3.831813 4.929317 2.155051 16 C 2.891023 3.988227 2.493141 3.477607 2.522944 17 H 3.831660 4.929151 3.385348 4.308669 3.298124 18 H 3.477273 4.511662 2.986066 3.834762 3.258070 19 C 2.891474 3.072501 3.401133 3.891958 2.847128 20 C 3.400858 3.891535 2.891420 3.072424 3.782977 21 O 4.272437 4.694651 3.465442 3.305712 4.852554 22 O 3.465623 3.306005 4.272828 4.695259 3.385461 23 O 3.314155 3.444470 3.314335 3.444783 3.729983 6 7 8 9 10 6 H 0.000000 7 C 3.811871 0.000000 8 H 4.891069 1.102227 0.000000 9 C 3.672658 2.199252 2.581205 0.000000 10 H 4.401562 2.397852 2.473139 1.093032 0.000000 11 C 2.581076 2.938746 3.672730 1.395686 2.231036 12 H 2.473145 3.623170 4.401369 2.231028 2.710342 13 C 2.210810 2.522953 3.512289 3.105231 3.337389 14 H 2.598967 3.257838 4.217886 4.205365 4.407476 15 H 2.493371 3.298369 4.173592 3.261489 3.332226 16 C 3.512252 1.489785 2.210816 2.741588 2.647525 17 H 4.173274 2.155032 2.493468 2.727311 2.212130 18 H 4.218101 2.114460 2.598855 3.812465 3.647946 19 C 2.963725 3.783208 4.464781 2.323449 3.354911 20 C 4.464445 2.847375 2.964164 1.489093 2.253445 21 O 5.605993 3.385695 3.117108 2.504702 2.931804 22 O 3.116602 4.852823 5.606371 3.531260 4.541844 23 O 4.117106 3.730304 4.117617 2.356597 3.349802 11 12 13 14 15 11 C 0.000000 12 H 1.093031 0.000000 13 C 2.741572 2.647289 0.000000 14 H 3.812464 3.647868 1.126639 0.000000 15 H 2.727584 2.212104 1.122229 1.800613 0.000000 16 C 3.104979 3.336800 1.522847 2.169271 2.178700 17 H 3.260795 3.331125 2.178674 2.900055 2.289970 18 H 4.205193 4.406910 2.169277 2.256589 2.899855 19 C 1.489105 2.253522 3.897227 4.849082 4.040324 20 C 2.323479 3.354975 4.319746 5.353262 4.641739 21 O 3.531284 4.541907 5.304965 6.294246 5.695697 22 O 2.504716 2.931895 4.623871 5.440433 4.719142 23 O 2.356619 3.349886 4.678201 5.656749 4.979849 16 17 18 19 20 16 C 0.000000 17 H 1.122231 0.000000 18 H 1.126635 1.800619 0.000000 19 C 4.319629 4.641199 5.353311 0.000000 20 C 3.897337 4.040245 4.849252 2.279216 0.000000 21 O 4.624065 4.719280 5.440673 3.407006 1.220174 22 O 5.304831 5.695098 6.294322 1.220179 3.407005 23 O 4.678239 4.979582 5.656942 1.409145 1.409156 21 22 23 21 O 0.000000 22 O 4.439620 0.000000 23 O 2.235275 2.235256 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556471 0.8559451 0.6498498 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 468.4173643867 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= -0.009315 0.000004 -0.007306 Rot= 1.000000 0.000000 0.000824 0.000004 Ang= 0.09 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) = -0.522433490678E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276154 -0.001940813 -0.000939758 2 1 -0.000409554 0.000145952 -0.000278301 3 6 0.000287063 0.001946763 -0.000952960 4 1 -0.000408244 -0.000146517 -0.000277656 5 6 0.006285259 -0.002250356 0.005902524 6 1 0.000230694 -0.000039192 0.000138276 7 6 0.006268577 0.002241872 0.005908531 8 1 0.000231845 0.000036643 0.000135716 9 6 -0.005577403 -0.001769540 -0.006379321 10 1 0.000394248 -0.000032071 0.000820438 11 6 -0.005590403 0.001780604 -0.006366301 12 1 0.000383804 0.000030393 0.000817041 13 6 -0.000176988 0.000000549 0.000144074 14 1 0.000111799 0.000075497 -0.000228319 15 1 -0.000210431 -0.000024893 0.000050673 16 6 -0.000179685 -0.000000562 0.000139987 17 1 -0.000208774 0.000028526 0.000050771 18 1 0.000112367 -0.000076116 -0.000227610 19 6 -0.000856146 -0.000020382 0.000134940 20 6 -0.000860000 0.000003617 0.000135131 21 8 0.000234992 0.000134112 0.000114293 22 8 0.000239904 -0.000129971 0.000110825 23 8 -0.000579079 0.000005885 0.001047008 ------------------------------------------------------------------- Cartesian Forces: Max 0.006379321 RMS 0.002166315 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 = 0.000008120 at pt 60 Maximum DWI gradient std dev = 0.088904112 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.25879 # 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 0.929995 -0.707569 1.419082 2 1 0 0.408277 -1.248677 2.223545 3 6 0 0.930161 0.708041 1.418888 4 1 0 0.408586 1.249487 2.223216 5 6 0 1.410827 -1.365456 0.312046 6 1 0 1.243933 -2.447415 0.185281 7 6 0 1.411117 1.365521 0.311670 8 1 0 1.244469 2.447486 0.184632 9 6 0 -0.219602 0.692416 -1.062573 10 1 0 0.252627 1.360815 -1.787243 11 6 0 -0.219567 -0.692439 -1.062533 12 1 0 0.252755 -1.360845 -1.787127 13 6 0 2.482783 -0.761571 -0.526768 14 1 0 3.463754 -1.126944 -0.108972 15 1 0 2.425341 -1.145929 -1.579403 16 6 0 2.482819 0.761174 -0.527138 17 1 0 2.425087 1.145021 -1.579945 18 1 0 3.463931 1.126701 -0.109814 19 6 0 -1.387849 -1.139565 -0.254309 20 6 0 -1.387861 1.139534 -0.254311 21 8 0 -1.866870 2.220093 0.046953 22 8 0 -1.866877 -2.220121 0.046934 23 8 0 -2.074630 -0.000018 0.210212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100976 0.000000 3 C 1.415610 2.179124 0.000000 4 H 2.179122 2.498164 1.100976 0.000000 5 C 1.374606 2.161613 2.399068 3.390426 0.000000 6 H 2.155896 2.507951 3.402520 4.303263 1.102070 7 C 2.399071 3.390426 1.374602 2.161606 2.730977 8 H 3.402519 4.303256 2.155887 2.507933 3.818696 9 C 3.072482 3.867899 2.734931 3.391365 2.963564 10 H 3.875250 4.787494 3.341323 4.015034 3.630564 11 C 2.734983 3.391444 3.072566 3.868048 2.236203 12 H 3.341436 4.015253 3.875267 4.787584 2.397431 13 C 2.490060 3.479234 2.890670 3.988617 1.489086 14 H 2.988437 3.845958 3.481468 4.518913 2.109183 15 H 3.379220 4.305987 3.829166 4.925975 2.157547 16 C 2.890716 3.988669 2.490097 3.479273 2.525064 17 H 3.829040 4.925835 3.379165 4.305952 3.303157 18 H 3.481796 4.519293 2.988679 3.846199 3.256386 19 C 2.891238 3.062308 3.403880 3.882380 2.864327 20 C 3.403600 3.881937 2.891194 3.062262 3.798472 21 O 4.275090 4.684678 3.462930 3.294828 4.865155 22 O 3.463104 3.295096 4.275488 4.685308 3.397657 23 O 3.315082 3.431834 3.315269 3.432172 3.744756 6 7 8 9 10 6 H 0.000000 7 C 3.818692 0.000000 8 H 4.894902 1.102071 0.000000 9 C 3.682067 2.236260 2.603708 0.000000 10 H 4.401836 2.397406 2.460263 1.093117 0.000000 11 C 2.603615 2.963572 3.682112 1.384855 2.228009 12 H 2.460378 3.630402 4.401671 2.227999 2.721660 13 C 2.209939 2.525068 3.512487 3.115133 3.326698 14 H 2.599583 3.256169 4.217580 4.217409 4.395097 15 H 2.490723 3.303360 4.173597 3.262261 3.323800 16 C 3.512466 1.489087 2.209927 2.755812 2.630816 17 H 4.173337 2.157536 2.490784 2.732564 2.192971 18 H 4.217793 2.109201 2.599459 3.829461 3.630572 19 C 2.971529 3.798683 4.470872 2.318242 3.360498 20 C 4.470547 2.864556 2.971964 1.489305 2.256113 21 O 5.610870 3.397876 3.122673 2.505661 2.931706 22 O 3.122169 4.865404 5.611237 3.525250 4.547483 23 O 4.123498 3.745053 4.123996 2.353842 3.355267 11 12 13 14 15 11 C 0.000000 12 H 1.093111 0.000000 13 C 2.755815 2.630714 0.000000 14 H 3.829481 3.630623 1.127100 0.000000 15 H 2.732827 2.193050 1.122083 1.800230 0.000000 16 C 3.114888 3.326217 1.522745 2.168429 2.178900 17 H 3.261620 3.322847 2.178899 2.899036 2.290949 18 H 4.217238 4.394645 2.168426 2.253645 2.898828 19 C 1.489305 2.256120 3.898577 4.853795 4.036871 20 C 2.318245 3.360512 4.320916 5.356885 4.638935 21 O 3.525253 4.547502 5.304616 6.296230 5.691942 22 O 2.505665 2.931719 4.623423 5.443800 4.714021 23 O 2.353845 3.355284 4.679008 5.660877 4.976502 16 17 18 19 20 16 C 0.000000 17 H 1.122085 0.000000 18 H 1.127098 1.800227 0.000000 19 C 4.320799 4.638439 5.356921 0.000000 20 C 3.898686 4.036819 4.853960 2.279099 0.000000 21 O 4.623615 4.714178 5.444035 3.406981 1.219761 22 O 5.304481 5.691385 6.296292 1.219761 3.406976 23 O 4.679042 4.976266 5.661057 1.409261 1.409259 21 22 23 21 O 0.000000 22 O 4.440214 0.000000 23 O 2.235779 2.235772 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2531402 0.8535326 0.6485972 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 468.1697845945 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000121 0.000000 0.000113 Rot= 1.000000 0.000000 0.000043 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) = -0.540798193261E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207591 -0.002277516 -0.000963858 2 1 -0.000636923 0.000237500 -0.000452786 3 6 0.000209410 0.002275618 -0.000963667 4 1 -0.000636342 -0.000237157 -0.000452126 5 6 0.010355294 -0.003847075 0.008981586 6 1 0.000520833 -0.000134350 0.000326492 7 6 0.010352317 0.003846054 0.008974328 8 1 0.000520539 0.000134104 0.000326221 9 6 -0.008884509 -0.001736864 -0.010485186 10 1 0.000449725 -0.000151354 0.001288076 11 6 -0.008889878 0.001741103 -0.010483864 12 1 0.000450193 0.000148897 0.001284530 13 6 -0.000043332 -0.000040134 0.000409530 14 1 0.000221114 0.000135431 -0.000442159 15 1 -0.000392054 -0.000036010 0.000100109 16 6 -0.000043555 0.000040773 0.000411227 17 1 -0.000391200 0.000036534 0.000100295 18 1 0.000220773 -0.000135618 -0.000441080 19 6 -0.001698895 0.000043223 -0.000043256 20 6 -0.001698715 -0.000042404 -0.000045848 21 8 0.000413164 0.000272645 0.000287731 22 8 0.000414460 -0.000274256 0.000287397 23 8 -0.001020010 0.000000857 0.001996310 ------------------------------------------------------------------- Cartesian Forces: Max 0.010485186 RMS 0.003447156 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 = 0.000031283 at pt 71 Maximum DWI gradient std dev = 0.072456125 at pt 27 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 0.51741 # 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 0.930438 -0.711101 1.417231 2 1 0 0.396616 -1.246074 2.217844 3 6 0 0.930606 0.711571 1.417036 4 1 0 0.396935 1.246887 2.217521 5 6 0 1.424377 -1.370174 0.324538 6 1 0 1.253286 -2.450418 0.191206 7 6 0 1.424664 1.370238 0.324154 8 1 0 1.253818 2.450488 0.190553 9 6 0 -0.231790 0.688605 -1.075778 10 1 0 0.263971 1.365825 -1.775156 11 6 0 -0.231759 -0.688626 -1.075740 12 1 0 0.264091 -1.365857 -1.775049 13 6 0 2.482961 -0.761561 -0.526248 14 1 0 3.468357 -1.125187 -0.116414 15 1 0 2.418815 -1.146238 -1.578329 16 6 0 2.482998 0.761164 -0.526615 17 1 0 2.418573 1.145336 -1.578865 18 1 0 3.468528 1.124938 -0.117242 19 6 0 -1.390206 -1.139420 -0.254705 20 6 0 -1.390218 1.139390 -0.254710 21 8 0 -1.866520 2.220469 0.047363 22 8 0 -1.866525 -2.220497 0.047343 23 8 0 -2.075623 -0.000017 0.212355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100974 0.000000 3 C 1.422672 2.181470 0.000000 4 H 2.181469 2.492961 1.100974 0.000000 5 C 1.368331 2.157846 2.402296 3.389400 0.000000 6 H 2.152345 2.508304 3.406605 4.302250 1.101806 7 C 2.402301 3.389400 1.368330 2.157841 2.740412 8 H 3.406605 4.302240 2.152338 2.508287 3.826813 9 C 3.086268 3.871153 2.750603 3.398940 2.990376 10 H 3.866412 4.773224 3.326040 3.996661 3.638812 11 C 2.750656 3.399014 3.086353 3.871309 2.273339 12 H 3.326165 3.996887 3.866440 4.773331 2.398863 13 C 2.487968 3.481038 2.890723 3.989190 1.488236 14 H 2.994088 3.859918 3.487883 4.528534 2.105306 15 H 3.373127 4.302346 3.826020 4.921740 2.158693 16 C 2.890769 3.989241 2.488003 3.481072 2.527399 17 H 3.825898 4.921601 3.373073 4.302311 3.307440 18 H 3.488201 4.528904 2.994316 3.860139 3.255658 19 C 2.892095 3.052476 3.406912 3.873014 2.882819 20 C 3.406633 3.872562 2.892056 3.052442 3.815152 21 O 4.277104 4.674365 3.460735 3.283394 4.878477 22 O 3.460906 3.283654 4.277502 4.675006 3.410267 23 O 3.315686 3.418569 3.315875 3.418919 3.760307 6 7 8 9 10 6 H 0.000000 7 C 3.826808 0.000000 8 H 4.900906 1.101806 0.000000 9 C 3.696507 2.273384 2.629612 0.000000 10 H 4.405569 2.398819 2.453631 1.092491 0.000000 11 C 2.629528 2.990378 3.696549 1.377232 2.226141 12 H 2.453759 3.638653 4.405410 2.226139 2.731682 13 C 2.208863 2.527399 3.513098 3.126475 3.318051 14 H 2.599501 3.255446 4.217091 4.230994 4.384593 15 H 2.488091 3.307632 4.174038 3.262654 3.315502 16 C 3.513078 1.488237 2.208851 2.770725 2.616974 17 H 4.173786 2.158685 2.488155 2.736078 2.174731 18 H 4.217299 2.105323 2.599376 3.847276 3.616060 19 C 2.984226 3.815357 4.480687 2.314684 3.365163 20 C 4.480366 2.883042 2.984655 1.489737 2.258179 21 O 5.618813 3.410483 3.132079 2.506071 2.931037 22 O 3.131578 4.878722 5.619177 3.520886 4.552167 23 O 4.133587 3.760599 4.134081 2.352276 3.359974 11 12 13 14 15 11 C 0.000000 12 H 1.092493 0.000000 13 C 2.770734 2.616880 0.000000 14 H 3.847304 3.616118 1.127471 0.000000 15 H 2.736338 2.174802 1.122036 1.799771 0.000000 16 C 3.126233 3.317582 1.522726 2.167376 2.179084 17 H 3.262026 3.314569 2.179084 2.897599 2.291574 18 H 4.230822 4.384153 2.167374 2.250125 2.897398 19 C 1.489736 2.258189 3.901017 4.860551 4.032451 20 C 2.314684 3.365180 4.323063 5.362200 4.635169 21 O 3.520886 4.552188 5.304670 6.299297 5.686974 22 O 2.506074 2.931050 4.623368 5.448623 4.707545 23 O 2.352277 3.359993 4.680403 5.666552 4.971955 16 17 18 19 20 16 C 0.000000 17 H 1.122038 0.000000 18 H 1.127469 1.799768 0.000000 19 C 4.322946 4.634685 5.362230 0.000000 20 C 3.901126 4.032408 4.860712 2.278810 0.000000 21 O 4.623561 4.707711 5.448854 3.406900 1.219361 22 O 5.304534 5.686427 6.299351 1.219361 3.406897 23 O 4.680437 4.971730 5.666724 1.409319 1.409318 21 22 23 21 O 0.000000 22 O 4.440966 0.000000 23 O 2.236404 2.236400 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2501440 0.8507595 0.6471551 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 467.8614368349 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000147 0.000000 0.000116 Rot= 1.000000 0.000000 0.000031 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) = -0.564992161910E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126745 -0.002135912 -0.001006508 2 1 -0.000705377 0.000233554 -0.000479143 3 6 0.000129075 0.002135603 -0.001008156 4 1 -0.000704886 -0.000233394 -0.000478734 5 6 0.012093419 -0.004286395 0.010372077 6 1 0.000772839 -0.000287877 0.000506308 7 6 0.012090396 0.004284485 0.010367364 8 1 0.000772757 0.000287828 0.000506061 9 6 -0.010392906 -0.001892495 -0.012044568 10 1 0.000405231 -0.000068425 0.001155915 11 6 -0.010394048 0.001892155 -0.012047359 12 1 0.000403428 0.000069813 0.001156384 13 6 0.000360540 -0.000062178 0.000636641 14 1 0.000299234 0.000153273 -0.000592143 15 1 -0.000496731 -0.000015589 0.000129937 16 6 0.000360599 0.000062601 0.000638515 17 1 -0.000496132 0.000016022 0.000130252 18 1 0.000298925 -0.000153620 -0.000591257 19 6 -0.002340006 0.000173482 -0.000557391 20 6 -0.002340179 -0.000173071 -0.000559256 21 8 0.000472831 0.000445426 0.000529460 22 8 0.000474239 -0.000446008 0.000529300 23 8 -0.001189992 0.000000722 0.002706301 ------------------------------------------------------------------- Cartesian Forces: Max 0.012093419 RMS 0.003991999 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 = 0.000027529 at pt 35 Maximum DWI gradient std dev = 0.048666347 at pt 28 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 0.77610 # 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 0.930704 -0.713948 1.415786 2 1 0 0.386078 -1.243714 2.212539 3 6 0 0.930874 0.714416 1.415590 4 1 0 0.386405 1.244529 2.212220 5 6 0 1.438160 -1.374893 0.336742 6 1 0 1.265152 -2.454140 0.199110 7 6 0 1.438444 1.374955 0.336353 8 1 0 1.265684 2.454209 0.198454 9 6 0 -0.244053 0.685571 -1.089211 10 1 0 0.272086 1.369943 -1.765481 11 6 0 -0.244023 -0.685592 -1.089175 12 1 0 0.272192 -1.369968 -1.765381 13 6 0 2.483616 -0.761575 -0.525458 14 1 0 3.473729 -1.123479 -0.124775 15 1 0 2.411673 -1.146328 -1.577012 16 6 0 2.483652 0.761178 -0.525823 17 1 0 2.411439 1.145431 -1.577543 18 1 0 3.473894 1.123225 -0.125592 19 6 0 -1.393105 -1.139200 -0.255643 20 6 0 -1.393118 1.139172 -0.255649 21 8 0 -1.866135 2.220906 0.047917 22 8 0 -1.866140 -2.220935 0.047897 23 8 0 -2.076639 -0.000016 0.214856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100947 0.000000 3 C 1.428364 2.183164 0.000000 4 H 2.183163 2.488243 1.100948 0.000000 5 C 1.363340 2.154692 2.405507 3.388949 0.000000 6 H 2.149518 2.508346 3.410472 4.301740 1.101658 7 C 2.405512 3.388949 1.363338 2.154687 2.749848 8 H 3.410472 4.301729 2.149510 2.508328 3.835478 9 C 3.100599 3.875662 2.766824 3.407251 3.018061 10 H 3.859643 4.761181 3.314051 3.981320 3.648726 11 C 2.766879 3.407322 3.100686 3.875825 2.310436 12 H 3.314186 3.981553 3.859676 4.761298 2.403837 13 C 2.486409 3.482636 2.890886 3.989690 1.487456 14 H 3.001336 3.874414 3.495239 4.538786 2.102320 15 H 3.367055 4.298048 3.822408 4.916929 2.159265 16 C 2.890932 3.989741 2.486441 3.482665 2.529797 17 H 3.822287 4.916790 3.367000 4.298010 3.311162 18 H 3.495549 4.539148 3.001552 3.874619 3.255543 19 C 2.893891 3.044394 3.410248 3.865122 2.902160 20 C 3.409970 3.864665 2.893855 3.044369 3.832438 21 O 4.278638 4.664938 3.458801 3.272837 4.891989 22 O 3.458969 3.273091 4.279037 4.665586 3.423100 23 O 3.316028 3.406244 3.316219 3.406603 3.776102 6 7 8 9 10 6 H 0.000000 7 C 3.835471 0.000000 8 H 4.908349 1.101658 0.000000 9 C 3.714197 2.310472 2.658094 0.000000 10 H 4.412416 2.403773 2.453551 1.091836 0.000000 11 C 2.658016 3.018059 3.714236 1.371163 2.224631 12 H 2.453696 3.648566 4.412256 2.224625 2.739912 13 C 2.207811 2.529795 3.514067 3.138825 3.312384 14 H 2.598725 3.255333 4.216609 4.245551 4.377167 15 H 2.485858 3.311345 4.174858 3.262926 3.308319 16 C 3.514049 1.487457 2.207799 2.786305 2.607369 17 H 4.174611 2.159258 2.485924 2.738901 2.159296 18 H 4.216813 2.102336 2.598599 3.865648 3.605784 19 C 3.000366 3.832637 4.493100 2.311914 3.368720 20 C 4.492782 2.902379 3.000793 1.490278 2.259591 21 O 5.628843 3.423313 3.144103 2.506285 2.929939 22 O 3.143603 4.892229 5.629206 3.517380 4.555739 23 O 4.146147 3.776389 4.146638 2.351380 3.363782 11 12 13 14 15 11 C 0.000000 12 H 1.091835 0.000000 13 C 2.786317 2.607287 0.000000 14 H 3.865681 3.605855 1.127762 0.000000 15 H 2.739158 2.159370 1.122041 1.799299 0.000000 16 C 3.138585 3.311925 1.522753 2.166339 2.179165 17 H 3.262304 3.307400 2.179166 2.896023 2.291759 18 H 4.245376 4.376736 2.166336 2.246704 2.895825 19 C 1.490277 2.259597 3.904403 4.868619 4.027705 20 C 2.311914 3.368728 4.326048 5.368697 4.630976 21 O 3.517379 4.555751 5.305119 6.303085 5.681400 22 O 2.506287 2.929947 4.623726 5.454212 4.700510 23 O 2.351380 3.363794 4.682302 5.673103 4.966866 16 17 18 19 20 16 C 0.000000 17 H 1.122043 0.000000 18 H 1.127760 1.799295 0.000000 19 C 4.325931 4.630498 5.368721 0.000000 20 C 3.904512 4.027666 4.868775 2.278372 0.000000 21 O 4.623920 4.700681 5.454441 3.406791 1.219036 22 O 5.304983 5.680859 6.303132 1.219036 3.406789 23 O 4.682336 4.966647 5.673270 1.409371 1.409371 21 22 23 21 O 0.000000 22 O 4.441842 0.000000 23 O 2.237114 2.237111 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469043 0.8477068 0.6455950 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 467.5115791160 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000157 0.000000 0.000105 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.591067252964E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010175 -0.001594450 -0.000725046 2 1 -0.000712591 0.000205678 -0.000449021 3 6 -0.000008964 0.001593788 -0.000725438 4 1 -0.000712191 -0.000205526 -0.000448682 5 6 0.012433585 -0.004259891 0.010261678 6 1 0.001019612 -0.000373009 0.000691043 7 6 0.012432186 0.004259052 0.010256855 8 1 0.001019602 0.000372929 0.000690822 9 6 -0.010682399 -0.001290527 -0.012224402 10 1 0.000306303 0.000026449 0.000871709 11 6 -0.010684170 0.001291563 -0.012225978 12 1 0.000306376 -0.000026822 0.000870960 13 6 0.000865660 -0.000084991 0.000880726 14 1 0.000369234 0.000157174 -0.000707617 15 1 -0.000577798 0.000004823 0.000161016 16 6 0.000865675 0.000085069 0.000882665 17 1 -0.000577304 -0.000004438 0.000161362 18 1 0.000368900 -0.000157585 -0.000706853 19 6 -0.002912686 0.000249802 -0.001112582 20 6 -0.002913092 -0.000249248 -0.001113790 21 8 0.000505618 0.000534106 0.000749076 22 8 0.000506950 -0.000534403 0.000749211 23 8 -0.001208332 0.000000454 0.003212286 ------------------------------------------------------------------- Cartesian Forces: Max 0.012433585 RMS 0.004060730 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 = 0.000018686 at pt 35 Maximum DWI gradient std dev = 0.037755560 at pt 38 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 1.03480 # 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 0.930698 -0.716037 1.414787 2 1 0 0.375134 -1.241414 2.206979 3 6 0 0.930869 0.716505 1.414590 4 1 0 0.375466 1.242231 2.206664 5 6 0 1.452035 -1.379486 0.348410 6 1 0 1.280923 -2.458770 0.209904 7 6 0 1.452317 1.379548 0.348016 8 1 0 1.281455 2.458838 0.209245 9 6 0 -0.256178 0.683565 -1.102593 10 1 0 0.278167 1.373933 -1.757471 11 6 0 -0.256150 -0.683585 -1.102560 12 1 0 0.278271 -1.373957 -1.757373 13 6 0 2.484862 -0.761600 -0.524426 14 1 0 3.480348 -1.121812 -0.135043 15 1 0 2.403099 -1.146151 -1.575455 16 6 0 2.484898 0.761203 -0.524788 17 1 0 2.402872 1.145259 -1.575979 18 1 0 3.480507 1.121552 -0.135851 19 6 0 -1.396666 -1.138916 -0.257246 20 6 0 -1.396679 1.138888 -0.257254 21 8 0 -1.865741 2.221399 0.048668 22 8 0 -1.865744 -2.221429 0.048649 23 8 0 -2.077644 -0.000016 0.217756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101018 0.000000 3 C 1.432543 2.184072 0.000000 4 H 2.184071 2.483645 1.101019 0.000000 5 C 1.359822 2.152454 2.408638 3.389028 0.000000 6 H 2.147445 2.508131 3.414115 4.301665 1.101506 7 C 2.408643 3.389028 1.359821 2.152449 2.759034 8 H 3.414117 4.301653 2.147438 2.508113 3.844632 9 C 3.115247 3.880382 2.783232 3.415007 3.046240 10 H 3.854477 4.750401 3.304573 3.967516 3.659784 11 C 2.783288 3.415075 3.115334 3.880550 2.346803 12 H 3.304712 3.967750 3.854513 4.750525 2.410825 13 C 2.485568 3.484501 2.891275 3.990456 1.486727 14 H 3.011203 3.891238 3.504372 4.551109 2.100995 15 H 3.360731 4.292846 3.818026 4.911221 2.158756 16 C 2.891319 3.990506 2.485597 3.484526 2.532160 17 H 3.817905 4.911080 3.360674 4.292805 3.313866 18 H 3.504674 4.551462 3.011409 3.891429 3.256440 19 C 2.896747 3.036805 3.413949 3.857612 2.922292 20 C 3.413671 3.857149 2.896714 3.036787 3.850222 21 O 4.279589 4.655202 3.457091 3.261707 4.905493 22 O 3.457257 3.261955 4.279988 4.655856 3.436041 23 O 3.315975 3.393257 3.316168 3.393624 3.791918 6 7 8 9 10 6 H 0.000000 7 C 3.844624 0.000000 8 H 4.917608 1.101507 0.000000 9 C 3.736254 2.346831 2.690136 0.000000 10 H 4.423313 2.410754 2.459995 1.091328 0.000000 11 C 2.690062 3.046235 3.736292 1.367149 2.224361 12 H 2.460144 3.659623 4.423153 2.224358 2.747890 13 C 2.206602 2.532156 3.515349 3.152154 3.309139 14 H 2.596905 3.256234 4.216008 4.261123 4.372068 15 H 2.483899 3.314043 4.176025 3.262394 3.301407 16 C 3.515331 1.486728 2.206591 2.802389 2.600886 17 H 4.175784 2.158750 2.483967 2.740037 2.144668 18 H 4.216209 2.101010 2.596778 3.884487 3.598379 19 C 3.021544 3.850417 4.509299 2.310143 3.371965 20 C 4.508984 2.922508 3.021968 1.490859 2.260754 21 O 5.641939 3.436253 3.160222 2.506198 2.928597 22 O 3.159723 4.905730 5.642300 3.514975 4.559062 23 O 4.162392 3.792202 4.162881 2.351243 3.367359 11 12 13 14 15 11 C 0.000000 12 H 1.091329 0.000000 13 C 2.802404 2.600805 0.000000 14 H 3.884527 3.598449 1.127992 0.000000 15 H 2.740292 2.144735 1.122153 1.798845 0.000000 16 C 3.151916 3.308682 1.522803 2.165311 2.179126 17 H 3.261778 3.300498 2.179128 2.894282 2.291410 18 H 4.260945 4.371638 2.165308 2.243364 2.894088 19 C 1.490859 2.260761 3.908966 4.878575 4.021933 20 C 2.310142 3.371973 4.330080 5.376904 4.625729 21 O 3.514974 4.559074 5.306078 6.308049 5.674607 22 O 2.506200 2.928604 4.624639 5.461099 4.692223 23 O 2.351243 3.367370 4.684795 5.681036 4.960473 16 17 18 19 20 16 C 0.000000 17 H 1.122154 0.000000 18 H 1.127990 1.798841 0.000000 19 C 4.329962 4.625257 5.376920 0.000000 20 C 3.909075 4.021899 4.878728 2.277804 0.000000 21 O 4.624833 4.692399 5.461326 3.406660 1.218785 22 O 5.305941 5.674072 6.308087 1.218786 3.406659 23 O 4.684829 4.960259 5.681197 1.409415 1.409415 21 22 23 21 O 0.000000 22 O 4.442828 0.000000 23 O 2.237896 2.237895 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434885 0.8443970 0.6439093 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 467.1221406565 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000187 0.000000 0.000097 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.616793505100E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111837 -0.001338537 -0.000714906 2 1 -0.000582990 0.000167142 -0.000408822 3 6 -0.000110613 0.001338345 -0.000715571 4 1 -0.000582769 -0.000167010 -0.000408492 5 6 0.011913307 -0.003680457 0.009859584 6 1 0.001146417 -0.000427765 0.000799639 7 6 0.011912207 0.003679782 0.009856131 8 1 0.001146461 0.000427644 0.000799402 9 6 -0.010227132 -0.001238778 -0.011516640 10 1 0.000084171 0.000028101 0.000539039 11 6 -0.010227265 0.001238462 -0.011518537 12 1 0.000083393 -0.000027300 0.000539176 13 6 0.001358453 -0.000092220 0.001001681 14 1 0.000350049 0.000126442 -0.000743109 15 1 -0.000575673 0.000042758 0.000185124 16 6 0.001358428 0.000091996 0.001003613 17 1 -0.000575321 -0.000042421 0.000185419 18 1 0.000349827 -0.000126890 -0.000742470 19 6 -0.003282383 0.000276716 -0.001648537 20 6 -0.003282892 -0.000276279 -0.001649316 21 8 0.000474626 0.000555377 0.000928924 22 8 0.000475930 -0.000555422 0.000929211 23 8 -0.001094393 0.000000315 0.003439456 ------------------------------------------------------------------- Cartesian Forces: Max 0.011913307 RMS 0.003890170 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 = 0.000011670 at pt 46 Maximum DWI gradient std dev = 0.027397424 at pt 29 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.29353 # 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 0.930739 -0.717896 1.413863 2 1 0 0.367815 -1.239847 2.202921 3 6 0 0.930911 0.718364 1.413666 4 1 0 0.368150 1.240666 2.202609 5 6 0 1.465959 -1.383711 0.360050 6 1 0 1.297315 -2.463382 0.221387 7 6 0 1.466241 1.383771 0.359652 8 1 0 1.297847 2.463449 0.220726 9 6 0 -0.268524 0.681628 -1.116096 10 1 0 0.279249 1.376128 -1.754001 11 6 0 -0.268495 -0.681648 -1.116063 12 1 0 0.279348 -1.376148 -1.753907 13 6 0 2.486662 -0.761626 -0.523089 14 1 0 3.486745 -1.120728 -0.144376 15 1 0 2.395432 -1.145700 -1.573583 16 6 0 2.486698 0.761229 -0.523450 17 1 0 2.395207 1.144811 -1.574102 18 1 0 3.486900 1.120461 -0.145178 19 6 0 -1.400727 -1.138612 -0.259406 20 6 0 -1.400741 1.138585 -0.259415 21 8 0 -1.865351 2.221917 0.049561 22 8 0 -1.865353 -2.221946 0.049542 23 8 0 -2.078617 -0.000016 0.220921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100877 0.000000 3 C 1.436261 2.185085 0.000000 4 H 2.185084 2.480513 1.100878 0.000000 5 C 1.356573 2.150068 2.411452 3.389330 0.000000 6 H 2.145483 2.507486 3.417498 4.302158 1.101526 7 C 2.411458 3.389330 1.356572 2.150064 2.767482 8 H 3.417499 4.302146 2.145476 2.507468 3.853351 9 C 3.130110 3.887527 2.799944 3.425154 3.074582 10 H 3.852888 4.744303 3.300217 3.959927 3.673446 11 C 2.800000 3.425221 3.130198 3.887698 2.383303 12 H 3.300359 3.960164 3.852925 4.744431 2.424235 13 C 2.484872 3.485591 2.891669 3.990827 1.486189 14 H 3.020521 3.905345 3.513124 4.561815 2.099329 15 H 3.354575 4.287433 3.813556 4.905531 2.158588 16 C 2.891712 3.990873 2.484899 3.485614 2.534412 17 H 3.813434 4.905387 3.354515 4.287388 3.316303 18 H 3.513420 4.562161 3.020720 3.905529 3.257351 19 C 2.900442 3.033323 3.418197 3.853753 2.943074 20 C 3.417920 3.853288 2.900411 3.033308 3.868291 21 O 4.280414 4.648419 3.455508 3.253766 4.918798 22 O 3.455672 3.254013 4.280812 4.649077 3.449158 23 O 3.315824 3.383864 3.316018 3.384235 3.807622 6 7 8 9 10 6 H 0.000000 7 C 3.853342 0.000000 8 H 4.926831 1.101527 0.000000 9 C 3.759228 2.383326 2.723141 0.000000 10 H 4.436266 2.424157 2.473733 1.090555 0.000000 11 C 2.723070 3.074573 3.759264 1.363275 2.222933 12 H 2.473888 3.673282 4.436104 2.222928 2.752276 13 C 2.205621 2.534408 3.516767 3.166336 3.310258 14 H 2.594245 3.257146 4.215554 4.277238 4.371866 15 H 2.482753 3.316477 4.177343 3.262680 3.297029 16 C 3.516750 1.486190 2.205610 2.819363 2.600998 17 H 4.177105 2.158584 2.482823 2.742220 2.136154 18 H 4.215754 2.099345 2.594119 3.903647 3.597597 19 C 3.043946 3.868482 4.526331 2.308479 3.373433 20 C 4.526018 2.943288 3.044368 1.491518 2.261101 21 O 5.655440 3.449369 3.177020 2.506213 2.927030 22 O 3.176521 4.919033 5.655799 3.512737 4.560507 23 O 4.179126 3.807904 4.179614 2.351317 3.369514 11 12 13 14 15 11 C 0.000000 12 H 1.090554 0.000000 13 C 2.819380 2.600919 0.000000 14 H 3.903690 3.597669 1.128071 0.000000 15 H 2.742476 2.136219 1.122217 1.798393 0.000000 16 C 3.166097 3.309803 1.522855 2.164614 2.178873 17 H 3.262064 3.296122 2.178874 2.892790 2.290511 18 H 4.277055 4.371435 2.164612 2.241189 2.892599 19 C 1.491518 2.261108 3.914516 4.888858 4.017204 20 C 2.308478 3.373438 4.335000 5.385651 4.621246 21 O 3.512736 4.560516 5.307492 6.313146 5.668307 22 O 2.506214 2.927038 4.626065 5.467653 4.684776 23 O 2.351317 3.369524 4.687790 5.688822 4.954791 16 17 18 19 20 16 C 0.000000 17 H 1.122219 0.000000 18 H 1.128069 1.798390 0.000000 19 C 4.334880 4.620775 5.385662 0.000000 20 C 3.914625 4.017171 4.889009 2.277197 0.000000 21 O 4.626260 4.684954 5.467880 3.406537 1.218580 22 O 5.307354 5.667773 6.313177 1.218581 3.406536 23 O 4.687823 4.954578 5.688978 1.409487 1.409486 21 22 23 21 O 0.000000 22 O 4.443864 0.000000 23 O 2.238712 2.238711 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399881 0.8408230 0.6421420 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 466.7033313546 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000172 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000019 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) = -0.640995069658E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132069 -0.000500668 -0.000227107 2 1 -0.000627976 0.000116684 -0.000308750 3 6 -0.000131645 0.000500646 -0.000227001 4 1 -0.000627599 -0.000116632 -0.000308643 5 6 0.010954421 -0.003261251 0.008378998 6 1 0.001329796 -0.000403941 0.000928743 7 6 0.010954027 0.003260820 0.008376082 8 1 0.001329847 0.000403820 0.000928460 9 6 -0.009653737 -0.000269338 -0.010435438 10 1 0.000163017 0.000249118 0.000208607 11 6 -0.009654237 0.000269922 -0.010436382 12 1 0.000162815 -0.000249146 0.000208212 13 6 0.001751721 -0.000102041 0.001214118 14 1 0.000437760 0.000123079 -0.000788402 15 1 -0.000629909 0.000039183 0.000214944 16 6 0.001751642 0.000101673 0.001215639 17 1 -0.000629588 -0.000038830 0.000215399 18 1 0.000437361 -0.000123599 -0.000787870 19 6 -0.003549814 0.000266674 -0.001967417 20 6 -0.003550480 -0.000266356 -0.001967872 21 8 0.000433930 0.000511444 0.001036083 22 8 0.000435181 -0.000511426 0.001036498 23 8 -0.000954463 0.000000164 0.003493096 ------------------------------------------------------------------- Cartesian Forces: Max 0.010954421 RMS 0.003559821 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 = 0.000006379 at pt 34 Maximum DWI gradient std dev = 0.031891671 at pt 59 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25864 NET REACTION COORDINATE UP TO THIS POINT = 1.55217 # 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 0.930166 -0.718488 1.413587 2 1 0 0.353910 -1.237395 2.195805 3 6 0 0.930339 0.718956 1.413390 4 1 0 0.354254 1.238217 2.195499 5 6 0 1.479406 -1.387467 0.370200 6 1 0 1.323202 -2.469920 0.239481 7 6 0 1.479687 1.387527 0.369799 8 1 0 1.323735 2.469985 0.238814 9 6 0 -0.279872 0.681533 -1.128445 10 1 0 0.283618 1.381077 -1.747630 11 6 0 -0.279845 -0.681553 -1.128413 12 1 0 0.283704 -1.381094 -1.747544 13 6 0 2.489182 -0.761638 -0.521686 14 1 0 3.496291 -1.119322 -0.159868 15 1 0 2.382768 -1.144922 -1.571494 16 6 0 2.489218 0.761241 -0.522044 17 1 0 2.382553 1.144042 -1.572003 18 1 0 3.496437 1.119043 -0.160656 19 6 0 -1.405568 -1.138257 -0.262383 20 6 0 -1.405582 1.138230 -0.262393 21 8 0 -1.865050 2.222434 0.050702 22 8 0 -1.865050 -2.222463 0.050684 23 8 0 -2.079489 -0.000016 0.224353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101454 0.000000 3 C 1.437444 2.184435 0.000000 4 H 2.184434 2.475613 1.101454 0.000000 5 C 1.355675 2.149906 2.413863 3.389970 0.000000 6 H 2.144882 2.507159 3.420721 4.302923 1.101450 7 C 2.413870 3.389969 1.355674 2.149900 2.774994 8 H 3.420723 4.302911 2.144876 2.507142 3.862827 9 C 3.144229 3.890322 2.815482 3.429375 3.101896 10 H 3.849610 4.734134 3.293737 3.946348 3.685099 11 C 2.815539 3.429437 3.144318 3.890500 2.416427 12 H 3.293890 3.946591 3.849656 4.734274 2.431991 13 C 2.485493 3.488623 2.892520 3.992547 1.485520 14 H 3.036680 3.929083 3.526827 4.580189 2.102546 15 H 3.347030 4.279879 3.806984 4.897393 2.155242 16 C 2.892561 3.992592 2.485517 3.488641 2.536290 17 H 3.806862 4.897246 3.346968 4.279829 3.316077 18 H 3.527111 4.580523 3.036865 3.929247 3.260800 19 C 2.905295 3.024613 3.422560 3.845229 2.964008 20 C 3.422284 3.844756 2.905266 3.024608 3.886190 21 O 4.280153 4.636342 3.454210 3.239467 4.931414 22 O 3.454372 3.239705 4.280551 4.637009 3.461892 23 O 3.314891 3.367367 3.315086 3.367750 3.822568 6 7 8 9 10 6 H 0.000000 7 C 3.862819 0.000000 8 H 4.939905 1.101450 0.000000 9 C 3.791138 2.416446 2.763966 0.000000 10 H 4.456403 2.431899 2.492694 1.090996 0.000000 11 C 2.763902 3.101884 3.791170 1.363086 2.226064 12 H 2.492863 3.684940 4.456242 2.226058 2.762171 13 C 2.203885 2.536284 3.518525 3.180968 3.310390 14 H 2.589577 3.260602 4.214507 4.294255 4.369697 15 H 2.481517 3.316244 4.179273 3.259123 3.289092 16 C 3.518510 1.485521 2.203875 2.835831 2.598256 17 H 4.179045 2.155238 2.481589 2.738460 2.119566 18 H 4.214702 2.102557 2.589451 3.922823 3.592959 19 C 3.077561 3.886379 4.551890 2.308439 3.377329 20 C 4.551581 2.964219 3.077978 1.491925 2.262366 21 O 5.676158 3.462103 3.203906 2.505504 2.925517 22 O 3.203410 4.931646 5.676514 3.512311 4.564670 23 O 4.204636 3.822848 4.205121 2.352274 3.373486 11 12 13 14 15 11 C 0.000000 12 H 1.090994 0.000000 13 C 2.835849 2.598188 0.000000 14 H 3.922871 3.593042 1.128325 0.000000 15 H 2.738711 2.119631 1.122643 1.798132 0.000000 16 C 3.180730 3.309945 1.522879 2.163766 2.178563 17 H 3.258516 3.288205 2.178566 2.890908 2.288964 18 H 4.294066 4.369273 2.163763 2.238365 2.890720 19 C 1.491925 2.262368 3.921499 4.902967 4.008154 20 C 2.308438 3.377330 4.341189 5.397722 4.612822 21 O 3.512311 4.564674 5.309580 6.321047 5.658141 22 O 2.505504 2.925521 4.628278 5.477703 4.672955 23 O 2.352274 3.373491 4.691417 5.699982 4.944453 16 17 18 19 20 16 C 0.000000 17 H 1.122644 0.000000 18 H 1.128323 1.798127 0.000000 19 C 4.341068 4.612359 5.397722 0.000000 20 C 3.921608 4.008127 4.903112 2.276487 0.000000 21 O 4.628474 4.673139 5.477927 3.406375 1.218457 22 O 5.309441 5.657615 6.321066 1.218457 3.406374 23 O 4.691450 4.944248 5.700130 1.409495 1.409495 21 22 23 21 O 0.000000 22 O 4.444897 0.000000 23 O 2.239514 2.239513 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366313 0.8371782 0.6402754 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 466.2664973224 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000297 0.000000 0.000105 Rot= 1.000000 0.000000 -0.000011 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) = -0.662935814282E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207560 -0.001906169 -0.001346533 2 1 -0.000077383 0.000115176 -0.000374426 3 6 -0.000206244 0.001905869 -0.001347125 4 1 -0.000077770 -0.000115010 -0.000373847 5 6 0.010092482 -0.002067706 0.009273361 6 1 0.001022640 -0.000296253 0.000759358 7 6 0.010091966 0.002067998 0.009271366 8 1 0.001022737 0.000296100 0.000759272 9 6 -0.008462313 -0.002413409 -0.009299274 10 1 -0.000501333 -0.000252432 0.000095495 11 6 -0.008463350 0.002414496 -0.009300008 12 1 -0.000500308 0.000251756 0.000094696 13 6 0.002038330 -0.000055524 0.000842706 14 1 0.000055140 0.000015254 -0.000608430 15 1 -0.000365774 0.000141026 0.000220190 16 6 0.002038337 0.000054695 0.000845037 17 1 -0.000365629 -0.000140831 0.000220076 18 1 0.000055464 -0.000015583 -0.000607976 19 6 -0.003446270 0.000184942 -0.002255412 20 6 -0.003446672 -0.000184569 -0.002255811 21 8 0.000245317 0.000450950 0.001099281 22 8 0.000246485 -0.000450899 0.001099821 23 8 -0.000788293 0.000000124 0.003188182 ------------------------------------------------------------------- Cartesian Forces: Max 0.010092482 RMS 0.003375226 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 = 0.000012103 at pt 28 Maximum DWI gradient std dev = 0.087475226 at pt 29 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25796 NET REACTION COORDINATE UP TO THIS POINT = 1.81013 # 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 0.930809 -0.721015 1.412148 2 1 0 0.357534 -1.237858 2.196311 3 6 0 0.930982 0.721483 1.411950 4 1 0 0.357869 1.238678 2.196003 5 6 0 1.493373 -1.390781 0.382524 6 1 0 1.335731 -2.472738 0.248624 7 6 0 1.493655 1.390842 0.382120 8 1 0 1.336267 2.472803 0.247958 9 6 0 -0.293034 0.678139 -1.142291 10 1 0 0.273772 1.378257 -1.754217 11 6 0 -0.293006 -0.678158 -1.142261 12 1 0 0.273883 -1.378276 -1.754122 13 6 0 2.491718 -0.761611 -0.519925 14 1 0 3.500077 -1.119978 -0.163629 15 1 0 2.379977 -1.144046 -1.569107 16 6 0 2.491754 0.761213 -0.520282 17 1 0 2.379754 1.143161 -1.569616 18 1 0 3.500226 1.119697 -0.164425 19 6 0 -1.410011 -1.138040 -0.264975 20 6 0 -1.410026 1.138013 -0.264984 21 8 0 -1.864804 2.222918 0.051702 22 8 0 -1.864804 -2.222947 0.051684 23 8 0 -2.080458 -0.000016 0.227549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100310 0.000000 3 C 1.442497 2.187026 0.000000 4 H 2.187026 2.476536 1.100313 0.000000 5 C 1.350997 2.145540 2.416125 3.390004 0.000000 6 H 2.141562 2.505052 3.423477 4.303848 1.101549 7 C 2.416131 3.390003 1.350997 2.145538 2.781623 8 H 3.423479 4.303837 2.141555 2.505037 3.869118 9 C 3.159205 3.903914 2.832709 3.447039 3.129975 10 H 3.855451 4.738961 3.299681 3.953579 3.704141 11 C 2.832766 3.447105 3.159294 3.904088 2.454374 12 H 3.299820 3.953813 3.855487 4.739091 2.460197 13 C 2.484149 3.487047 2.892682 3.991332 1.485584 14 H 3.040293 3.931767 3.531809 4.583076 2.097254 15 H 3.341695 4.275213 3.803483 4.893091 2.157732 16 C 2.892721 3.991373 2.484172 3.487068 2.538287 17 H 3.803355 4.892937 3.341629 4.275164 3.319244 18 H 3.532097 4.583411 3.040485 3.931944 3.260232 19 C 2.909654 3.031849 3.427849 3.851051 2.985427 20 C 3.427574 3.850585 2.909627 3.031838 3.904331 21 O 4.281706 4.638438 3.452681 3.241455 4.944251 22 O 3.452841 3.241699 4.282103 4.639097 3.475530 23 O 3.315243 3.369285 3.315439 3.369660 3.838035 6 7 8 9 10 6 H 0.000000 7 C 3.869109 0.000000 8 H 4.945541 1.101550 0.000000 9 C 3.809927 2.454390 2.794321 0.000000 10 H 4.468701 2.460124 2.517067 1.088985 0.000000 11 C 2.794255 3.129961 3.809960 1.356297 2.219137 12 H 2.517212 3.703969 4.468534 2.219138 2.756533 13 C 2.203390 2.538281 3.519397 3.196101 3.319909 14 H 2.585402 3.260029 4.214209 4.310301 4.379520 15 H 2.481938 3.319414 4.180030 3.263053 3.291258 16 C 3.519381 1.485585 2.203381 2.854618 2.612046 17 H 4.179797 2.157728 2.482013 2.746388 2.127089 18 H 4.214409 2.097274 2.585281 3.942082 3.606147 19 C 3.095852 3.904517 4.565450 2.305608 3.374125 20 C 4.565140 2.985637 3.096272 1.492924 2.260688 21 O 5.686070 3.475741 3.216802 2.506476 2.923748 22 O 3.216303 4.944482 5.686426 3.508894 4.561081 23 O 4.217244 3.838314 4.217731 2.351858 3.371858 11 12 13 14 15 11 C 0.000000 12 H 1.088991 0.000000 13 C 2.854637 2.611955 0.000000 14 H 3.942132 3.606205 1.127901 0.000000 15 H 2.746650 2.127140 1.122285 1.797380 0.000000 16 C 3.195862 3.319446 1.522824 2.163977 2.177737 17 H 3.262434 3.290345 2.177738 2.890280 2.287207 18 H 4.310111 4.379074 2.163976 2.239676 2.890091 19 C 1.492924 2.260702 3.928128 4.911167 4.008092 20 C 2.305608 3.374136 4.347088 5.405360 4.612229 21 O 3.508894 4.561094 5.311634 6.324814 5.655230 22 O 2.506477 2.923763 4.630499 5.481318 4.670027 23 O 2.351859 3.371875 4.695054 5.705235 4.942899 16 17 18 19 20 16 C 0.000000 17 H 1.122288 0.000000 18 H 1.127901 1.797378 0.000000 19 C 4.346966 4.611754 5.405360 0.000000 20 C 3.928237 4.008057 4.911316 2.276053 0.000000 21 O 4.630696 4.670205 5.481547 3.406341 1.218249 22 O 5.311493 5.654694 6.324834 1.218249 3.406340 23 O 4.695087 4.942685 5.705386 1.409673 1.409672 21 22 23 21 O 0.000000 22 O 4.445865 0.000000 23 O 2.240282 2.240281 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331984 0.8332105 0.6384384 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 465.8282155851 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000109 0.000000 0.000008 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.682712177376E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254507 0.002070317 0.001276929 2 1 -0.000881277 -0.000018221 0.000001523 3 6 -0.000255560 -0.002069297 0.001278103 4 1 -0.000880220 0.000018052 0.000000893 5 6 0.009158065 -0.002789187 0.004512041 6 1 0.001538975 -0.000402359 0.001049981 7 6 0.009158413 0.002788192 0.004510518 8 1 0.001538958 0.000402242 0.001049495 9 6 -0.008480652 0.003098494 -0.008030857 10 1 0.000592991 0.000836048 -0.000391605 11 6 -0.008477622 -0.003100901 -0.008032487 12 1 0.000589323 -0.000832899 -0.000389783 13 6 0.002197268 -0.000125005 0.001631118 14 1 0.000684918 0.000140586 -0.000790915 15 1 -0.000735341 -0.000035900 0.000211794 16 6 0.002197096 0.000124695 0.001631409 17 1 -0.000735026 0.000036272 0.000212814 18 1 0.000683780 -0.000141256 -0.000790608 19 6 -0.003756019 0.000269489 -0.002153146 20 6 -0.003756915 -0.000269471 -0.002153162 21 8 0.000294057 0.000354957 0.001080261 22 8 0.000295307 -0.000354836 0.001080728 23 8 -0.000716015 -0.000000013 0.003204954 ------------------------------------------------------------------- Cartesian Forces: Max 0.009158413 RMS 0.002970376 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 = 0.000039852 at pt 26 Maximum DWI gradient std dev = 0.159198629 at pt 60 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25616 NET REACTION COORDINATE UP TO THIS POINT = 2.06629 # 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 0.928886 -0.718401 1.413521 2 1 0 0.334868 -1.234498 2.185666 3 6 0 0.929060 0.718871 1.413325 4 1 0 0.335219 1.235323 2.185365 5 6 0 1.504376 -1.393285 0.388103 6 1 0 1.385418 -2.484354 0.283585 7 6 0 1.504657 1.393344 0.387698 8 1 0 1.385953 2.484416 0.282907 9 6 0 -0.300962 0.682701 -1.150516 10 1 0 0.277785 1.387121 -1.749072 11 6 0 -0.300933 -0.682720 -1.150485 12 1 0 0.277849 -1.387122 -1.748999 13 6 0 2.495362 -0.761593 -0.518449 14 1 0 3.516131 -1.117978 -0.191730 15 1 0 2.357011 -1.142716 -1.566236 16 6 0 2.495398 0.761194 -0.518802 17 1 0 2.356803 1.141844 -1.566727 18 1 0 3.516263 1.117677 -0.192505 19 6 0 -1.415605 -1.137648 -0.268975 20 6 0 -1.415621 1.137621 -0.268986 21 8 0 -1.864845 2.223317 0.053010 22 8 0 -1.864843 -2.223346 0.052993 23 8 0 -2.080998 -0.000016 0.230638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102461 0.000000 3 C 1.437272 2.182939 0.000000 4 H 2.182938 2.469821 1.102458 0.000000 5 C 1.355780 2.150393 2.417285 3.392146 0.000000 6 H 2.145639 2.506732 3.427131 4.307630 1.102501 7 C 2.417291 3.392145 1.355779 2.150386 2.786629 8 H 3.427133 4.307621 2.145635 2.506715 3.880935 9 C 3.170158 3.900005 2.843860 3.440671 3.152191 10 H 3.854757 4.728457 3.297192 3.937783 3.715198 11 C 2.843916 3.440727 3.170246 3.900189 2.476145 12 H 3.297359 3.938037 3.854812 4.728607 2.464064 13 C 2.487614 3.493366 2.894274 3.995559 1.484225 14 H 3.070884 3.973162 3.555721 4.615929 2.111672 15 H 3.331447 4.263127 3.792404 4.880288 2.146908 16 C 2.894311 3.995600 2.487634 3.493378 2.538972 17 H 3.792274 4.880131 3.331377 4.263066 3.312835 18 H 3.555984 4.616243 3.071051 3.973304 3.269514 19 C 2.916025 3.016422 3.431363 3.836686 3.003896 20 C 3.431088 3.836206 2.915999 3.016426 3.919647 21 O 4.278975 4.619897 3.452495 3.219216 4.954164 22 O 3.452654 3.219448 4.279374 4.620571 3.486106 23 O 3.312808 3.344024 3.313005 3.344417 3.849792 6 7 8 9 10 6 H 0.000000 7 C 3.880928 0.000000 8 H 4.968771 1.102502 0.000000 9 C 3.864035 2.476161 2.854218 0.000000 10 H 4.510750 2.463948 2.561451 1.090608 0.000000 11 C 2.854159 3.152175 3.864059 1.365422 2.231023 12 H 2.561645 3.715040 4.510582 2.231003 2.774244 13 C 2.200714 2.538967 3.522717 3.210128 3.324012 14 H 2.575431 3.269328 4.211910 4.328038 4.380379 15 H 2.483108 3.313000 4.185496 3.251121 3.279738 16 C 3.522707 1.484226 2.200705 2.867901 2.612118 17 H 4.185279 2.146901 2.483183 2.729059 2.101363 18 H 4.212101 2.111679 2.575309 3.959570 3.603226 19 C 3.156687 3.919830 4.612228 2.309375 3.381230 20 C 4.611926 3.004106 3.157097 1.492150 2.262859 21 O 5.725342 3.486318 3.269360 2.503538 2.921915 22 O 3.268868 4.954393 5.725693 3.512730 4.568782 23 O 4.265065 3.850070 4.265546 2.354191 3.377463 11 12 13 14 15 11 C 0.000000 12 H 1.090592 0.000000 13 C 2.867919 2.612069 0.000000 14 H 3.959626 3.603331 1.129479 0.000000 15 H 2.729306 2.101440 1.123501 1.798176 0.000000 16 C 3.209888 3.323578 1.522787 2.163367 2.177416 17 H 3.250516 3.278863 2.177420 2.888157 2.284560 18 H 4.327834 4.379956 2.163361 2.235655 2.887972 19 C 1.492150 2.262851 3.936918 4.932380 3.989429 20 C 2.309375 3.381214 4.354887 5.423640 4.595165 21 O 3.512730 4.568769 5.314853 6.338695 5.637038 22 O 2.503538 2.921913 4.634076 5.498783 4.649055 23 O 2.354191 3.377453 4.699384 5.723294 4.922443 16 17 18 19 20 16 C 0.000000 17 H 1.123499 0.000000 18 H 1.129475 1.798171 0.000000 19 C 4.354763 4.594704 5.423620 0.000000 20 C 3.937027 3.989403 4.932517 2.275269 0.000000 21 O 4.634274 4.649242 5.499004 3.406108 1.218285 22 O 5.314709 5.636515 6.338691 1.218285 3.406108 23 O 4.699416 4.922240 5.723427 1.409457 1.409456 21 22 23 21 O 0.000000 22 O 4.446662 0.000000 23 O 2.240866 2.240865 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2303073 0.8297525 0.6365463 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 465.3601568149 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000679 0.000000 0.000186 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.696830885753E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211049 -0.005909661 -0.004180530 2 1 0.000768579 0.000163734 -0.000528300 3 6 0.000213527 0.005907931 -0.004182424 4 1 0.000767227 -0.000163310 -0.000526906 5 6 0.008733948 -0.000430032 0.012088488 6 1 -0.000031507 0.000746709 0.000131520 7 6 0.008733668 0.000432007 0.012087100 8 1 -0.000031640 -0.000746823 0.000131893 9 6 -0.007054719 -0.008750128 -0.007367800 10 1 -0.000641402 -0.000513201 0.000015542 11 6 -0.007061347 0.008757650 -0.007365797 12 1 -0.000634621 0.000506226 0.000010618 13 6 0.002435773 0.000029517 -0.000269980 14 1 -0.001233497 -0.000063767 -0.000206240 15 1 0.000223307 0.000318628 0.000128908 16 6 0.002435256 -0.000031485 -0.000266732 17 1 0.000223396 -0.000318419 0.000127538 18 1 -0.001231784 0.000064069 -0.000205592 19 6 -0.002800961 -0.000079267 -0.002112759 20 6 -0.002801218 0.000079707 -0.002113230 21 8 -0.000278538 0.000377348 0.001120529 22 8 -0.000277566 -0.000377445 0.001121207 23 8 -0.000666929 0.000000015 0.002362946 ------------------------------------------------------------------- Cartesian Forces: Max 0.012088488 RMS 0.003739423 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= -0.0251028503 Current lowest Hessian eigenvalue = 0.0001474934 Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000197611 at pt 27 Maximum DWI gradient std dev = 0.340876990 at pt 30 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25235 NET REACTION COORDINATE UP TO THIS POINT = 2.31864 # 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 0.929993 -0.722337 1.411016 2 1 0 0.337692 -1.234983 2.184868 3 6 0 0.930168 0.722806 1.410819 4 1 0 0.338039 1.235806 2.184568 5 6 0 1.520331 -1.395997 0.402889 6 1 0 1.392800 -2.483947 0.289398 7 6 0 1.520613 1.396057 0.402482 8 1 0 1.393335 2.484009 0.288720 9 6 0 -0.315373 0.676938 -1.165322 10 1 0 0.274026 1.385106 -1.750988 11 6 0 -0.315346 -0.676955 -1.165295 12 1 0 0.274111 -1.385118 -1.750910 13 6 0 2.498484 -0.761512 -0.516971 14 1 0 3.517165 -1.119940 -0.192994 15 1 0 2.356307 -1.141375 -1.564102 16 6 0 2.498521 0.761111 -0.517321 17 1 0 2.356100 1.140502 -1.564592 18 1 0 3.517301 1.119637 -0.193769 19 6 0 -1.420358 -1.137521 -0.271760 20 6 0 -1.420375 1.137495 -0.271770 21 8 0 -1.864738 2.223717 0.054257 22 8 0 -1.864735 -2.223745 0.054240 23 8 0 -2.082051 -0.000016 0.233893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101124 0.000000 3 C 1.445143 2.187034 0.000000 4 H 2.187034 2.470789 1.101124 0.000000 5 C 1.348569 2.144764 2.419409 3.390956 0.000000 6 H 2.139039 2.503193 3.428539 4.305898 1.101263 7 C 2.419415 3.390955 1.348568 2.144760 2.792054 8 H 3.428541 4.305887 2.139034 2.503178 3.883762 9 C 3.185345 3.912251 2.861814 3.458475 3.182162 10 H 3.856148 4.728624 3.296390 3.938908 3.731889 11 C 2.861871 3.458533 3.185435 3.912436 2.519114 12 H 3.296549 3.939154 3.856200 4.728775 2.488379 13 C 2.485726 3.491866 2.894683 3.994385 1.485091 14 H 3.069918 3.971966 3.558157 4.616187 2.102053 15 H 3.325852 4.258914 3.789353 4.876159 2.152381 16 C 2.894716 3.994421 2.485744 3.491880 2.541015 17 H 3.789221 4.875998 3.325782 4.258856 3.317125 18 H 3.558422 4.616499 3.070087 3.972114 3.266849 19 C 2.920319 3.022459 3.437566 3.841639 3.028137 20 C 3.437291 3.841161 2.920295 3.022463 3.939733 21 O 4.281419 4.620910 3.450289 3.219693 4.968155 22 O 3.450445 3.219924 4.281817 4.621581 3.502199 23 O 3.313575 3.344638 3.313773 3.345031 3.867103 6 7 8 9 10 6 H 0.000000 7 C 3.883756 0.000000 8 H 4.967957 1.101264 0.000000 9 C 3.876243 2.519124 2.880873 0.000000 10 H 4.514909 2.488279 2.573102 1.091741 0.000000 11 C 2.880819 3.182145 3.876267 1.353893 2.223171 12 H 2.573275 3.731728 4.514742 2.223169 2.770224 13 C 2.199898 2.541009 3.521917 3.226033 3.328511 14 H 2.570242 3.266658 4.210838 4.343103 4.384125 15 H 2.483206 3.317287 4.183739 3.256250 3.279318 16 C 3.521905 1.485092 2.199890 2.888770 2.619099 17 H 4.183522 2.152377 2.483283 2.740635 2.104664 18 H 4.211030 2.102067 2.570124 3.978604 3.607525 19 C 3.168852 3.939915 4.620226 2.304714 3.379749 20 C 4.619925 3.028347 3.169262 1.493847 2.262829 21 O 5.729655 3.502411 3.276853 2.506078 2.921727 22 O 3.276361 4.968382 5.730005 3.507395 4.566942 23 O 4.271720 3.867381 4.272201 2.353130 3.377782 11 12 13 14 15 11 C 0.000000 12 H 1.091742 0.000000 13 C 2.888792 2.619031 0.000000 14 H 3.978662 3.607606 1.127450 0.000000 15 H 2.740888 2.104721 1.122940 1.796660 0.000000 16 C 3.225795 3.328068 1.522623 2.163603 2.176103 17 H 3.255644 3.278437 2.176107 2.887724 2.281876 18 H 4.342901 4.383693 2.163600 2.239577 2.887541 19 C 1.493847 2.262834 3.944469 4.938183 3.991662 20 C 2.304713 3.379751 4.361629 5.429689 4.596379 21 O 3.507394 4.566945 5.317480 6.340824 5.635614 22 O 2.506079 2.921733 4.637035 5.499487 4.648415 23 O 2.353130 3.377788 4.703720 5.726053 4.922856 16 17 18 19 20 16 C 0.000000 17 H 1.122941 0.000000 18 H 1.127448 1.796657 0.000000 19 C 4.361504 4.595916 5.429670 0.000000 20 C 3.944580 3.991637 4.938325 2.275016 0.000000 21 O 4.637234 4.648602 5.499714 3.406124 1.218043 22 O 5.317335 5.635089 6.340822 1.218044 3.406123 23 O 4.703751 4.922654 5.726191 1.409766 1.409766 21 22 23 21 O 0.000000 22 O 4.447462 0.000000 23 O 2.241535 2.241534 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2271986 0.8254331 0.6345646 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 464.9476092873 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000385 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000015 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) = -0.716878419610E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000837729 0.001963204 0.000953142 2 1 -0.000102010 0.000013034 -0.000084815 3 6 -0.000837809 -0.001962328 0.000953974 4 1 -0.000102123 -0.000013020 -0.000084705 5 6 0.008418712 -0.001822149 0.004168840 6 1 0.000903434 -0.000450385 0.000610381 7 6 0.008418626 0.001821401 0.004167772 8 1 0.000903601 0.000450360 0.000610219 9 6 -0.005822272 0.004094817 -0.006866287 10 1 -0.001007404 -0.000732335 0.000158040 11 6 -0.005821709 -0.004095142 -0.006866614 12 1 -0.001007900 0.000733119 0.000158125 13 6 0.002066118 -0.000045345 0.001232546 14 1 0.000540411 -0.000004122 -0.000413083 15 1 -0.000354523 0.000001874 0.000203988 16 6 0.002066457 0.000044680 0.001234014 17 1 -0.000354452 -0.000001772 0.000204148 18 1 0.000540225 0.000003750 -0.000412977 19 6 -0.003467079 0.000217810 -0.002212959 20 6 -0.003467443 -0.000217632 -0.002212818 21 8 -0.000013838 0.000210713 0.001004216 22 8 -0.000012612 -0.000210549 0.001004794 23 8 -0.000648680 0.000000016 0.002490059 ------------------------------------------------------------------- Cartesian Forces: Max 0.008418712 RMS 0.002557077 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 = 0.000057359 at pt 26 Maximum DWI gradient std dev = 0.141118687 at pt 39 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 2.57642 # 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 0.928929 -0.721347 1.411205 2 1 0 0.335150 -1.235185 2.182604 3 6 0 0.929104 0.721817 1.411009 4 1 0 0.335494 1.236008 2.182305 5 6 0 1.534720 -1.398462 0.411533 6 1 0 1.418980 -2.489305 0.307186 7 6 0 1.535002 1.398521 0.411124 8 1 0 1.419518 2.489366 0.306505 9 6 0 -0.326744 0.679320 -1.176401 10 1 0 0.257343 1.381620 -1.763231 11 6 0 -0.326717 -0.679336 -1.176374 12 1 0 0.257437 -1.381629 -1.763153 13 6 0 2.503822 -0.761502 -0.514436 14 1 0 3.527865 -1.119830 -0.204624 15 1 0 2.348382 -1.140524 -1.560427 16 6 0 2.503859 0.761099 -0.514784 17 1 0 2.348175 1.139652 -1.560910 18 1 0 3.527997 1.119517 -0.205397 19 6 0 -1.427034 -1.137293 -0.276288 20 6 0 -1.427052 1.137267 -0.276298 21 8 0 -1.865328 2.224184 0.055970 22 8 0 -1.865323 -2.224212 0.055954 23 8 0 -2.083033 -0.000016 0.237388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100754 0.000000 3 C 1.443164 2.185863 0.000000 4 H 2.185863 2.471193 1.100755 0.000000 5 C 1.350857 2.145303 2.421014 3.393260 0.000000 6 H 2.141188 2.502938 3.430701 4.309057 1.101918 7 C 2.421018 3.393258 1.350856 2.145300 2.796984 8 H 3.430702 4.309047 2.141183 2.502926 3.890953 9 C 3.199108 3.922544 2.876396 3.468338 3.209948 10 H 3.866593 4.735329 3.310952 3.948996 3.753684 11 C 2.876453 3.468396 3.199198 3.922728 2.550204 12 H 3.311106 3.949238 3.866643 4.735478 2.522101 13 C 2.487970 3.493070 2.896085 3.995510 1.484013 14 H 3.086123 3.988181 3.571483 4.630187 2.104735 15 H 3.319812 4.251158 3.783133 4.869052 2.148767 16 C 2.896115 3.995542 2.487986 3.493084 2.541849 17 H 3.782995 4.868883 3.319737 4.251098 3.315760 18 H 3.571741 4.630490 3.086289 3.988328 3.270164 19 C 2.927662 3.026719 3.443058 3.844963 3.051769 20 C 3.442784 3.844488 2.927640 3.026722 3.959183 21 O 4.280267 4.618648 3.449940 3.215807 4.980995 22 O 3.450095 3.216038 4.280664 4.619317 3.516901 23 O 3.312112 3.340228 3.312310 3.340618 3.882540 6 7 8 9 10 6 H 0.000000 7 C 3.890946 0.000000 8 H 4.978672 1.101918 0.000000 9 C 3.910086 2.550212 2.919710 0.000000 10 H 4.540934 2.522007 2.619458 1.085703 0.000000 11 C 2.919657 3.209928 3.910108 1.358657 2.221051 12 H 2.619624 3.753516 4.540762 2.221049 2.763248 13 C 2.199375 2.541844 3.523890 3.244422 3.346510 14 H 2.566088 3.269976 4.211019 4.363405 4.402593 15 H 2.484145 3.315924 4.186207 3.258160 3.282496 16 C 3.523879 1.484013 2.199368 2.908047 2.643955 17 H 4.185991 2.148763 2.484225 2.741340 2.114488 18 H 4.211210 2.104749 2.565972 3.999456 3.632179 19 C 3.204399 3.959362 4.647059 2.306713 3.375358 20 C 4.646760 3.051977 3.204807 1.493512 2.260058 21 O 5.750371 3.517115 3.305042 2.504512 2.919784 22 O 3.304548 4.981220 5.750720 3.509476 4.562583 23 O 4.297154 3.882817 4.297635 2.354750 3.374723 11 12 13 14 15 11 C 0.000000 12 H 1.085707 0.000000 13 C 2.908069 2.643879 0.000000 14 H 3.999517 3.632251 1.128293 0.000000 15 H 2.741595 2.114540 1.123351 1.797167 0.000000 16 C 3.244182 3.346060 1.522601 2.163951 2.175710 17 H 3.257550 3.281607 2.175712 2.887290 2.280177 18 H 4.363197 4.402147 2.163948 2.239347 2.887107 19 C 1.493511 2.260068 3.955953 4.955447 3.987830 20 C 2.306713 3.375363 4.371933 5.445257 4.592518 21 O 3.509476 4.562589 5.322514 6.351131 5.629329 22 O 2.504512 2.919796 4.642660 5.511264 4.641376 23 O 2.354750 3.374733 4.710026 5.738600 4.916334 16 17 18 19 20 16 C 0.000000 17 H 1.123352 0.000000 18 H 1.128292 1.797165 0.000000 19 C 4.371806 4.592051 5.445231 0.000000 20 C 3.956063 3.987803 4.955588 2.274560 0.000000 21 O 4.642862 4.641564 5.511493 3.406174 1.218144 22 O 5.322366 5.628801 6.351120 1.218144 3.406173 23 O 4.710057 4.916129 5.738734 1.409822 1.409822 21 22 23 21 O 0.000000 22 O 4.448396 0.000000 23 O 2.242180 2.242179 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2238460 0.8207049 0.6321950 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 464.3965547759 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000196 0.000000 -0.000070 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.731336070015E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001331873 -0.001648712 -0.001920919 2 1 -0.000297606 -0.000088024 0.000024183 3 6 0.001331465 0.001648194 -0.001920779 4 1 -0.000297122 0.000087882 0.000023785 5 6 0.005631250 -0.000080280 0.006373568 6 1 0.000779335 0.000161259 0.000592533 7 6 0.005631663 0.000081144 0.006373072 8 1 0.000779219 -0.000161372 0.000592382 9 6 -0.007911794 -0.005293003 -0.004606893 10 1 0.001577399 0.001964466 -0.001420726 11 6 -0.007909753 0.005291741 -0.004608831 12 1 0.001575248 -0.001962510 -0.001419408 13 6 0.002512076 -0.000072041 0.000857996 14 1 -0.000096705 0.000091177 -0.000390821 15 1 -0.000232388 0.000074374 0.000229532 16 6 0.002511929 0.000071214 0.000858690 17 1 -0.000232241 -0.000074167 0.000229911 18 1 -0.000096943 -0.000091426 -0.000390537 19 6 -0.002712356 -0.000183276 -0.001300760 20 6 -0.002712794 0.000183268 -0.001300797 21 8 -0.000332451 -0.000058831 0.000805011 22 8 -0.000331325 0.000058942 0.000805543 23 8 -0.000497979 -0.000000021 0.001514263 ------------------------------------------------------------------- Cartesian Forces: Max 0.007911794 RMS 0.002526554 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 = 0.000026370 at pt 23 Maximum DWI gradient std dev = 0.242254938 at pt 29 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.83423 # 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 0.931061 -0.722734 1.410168 2 1 0 0.332768 -1.234588 2.180046 3 6 0 0.931236 0.723203 1.409972 4 1 0 0.333114 1.235411 2.179748 5 6 0 1.547302 -1.399470 0.422235 6 1 0 1.440902 -2.491755 0.323389 7 6 0 1.547586 1.399530 0.421826 8 1 0 1.441440 2.491815 0.322705 9 6 0 -0.340635 0.676369 -1.189652 10 1 0 0.261546 1.388361 -1.761991 11 6 0 -0.340605 -0.676385 -1.189625 12 1 0 0.261610 -1.388358 -1.761931 13 6 0 2.508052 -0.761466 -0.512222 14 1 0 3.534117 -1.119861 -0.212652 15 1 0 2.342107 -1.140124 -1.556528 16 6 0 2.508089 0.761062 -0.512569 17 1 0 2.341902 1.139255 -1.557007 18 1 0 3.534246 1.119542 -0.213421 19 6 0 -1.432689 -1.137169 -0.279436 20 6 0 -1.432708 1.137143 -0.279446 21 8 0 -1.865862 2.224360 0.057208 22 8 0 -1.865856 -2.224388 0.057193 23 8 0 -2.084277 -0.000016 0.239867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101209 0.000000 3 C 1.445938 2.187264 0.000000 4 H 2.187264 2.469999 1.101209 0.000000 5 C 1.346750 2.142937 2.420930 3.392005 0.000000 6 H 2.137864 2.501120 3.431673 4.308715 1.101898 7 C 2.420935 3.392004 1.346750 2.142934 2.799000 8 H 3.431674 4.308706 2.137860 2.501109 3.893997 9 C 3.214617 3.931931 2.894458 3.481281 3.235984 10 H 3.868794 4.735461 3.309422 3.945355 3.767760 11 C 2.894513 3.481336 3.214705 3.932115 2.585564 12 H 3.309597 3.945616 3.868857 4.735621 2.534503 13 C 2.486761 3.493424 2.895759 3.995569 1.484351 14 H 3.093081 3.998349 3.578378 4.638675 2.104446 15 H 3.311578 4.243625 3.776595 4.861993 2.148134 16 C 2.895787 3.995599 2.486777 3.493435 2.542610 17 H 3.776454 4.861822 3.311501 4.243561 3.315707 18 H 3.578630 4.638973 3.093243 3.998491 3.270692 19 C 2.934933 3.029088 3.450105 3.846398 3.072701 20 C 3.449832 3.845921 2.934912 3.029095 3.975829 21 O 4.282364 4.615705 3.450681 3.212272 4.991500 22 O 3.450833 3.212500 4.282759 4.616375 3.530353 23 O 3.314240 3.336250 3.314439 3.336644 3.896164 6 7 8 9 10 6 H 0.000000 7 C 3.893991 0.000000 8 H 4.983570 1.101898 0.000000 9 C 3.937025 2.585575 2.959537 0.000000 10 H 4.560153 2.534380 2.637370 1.094133 0.000000 11 C 2.959484 3.235964 3.937044 1.352753 2.225616 12 H 2.637569 3.767605 4.559983 2.225601 2.776719 13 C 2.197943 2.542606 3.524004 3.262100 3.351190 14 H 2.559488 3.270505 4.208338 4.381172 4.404697 15 H 2.484585 3.315870 4.187326 3.260574 3.280882 16 C 3.523994 1.484352 2.197937 2.929307 2.646038 17 H 4.187114 2.148130 2.484666 2.746856 2.105221 18 H 4.208530 2.104460 2.559375 4.020464 3.630551 19 C 3.233546 3.976008 4.668267 2.304342 3.383298 20 C 4.667970 3.072910 3.233952 1.494460 2.265291 21 O 5.766045 3.530569 3.328704 2.505445 2.921343 22 O 3.328211 4.991725 5.766392 3.506467 4.570255 23 O 4.317710 3.896442 4.318190 2.353998 3.381998 11 12 13 14 15 11 C 0.000000 12 H 1.094122 0.000000 13 C 2.929328 2.645991 0.000000 14 H 4.020525 3.630655 1.127386 0.000000 15 H 2.747110 2.105297 1.123163 1.796470 0.000000 16 C 3.261858 3.350758 1.522529 2.163460 2.175296 17 H 3.259963 3.280005 2.175298 2.886568 2.279379 18 H 4.380959 4.404270 2.163457 2.239404 2.886386 19 C 1.494461 2.265289 3.965448 4.967285 3.984979 20 C 2.304343 3.383286 4.380467 5.455995 4.589783 21 O 3.506468 4.570244 5.326400 6.357390 5.624135 22 O 2.505446 2.921347 4.647090 5.518378 4.635372 23 O 2.353999 3.381992 4.715393 5.746754 4.911187 16 17 18 19 20 16 C 0.000000 17 H 1.123165 0.000000 18 H 1.127385 1.796468 0.000000 19 C 4.380338 4.589317 5.455964 0.000000 20 C 3.965559 3.984952 4.967424 2.274312 0.000000 21 O 4.647293 4.635560 5.518608 3.406001 1.217784 22 O 5.326250 5.623607 6.357374 1.217785 3.406000 23 O 4.715424 4.910983 5.746884 1.409737 1.409737 21 22 23 21 O 0.000000 22 O 4.448748 0.000000 23 O 2.242524 2.242523 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2212464 0.8162934 0.6301162 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 463.9497023536 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000437 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.744709073563E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432908 0.001152787 0.001170649 2 1 -0.000145510 0.000058037 -0.000097249 3 6 -0.000432667 -0.001151860 0.001171009 4 1 -0.000145576 -0.000058001 -0.000097144 5 6 0.006869450 -0.001802772 0.002936404 6 1 0.000766725 -0.000009355 0.000549109 7 6 0.006869528 0.001801651 0.002935510 8 1 0.000766807 0.000009457 0.000549079 9 6 -0.003708442 0.004128956 -0.006260686 10 1 -0.002048983 -0.001947487 0.000973464 11 6 -0.003713976 -0.004123276 -0.006258792 12 1 -0.002044183 0.001942456 0.000970215 13 6 0.002166224 0.000052669 0.001123492 14 1 0.000388798 -0.000045700 -0.000288290 15 1 -0.000246768 0.000023624 0.000086625 16 6 0.002166537 -0.000053077 0.001124488 17 1 -0.000246582 -0.000023569 0.000087040 18 1 0.000388500 0.000045343 -0.000288286 19 6 -0.002749120 0.000253021 -0.002013731 20 6 -0.002749708 -0.000252741 -0.002013590 21 8 -0.000432645 0.000266379 0.000912600 22 8 -0.000431599 -0.000266477 0.000913215 23 8 -0.000853904 -0.000000065 0.001814867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006869528 RMS 0.002172359 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 = 0.000033645 at pt 25 Maximum DWI gradient std dev = 0.253119461 at pt 29 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 3.09200 # 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 0.930592 -0.722216 1.410266 2 1 0 0.325283 -1.233756 2.175699 3 6 0 0.930768 0.722687 1.410070 4 1 0 0.325632 1.234581 2.175403 5 6 0 1.562010 -1.401874 0.431179 6 1 0 1.469171 -2.496221 0.343283 7 6 0 1.562290 1.401932 0.430766 8 1 0 1.469710 2.496279 0.342593 9 6 0 -0.351442 0.677973 -1.199647 10 1 0 0.241543 1.381497 -1.774725 11 6 0 -0.351419 -0.677984 -1.199625 12 1 0 0.241658 -1.381520 -1.774641 13 6 0 2.513725 -0.761404 -0.510006 14 1 0 3.544278 -1.120452 -0.224972 15 1 0 2.333189 -1.138702 -1.553108 16 6 0 2.513762 0.760998 -0.510351 17 1 0 2.332991 1.137838 -1.553578 18 1 0 3.544401 1.120121 -0.225733 19 6 0 -1.438850 -1.137006 -0.283419 20 6 0 -1.438869 1.136981 -0.283428 21 8 0 -1.866924 2.224621 0.058728 22 8 0 -1.866916 -2.224650 0.058713 23 8 0 -2.085580 -0.000016 0.242516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101799 0.000000 3 C 1.444902 2.186428 0.000000 4 H 2.186427 2.468337 1.101798 0.000000 5 C 1.348789 2.145019 2.422901 3.394383 0.000000 6 H 2.139068 2.502008 3.433552 4.310826 1.101789 7 C 2.422905 3.394382 1.348789 2.145015 2.803806 8 H 3.433553 4.310818 2.139065 2.501997 3.900251 9 C 3.227349 3.937718 2.908037 3.487005 3.262921 10 H 3.878732 4.738398 3.324452 3.953754 3.789037 11 C 2.908099 3.487065 3.227443 3.937908 2.616247 12 H 3.324596 3.953987 3.878780 4.738552 2.570872 13 C 2.489034 3.496485 2.897408 3.997890 1.483844 14 H 3.108689 4.017211 3.591790 4.654853 2.106921 15 H 3.304894 4.236122 3.769878 4.854333 2.145082 16 C 2.897433 3.997918 2.489047 3.496493 2.543684 17 H 3.769733 4.854158 3.304813 4.236053 3.314182 18 H 3.592032 4.655140 3.108840 4.017341 3.274426 19 C 2.941917 3.028001 3.455640 3.844949 3.096121 20 C 3.455367 3.844468 2.941896 3.028009 3.995212 21 O 4.282126 4.609525 3.450944 3.204341 5.004775 22 O 3.451094 3.204565 4.282521 4.610197 3.545874 23 O 3.313987 3.327397 3.314187 3.327796 3.912251 6 7 8 9 10 6 H 0.000000 7 C 3.900246 0.000000 8 H 4.992500 1.101790 0.000000 9 C 3.971242 2.616244 3.000222 0.000000 10 H 4.585817 2.570794 2.689641 1.085031 0.000000 11 C 3.000183 3.262899 3.971259 1.355957 2.218966 12 H 2.689785 3.788864 4.585642 2.218985 2.763017 13 C 2.197450 2.543679 3.525534 3.279724 3.369621 14 H 2.553766 3.274246 4.207934 4.400108 4.423747 15 H 2.487103 3.314342 4.189554 3.260749 3.282605 16 C 3.525526 1.483844 2.197443 2.948121 2.673320 17 H 4.189349 2.145074 2.487183 2.746438 2.117175 18 H 4.208121 2.106934 2.553654 4.039999 3.657399 19 C 3.270597 3.995386 4.695995 2.305662 3.374992 20 C 4.695702 3.096325 3.270998 1.494204 2.259987 21 O 5.787647 3.546088 3.359689 2.504459 2.918569 22 O 3.359197 5.004995 5.787990 3.507898 4.561951 23 O 4.344818 3.912525 4.345295 2.355151 3.375403 11 12 13 14 15 11 C 0.000000 12 H 1.085056 0.000000 13 C 2.948149 2.673225 0.000000 14 H 4.040072 3.657448 1.127918 0.000000 15 H 2.746695 2.117201 1.123837 1.797502 0.000000 16 C 3.279487 3.369165 1.522402 2.164084 2.174583 17 H 3.260146 3.281723 2.174586 2.886569 2.276539 18 H 4.399894 4.423283 2.164080 2.240573 2.886389 19 C 1.494202 2.260007 3.976841 4.983497 3.979999 20 C 2.305659 3.375016 4.390695 5.470939 4.584675 21 O 3.507895 4.561975 5.331969 6.367975 5.617020 22 O 2.504460 2.918585 4.653445 5.529986 4.627973 23 O 2.355149 3.375427 4.722246 5.759272 4.903712 16 17 18 19 20 16 C 0.000000 17 H 1.123836 0.000000 18 H 1.127915 1.797498 0.000000 19 C 4.390565 4.584212 5.470899 0.000000 20 C 3.976953 3.979976 4.983633 2.273988 0.000000 21 O 4.653650 4.628166 5.530215 3.406002 1.217893 22 O 5.331817 5.616496 6.367947 1.217893 3.406002 23 O 4.722277 4.903512 5.759396 1.409828 1.409827 21 22 23 21 O 0.000000 22 O 4.449271 0.000000 23 O 2.242899 2.242899 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183199 0.8115329 0.6277068 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 463.4326605197 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000244 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.756477649356E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000968338 -0.001493932 -0.001184770 2 1 0.000286579 0.000115255 -0.000349683 3 6 0.000968409 0.001493168 -0.001185411 4 1 0.000286112 -0.000115149 -0.000349214 5 6 0.004697066 0.000258472 0.005092566 6 1 0.000549461 0.000087743 0.000391466 7 6 0.004697421 -0.000257255 0.005092871 8 1 0.000549226 -0.000087946 0.000391256 9 6 -0.007160879 -0.004203022 -0.003319337 10 1 0.001792723 0.002274466 -0.001704727 11 6 -0.007148738 0.004191388 -0.003325478 12 1 0.001781801 -0.002262656 -0.001697397 13 6 0.002297291 -0.000145212 0.000901248 14 1 -0.000078894 0.000058764 -0.000291892 15 1 -0.000088910 0.000085448 0.000297500 16 6 0.002296826 0.000143808 0.000901833 17 1 -0.000089042 -0.000085165 0.000296889 18 1 -0.000078264 -0.000058722 -0.000291425 19 6 -0.002294383 -0.000127948 -0.001044106 20 6 -0.002294069 0.000127803 -0.001044095 21 8 -0.000619529 -0.000018669 0.000696560 22 8 -0.000618140 0.000019357 0.000696812 23 8 -0.000700406 0.000000005 0.001028535 ------------------------------------------------------------------- Cartesian Forces: Max 0.007160879 RMS 0.002144904 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 = 0.000034829 at pt 24 Maximum DWI gradient std dev = 0.299096370 at pt 28 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.34988 # 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 0.933097 -0.723241 1.409752 2 1 0 0.328310 -1.234185 2.174194 3 6 0 0.933271 0.723712 1.409557 4 1 0 0.328652 1.235007 2.173899 5 6 0 1.574537 -1.402572 0.440761 6 1 0 1.489689 -2.497916 0.357572 7 6 0 1.574823 1.402632 0.440353 8 1 0 1.490228 2.497974 0.356881 9 6 0 -0.365790 0.676178 -1.213084 10 1 0 0.241524 1.387733 -1.778161 11 6 0 -0.365756 -0.676194 -1.213057 12 1 0 0.241551 -1.387705 -1.778125 13 6 0 2.519116 -0.761392 -0.506946 14 1 0 3.551464 -1.120884 -0.231490 15 1 0 2.329354 -1.137967 -1.548416 16 6 0 2.519153 0.760986 -0.507289 17 1 0 2.329153 1.137103 -1.548883 18 1 0 3.551589 1.120547 -0.232253 19 6 0 -1.444916 -1.136967 -0.286762 20 6 0 -1.444937 1.136942 -0.286773 21 8 0 -1.868095 2.224818 0.060200 22 8 0 -1.868085 -2.224846 0.060187 23 8 0 -2.087246 -0.000016 0.244807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100546 0.000000 3 C 1.446953 2.187237 0.000000 4 H 2.187238 2.469192 1.100548 0.000000 5 C 1.346061 2.141548 2.422988 3.393055 0.000000 6 H 2.136901 2.499186 3.434408 4.310657 1.101771 7 C 2.422991 3.393053 1.346061 2.141547 2.805204 8 H 3.434409 4.310649 2.136898 2.499179 3.902359 9 C 3.244187 3.950306 2.927126 3.502313 3.289570 10 H 3.885521 4.743743 3.328811 3.955969 3.806092 11 C 2.927177 3.502364 3.244274 3.950489 2.650939 12 H 3.329010 3.956251 3.885598 4.743912 2.588538 13 C 2.488101 3.494521 2.897140 3.996332 1.483742 14 H 3.115709 4.023540 3.598681 4.660755 2.107015 15 H 3.297316 4.227441 3.763575 4.846591 2.143966 16 C 2.897163 3.996355 2.488114 3.494533 2.544028 17 H 3.763426 4.846409 3.297233 4.227374 3.313318 18 H 3.598922 4.661038 3.115864 4.023678 3.275334 19 C 2.950301 3.034813 3.463437 3.850540 3.117200 20 C 3.463167 3.850066 2.950283 3.034822 4.011939 21 O 4.284743 4.610626 3.452787 3.205175 5.015426 22 O 3.452935 3.205400 4.285135 4.611292 3.559862 23 O 3.317020 3.328757 3.317220 3.329150 3.926095 6 7 8 9 10 6 H 0.000000 7 C 3.902356 0.000000 8 H 4.995891 1.101770 0.000000 9 C 3.998079 2.650957 3.037851 0.000000 10 H 4.606250 2.588380 2.711144 1.092910 0.000000 11 C 3.037799 3.289549 3.998091 1.352372 2.224394 12 H 2.711387 3.805948 4.606078 2.224354 2.775438 13 C 2.196048 2.544026 3.525377 3.299685 3.379667 14 H 2.548358 3.275151 4.206068 4.420163 4.431823 15 H 2.487427 3.313482 4.189792 3.266094 3.284962 16 C 3.525368 1.483743 2.196044 2.971235 2.682447 17 H 4.189586 2.143963 2.487510 2.754620 2.115083 18 H 4.206257 2.107029 2.548253 4.062678 3.663024 19 C 3.298372 4.012118 4.716158 2.304361 3.382670 20 C 4.715867 3.117412 3.298771 1.494962 2.265234 21 O 5.802358 3.560083 3.382450 2.505286 2.920749 22 O 3.381959 5.015650 5.802700 3.506287 4.569541 23 O 4.364251 3.926374 4.364726 2.355015 3.382516 11 12 13 14 15 11 C 0.000000 12 H 1.092873 0.000000 13 C 2.971252 2.682436 0.000000 14 H 4.062738 3.663168 1.127321 0.000000 15 H 2.754871 2.115196 1.123600 1.796702 0.000000 16 C 3.299438 3.379255 1.522378 2.164062 2.173934 17 H 3.265480 3.284096 2.173937 2.885840 2.275069 18 H 4.419937 4.431410 2.164059 2.241431 2.885659 19 C 1.494965 2.265216 3.987867 4.996712 3.979559 20 C 2.304364 3.382634 4.400666 5.483143 4.583909 21 O 3.506291 4.569504 5.337296 6.375768 5.613781 22 O 2.505288 2.920746 4.659492 5.538530 4.624651 23 O 2.355019 3.382490 4.728996 5.768731 4.900708 16 17 18 19 20 16 C 0.000000 17 H 1.123602 0.000000 18 H 1.127321 1.796702 0.000000 19 C 4.400534 4.583442 5.483101 0.000000 20 C 3.987979 3.979532 4.996850 2.273908 0.000000 21 O 4.659699 4.624842 5.538765 3.406033 1.217755 22 O 5.337141 5.613253 6.375738 1.217755 3.406032 23 O 4.729026 4.900505 5.768857 1.409898 1.409898 21 22 23 21 O 0.000000 22 O 4.449664 0.000000 23 O 2.243210 2.243209 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2155804 0.8066574 0.6253507 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 462.9274580369 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000439 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000029 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) = -0.767726451656E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536620 0.000882592 0.000357301 2 1 -0.000354600 -0.000123564 0.000246524 3 6 0.000536254 -0.000881797 0.000358417 4 1 -0.000353897 0.000123320 0.000245838 5 6 0.005325100 -0.000938515 0.002715542 6 1 0.000570163 -0.000054229 0.000423631 7 6 0.005324855 0.000937070 0.002713811 8 1 0.000570525 0.000054609 0.000423800 9 6 -0.003413923 0.002437080 -0.004862330 10 1 -0.001579670 -0.001427191 0.000617614 11 6 -0.003432160 -0.002418900 -0.004855267 12 1 -0.001563719 0.001410111 0.000607190 13 6 0.002188962 0.000058437 0.000960247 14 1 0.000220895 -0.000004020 -0.000184834 15 1 -0.000155196 0.000006913 0.000091303 16 6 0.002189836 -0.000058082 0.000961452 17 1 -0.000154859 -0.000006991 0.000092172 18 1 0.000220071 0.000003563 -0.000185048 19 6 -0.002390369 0.000098898 -0.001570153 20 6 -0.002391536 -0.000098471 -0.001569860 21 8 -0.000584628 -0.000019422 0.000680546 22 8 -0.000584006 0.000018567 0.000681392 23 8 -0.000724716 0.000000022 0.001050712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325100 RMS 0.001704494 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 = 0.000020306 at pt 33 Maximum DWI gradient std dev = 0.218533801 at pt 29 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25835 NET REACTION COORDINATE UP TO THIS POINT = 3.60823 # 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 0.934931 -0.723085 1.409994 2 1 0 0.323130 -1.233172 2.171545 3 6 0 0.935106 0.723556 1.409798 4 1 0 0.323483 1.233999 2.171249 5 6 0 1.588787 -1.404108 0.449790 6 1 0 1.512864 -2.500581 0.373921 7 6 0 1.589063 1.404164 0.449367 8 1 0 1.513405 2.500638 0.373222 9 6 0 -0.377972 0.676780 -1.223622 10 1 0 0.224942 1.383303 -1.789463 11 6 0 -0.377958 -0.676785 -1.223608 12 1 0 0.225116 -1.383356 -1.789346 13 6 0 2.525622 -0.761361 -0.504265 14 1 0 3.560554 -1.121090 -0.239457 15 1 0 2.324203 -1.137386 -1.544137 16 6 0 2.525660 0.760952 -0.504606 17 1 0 2.324011 1.136525 -1.544596 18 1 0 3.560671 1.120746 -0.240208 19 6 0 -1.451517 -1.136838 -0.290701 20 6 0 -1.451538 1.136814 -0.290706 21 8 0 -1.869828 2.224832 0.061586 22 8 0 -1.869815 -2.224860 0.061573 23 8 0 -2.089108 -0.000015 0.246669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102020 0.000000 3 C 1.446641 2.187135 0.000000 4 H 2.187134 2.467171 1.102017 0.000000 5 C 1.346592 2.143722 2.424019 3.394705 0.000000 6 H 2.137041 2.500649 3.435390 4.311856 1.101714 7 C 2.424021 3.394705 1.346593 2.143717 2.808272 8 H 3.435392 4.311850 2.137039 2.500638 3.906224 9 C 3.258722 3.958108 2.943002 3.511080 3.316405 10 H 3.895829 4.748175 3.342883 3.964750 3.826746 11 C 2.943073 3.511147 3.258821 3.958303 2.682787 12 H 3.342988 3.964948 3.895855 4.748319 2.621785 13 C 2.489207 3.497647 2.897991 3.998656 1.483579 14 H 3.126179 4.038119 3.607733 4.672962 2.107849 15 H 3.290685 4.221345 3.757449 4.840500 2.141897 16 C 2.898013 3.998681 2.489217 3.497650 2.544816 17 H 3.757299 4.840319 3.290599 4.221270 3.312544 18 H 3.607962 4.673238 3.126319 4.038235 3.277089 19 C 2.959508 3.036660 3.471128 3.851323 3.140574 20 C 3.470856 3.850839 2.959487 3.036670 4.030905 21 O 4.286618 4.606386 3.455310 3.200476 5.028114 22 O 3.455455 3.200693 4.287010 4.607059 3.575790 23 O 3.319784 3.323359 3.319984 3.323762 3.942035 6 7 8 9 10 6 H 0.000000 7 C 3.906217 0.000000 8 H 5.001219 1.101715 0.000000 9 C 4.027782 2.682761 3.074684 0.000000 10 H 4.628556 2.621759 2.754230 1.087592 0.000000 11 C 3.074661 3.316378 4.027795 1.353564 2.219829 12 H 2.754308 3.826546 4.628369 2.219891 2.766659 13 C 2.195854 2.544809 3.526358 3.319123 3.397712 14 H 2.544064 3.276914 4.205129 4.439922 4.449811 15 H 2.489079 3.312698 4.191524 3.270425 3.289522 16 C 3.526352 1.483577 2.195848 2.992515 2.707671 17 H 4.191325 2.141885 2.489159 2.759548 2.127663 18 H 4.205315 2.107862 2.543953 4.083762 3.687304 19 C 3.330026 4.031069 4.739492 2.304788 3.377560 20 C 4.739204 3.140770 3.330421 1.494827 2.262215 21 O 5.819767 3.576003 3.408733 2.504768 2.919352 22 O 3.408241 5.028323 5.820106 3.506685 4.564338 23 O 4.386710 3.942302 4.387184 2.355376 3.378496 11 12 13 14 15 11 C 0.000000 12 H 1.087658 0.000000 13 C 2.992555 2.707515 0.000000 14 H 4.083851 3.687288 1.127215 0.000000 15 H 2.759813 2.127627 1.123965 1.797504 0.000000 16 C 3.318893 3.397222 1.522313 2.164115 2.173683 17 H 3.269826 3.288626 2.173685 2.886045 2.273911 18 H 4.439706 4.449301 2.164111 2.241836 2.885869 19 C 1.494822 2.262257 4.000528 5.012358 3.978337 20 C 2.304782 3.377624 4.412083 5.497438 4.582499 21 O 3.506676 4.564401 5.343924 6.385521 5.610059 22 O 2.504768 2.919378 4.667105 5.549580 4.620681 23 O 2.355369 3.378553 4.737012 5.780295 4.896725 16 17 18 19 20 16 C 0.000000 17 H 1.123965 0.000000 18 H 1.127211 1.797499 0.000000 19 C 4.411949 4.582035 5.497387 0.000000 20 C 4.000641 3.978318 5.012489 2.273652 0.000000 21 O 4.667316 4.620879 5.549812 3.405865 1.217727 22 O 5.343766 5.609534 6.385478 1.217729 3.405864 23 O 4.737042 4.896527 5.780411 1.409842 1.409840 21 22 23 21 O 0.000000 22 O 4.449692 0.000000 23 O 2.243276 2.243275 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2129817 0.8014670 0.6227462 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 462.4009641712 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000279 -0.000001 0.000095 Rot= 1.000000 0.000000 -0.000037 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) = -0.777750660911E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740148 -0.000514488 -0.000026026 2 1 0.000378684 0.000175209 -0.000425151 3 6 0.000740422 0.000513678 -0.000027780 4 1 0.000377454 -0.000174719 -0.000423945 5 6 0.003970359 -0.000027823 0.003310085 6 1 0.000541614 -0.000024828 0.000376261 7 6 0.003971253 0.000030174 0.003312447 8 1 0.000540903 0.000023847 0.000375696 9 6 -0.005256449 -0.001791356 -0.003154116 10 1 0.000653551 0.001062532 -0.000984374 11 6 -0.005222568 0.001758744 -0.003167883 12 1 0.000623529 -0.001030520 -0.000965553 13 6 0.002071381 -0.000048842 0.001018223 14 1 0.000200550 -0.000010462 -0.000219396 15 1 -0.000084098 0.000052923 0.000203429 16 6 0.002069937 0.000046561 0.001017245 17 1 -0.000084399 -0.000052658 0.000202398 18 1 0.000201741 0.000010755 -0.000218773 19 6 -0.002053020 -0.000094687 -0.000991646 20 6 -0.002051339 0.000094087 -0.000992102 21 8 -0.000748295 -0.000049025 0.000551722 22 8 -0.000746351 0.000051089 0.000551308 23 8 -0.000835007 -0.000000190 0.000677932 ------------------------------------------------------------------- Cartesian Forces: Max 0.005256449 RMS 0.001555703 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 = 0.000008040 at pt 22 Maximum DWI gradient std dev = 0.185989917 at pt 29 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25859 NET REACTION COORDINATE UP TO THIS POINT = 3.86681 # 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 0.937905 -0.723413 1.410305 2 1 0 0.327160 -1.233731 2.170384 3 6 0 0.938078 0.723883 1.410112 4 1 0 0.327494 1.234550 2.170091 5 6 0 1.601251 -1.404738 0.458453 6 1 0 1.533690 -2.502317 0.388471 7 6 0 1.601549 1.404802 0.458057 8 1 0 1.534228 2.502374 0.387778 9 6 0 -0.391891 0.675975 -1.236138 10 1 0 0.217710 1.385929 -1.797520 11 6 0 -0.391841 -0.675997 -1.236105 12 1 0 0.217598 -1.385823 -1.797573 13 6 0 2.531951 -0.761337 -0.500793 14 1 0 3.569196 -1.121844 -0.246145 15 1 0 2.320638 -1.136375 -1.539220 16 6 0 2.531988 0.760927 -0.501133 17 1 0 2.320438 1.135515 -1.539677 18 1 0 3.569319 1.121492 -0.246908 19 6 0 -1.457931 -1.136832 -0.294214 20 6 0 -1.457954 1.136807 -0.294231 21 8 0 -1.871585 2.224914 0.062955 22 8 0 -1.871570 -2.224943 0.062945 23 8 0 -2.091181 -0.000016 0.248401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100524 0.000000 3 C 1.447297 2.187119 0.000000 4 H 2.187120 2.468281 1.100528 0.000000 5 C 1.345456 2.140854 2.424145 3.393818 0.000000 6 H 2.136259 2.498047 3.436113 4.311989 1.101881 7 C 2.424150 3.393816 1.345456 2.140856 2.809540 8 H 3.436112 4.311981 2.136256 2.498044 3.908326 9 C 3.275714 3.970945 2.962052 3.525892 3.342696 10 H 3.906168 4.755929 3.353527 3.972016 3.845962 11 C 2.962087 3.525932 3.275792 3.971121 2.715696 12 H 3.353820 3.972382 3.906302 4.756132 2.646603 13 C 2.488919 3.495632 2.897908 3.997101 1.483348 14 H 3.134687 4.045111 3.615615 4.679681 2.109335 15 H 3.283624 4.212433 3.751079 4.832483 2.140148 16 C 2.897924 3.997115 2.488932 3.495648 2.545031 17 H 3.750921 4.832291 3.283537 4.212364 3.310988 18 H 3.615850 4.679954 3.134843 4.045257 3.279126 19 C 2.969231 3.044698 3.479634 3.857978 3.161784 20 C 3.479368 3.857514 2.969219 3.044710 4.047804 21 O 4.289664 4.608467 3.458632 3.202623 5.038986 22 O 3.458774 3.202845 4.290053 4.609125 3.590215 23 O 3.323956 3.326326 3.324156 3.326715 3.956187 6 7 8 9 10 6 H 0.000000 7 C 3.908328 0.000000 8 H 5.004691 1.101878 0.000000 9 C 4.055707 2.715747 3.111715 0.000000 10 H 4.650679 2.646317 2.784816 1.091237 0.000000 11 C 3.111649 3.342680 4.055710 1.351972 2.222224 12 H 2.785219 3.845877 4.650522 2.222094 2.771752 13 C 2.195069 2.545034 3.526587 3.339977 3.412911 14 H 2.540026 3.278944 4.204510 4.461215 4.464095 15 H 2.490196 3.311160 4.191928 3.276322 3.294092 16 C 3.526579 1.483354 2.195069 3.016043 2.725276 17 H 4.191724 2.140154 2.490284 2.767677 2.133227 18 H 4.204699 2.109351 2.539933 4.107097 3.702379 19 C 3.358631 4.047991 4.760457 2.304329 3.381128 20 C 4.760172 3.162011 3.359027 1.495341 2.264904 21 O 5.835116 3.590452 3.432500 2.505264 2.920688 22 O 3.432011 5.039217 5.835452 3.506051 4.567802 23 O 4.406905 3.956478 4.407377 2.355506 3.381954 11 12 13 14 15 11 C 0.000000 12 H 1.091108 0.000000 13 C 3.016045 2.725408 0.000000 14 H 4.107142 3.702677 1.127248 0.000000 15 H 2.767918 2.133482 1.124115 1.797540 0.000000 16 C 3.339717 3.412579 1.522264 2.164634 2.173027 17 H 3.275697 3.293264 2.173031 2.885877 2.271890 18 H 4.460972 4.463768 2.164633 2.243336 2.885696 19 C 1.495351 2.264836 4.012833 5.027379 3.978395 20 C 2.304340 3.381003 4.423229 5.511447 4.582042 21 O 3.506064 4.567677 5.350386 6.395187 5.607135 22 O 2.505267 2.920663 4.674499 5.560062 4.618065 23 O 2.355517 3.381853 4.744918 5.791626 4.893980 16 17 18 19 20 16 C 0.000000 17 H 1.124119 0.000000 18 H 1.127251 1.797541 0.000000 19 C 4.423094 4.581573 5.511399 0.000000 20 C 4.012946 3.978364 5.027519 2.273639 0.000000 21 O 4.674710 4.618254 5.560305 3.405880 1.217641 22 O 5.350227 5.606603 6.395148 1.217639 3.405880 23 O 4.744948 4.893775 5.791750 1.409889 1.409891 21 22 23 21 O 0.000000 22 O 4.449857 0.000000 23 O 2.243419 2.243417 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2103174 0.7962791 0.6201974 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 461.8677925050 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000362 0.000001 0.000013 Rot= 1.000000 -0.000001 -0.000042 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) = -0.786943667161E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001114291 0.000310075 0.000140529 2 1 -0.000342400 -0.000137879 0.000280000 3 6 0.001114482 -0.000308507 0.000143132 4 1 -0.000340716 0.000137085 0.000278308 5 6 0.004100802 -0.000524179 0.002361018 6 1 0.000512287 0.000043222 0.000375498 7 6 0.004099068 0.000519073 0.002355400 8 1 0.000513676 -0.000041183 0.000376335 9 6 -0.003437399 0.000990605 -0.003643619 10 1 -0.000914047 -0.000641658 0.000071128 11 6 -0.003501383 -0.000928278 -0.003619360 12 1 -0.000857548 0.000581393 0.000035672 13 6 0.002106701 -0.000015104 0.000840744 14 1 0.000062382 0.000030221 -0.000152719 15 1 -0.000067225 0.000035408 0.000172062 16 6 0.002109353 0.000017963 0.000844223 17 1 -0.000066619 -0.000035504 0.000174025 18 1 0.000060191 -0.000031253 -0.000153496 19 6 -0.001976941 0.000061658 -0.001221624 20 6 -0.001980679 -0.000060076 -0.001219983 21 8 -0.000748907 -0.000059320 0.000495745 22 8 -0.000749514 0.000055790 0.000497675 23 8 -0.000809853 0.000000450 0.000569307 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100802 RMS 0.001360513 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 = 0.000004089 at pt 23 Maximum DWI gradient std dev = 0.129279226 at pt 39 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25866 NET REACTION COORDINATE UP TO THIS POINT = 4.12547 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941437 -0.723507 1.411033 2 1 0 0.323973 -1.232749 2.168615 3 6 0 0.941613 0.723981 1.410831 4 1 0 0.324339 1.233585 2.168314 5 6 0 1.614643 -1.405720 0.467055 6 1 0 1.555409 -2.504070 0.403746 7 6 0 1.614891 1.405765 0.466597 8 1 0 1.555950 2.504124 0.403026 9 6 0 -0.404842 0.676079 -1.247026 10 1 0 0.202086 1.383483 -1.809540 11 6 0 -0.404865 -0.676065 -1.247034 12 1 0 0.202566 -1.383702 -1.809239 13 6 0 2.538836 -0.761322 -0.497746 14 1 0 3.577473 -1.122069 -0.251809 15 1 0 2.317783 -1.135846 -1.534308 16 6 0 2.538873 0.760911 -0.498085 17 1 0 2.317605 1.134990 -1.534757 18 1 0 3.577572 1.121712 -0.252538 19 6 0 -1.464564 -1.136753 -0.297933 20 6 0 -1.464585 1.136731 -0.297923 21 8 0 -1.873810 2.224830 0.064132 22 8 0 -1.873791 -2.224857 0.064118 23 8 0 -2.093550 -0.000014 0.249616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102053 0.000000 3 C 1.447489 2.187352 0.000000 4 H 2.187349 2.466334 1.102046 0.000000 5 C 1.345256 2.142675 2.424728 3.394863 0.000000 6 H 2.135882 2.499491 3.436754 4.312691 1.101767 7 C 2.424726 3.394862 1.345255 2.142665 2.811484 8 H 3.436758 4.312690 2.135881 2.499476 3.910808 9 C 3.291897 3.980125 2.979839 3.536533 3.369017 10 H 3.918946 4.762903 3.369367 3.982555 3.867538 11 C 2.979950 3.536631 3.292018 3.980340 2.747528 12 H 3.369264 3.982568 3.918849 4.762978 2.678799 13 C 2.489287 3.498192 2.898261 3.998942 1.483315 14 H 3.142066 4.056595 3.622158 4.689241 2.109485 15 H 3.277100 4.206698 3.745217 4.826742 2.138385 16 C 2.898281 3.998969 2.489290 3.498181 2.545582 17 H 3.745067 4.826564 3.277006 4.206610 3.310077 18 H 3.622362 4.689496 3.142175 4.056670 3.280063 19 C 2.979963 3.048268 3.488824 3.860188 3.184189 20 C 3.488547 3.859687 2.979932 3.048271 4.065820 21 O 4.293303 4.605860 3.463056 3.200314 5.050994 22 O 3.463198 3.200524 4.293691 4.606543 3.605900 23 O 3.329187 3.323644 3.329386 3.324058 3.971647 6 7 8 9 10 6 H 0.000000 7 C 3.910792 0.000000 8 H 5.008194 1.101775 0.000000 9 C 4.084236 2.747411 3.147875 0.000000 10 H 4.673669 2.679052 2.825639 1.088670 0.000000 11 C 3.147913 3.368970 4.084249 1.352144 2.219580 12 H 2.825369 3.867198 4.673431 2.219849 2.767185 13 C 2.194764 2.545564 3.527123 3.360474 3.432403 14 H 2.535433 3.279905 4.202932 4.481364 4.483029 15 H 2.491848 3.310206 4.193213 3.283032 3.301355 16 C 3.527124 1.483304 2.194750 3.038679 2.751016 17 H 4.193029 2.138351 2.491916 2.775807 2.147714 18 H 4.203112 2.109492 2.535307 4.128827 3.726484 19 C 3.388531 4.065949 4.782345 2.304376 3.378500 20 C 4.782064 3.184343 3.388911 1.495343 2.263552 21 O 5.851271 3.606090 3.457760 2.505121 2.920250 22 O 3.457271 5.051169 5.851601 3.506043 4.565082 23 O 4.428200 3.971881 4.428667 2.355584 3.379960 11 12 13 14 15 11 C 0.000000 12 H 1.088944 0.000000 13 C 3.038763 2.750551 0.000000 14 H 4.128972 3.726129 1.126672 0.000000 15 H 2.776102 2.147363 1.124096 1.797724 0.000000 16 C 3.360271 3.431738 1.522234 2.164476 2.172632 17 H 3.282460 3.300385 2.172633 2.885747 2.270837 18 H 4.481163 4.482308 2.164467 2.243781 2.885579 19 C 1.495322 2.263703 4.025927 5.042269 3.979293 20 C 2.304354 3.378765 4.435078 5.525093 4.582529 21 O 3.506016 4.565344 5.357635 6.404532 5.605231 22 O 2.505119 2.920319 4.682831 5.570658 4.616298 23 O 2.355560 3.380181 4.753645 5.802666 4.892072 16 17 18 19 20 16 C 0.000000 17 H 1.124092 0.000000 18 H 1.126660 1.797714 0.000000 19 C 4.434941 4.582068 5.525021 0.000000 20 C 4.026038 3.979287 5.042383 2.273484 0.000000 21 O 4.683046 4.616509 5.570881 3.405703 1.217582 22 O 5.357471 5.604710 6.404463 1.217587 3.405701 23 O 4.753674 4.891882 5.802763 1.409825 1.409818 21 22 23 21 O 0.000000 22 O 4.449687 0.000000 23 O 2.243350 2.243352 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078190 0.7908812 0.6174884 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 461.3289566080 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000257 -0.000003 0.000069 Rot= 1.000000 0.000002 -0.000022 -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) = -0.795415842493E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674981 -0.000186092 0.000516236 2 1 0.000424236 0.000187956 -0.000386251 3 6 0.000672477 0.000182116 0.000512022 4 1 0.000421081 -0.000186376 -0.000383064 5 6 0.003466978 -0.000211863 0.002382208 6 1 0.000458613 -0.000008480 0.000312586 7 6 0.003471908 0.000224394 0.002393184 8 1 0.000455414 0.000003753 0.000310544 9 6 -0.004219294 -0.000761054 -0.002778836 10 1 0.000192978 0.000575546 -0.000706861 11 6 -0.004081470 0.000628034 -0.002831583 12 1 0.000071111 -0.000445244 -0.000630908 13 6 0.001815089 0.000018760 0.001019908 14 1 0.000341526 -0.000047773 -0.000144134 15 1 -0.000082711 0.000007030 0.000084515 16 6 0.001809437 -0.000027124 0.001013041 17 1 -0.000083684 -0.000006711 0.000080278 18 1 0.000346707 0.000049721 -0.000142159 19 6 -0.001791004 -0.000031915 -0.000934146 20 6 -0.001783141 0.000028527 -0.000938269 21 8 -0.000836286 -0.000030458 0.000415052 22 8 -0.000832044 0.000038462 0.000411896 23 8 -0.000912902 -0.000001209 0.000424742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219294 RMS 0.001267732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002188 at pt 21 Maximum DWI gradient std dev = 0.127061738 at pt 29 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 4.38420 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945192 -0.723594 1.412123 2 1 0 0.329971 -1.233375 2.168687 3 6 0 0.945360 0.724057 1.411942 4 1 0 0.330266 1.234169 2.168407 5 6 0 1.627055 -1.406332 0.475218 6 1 0 1.575868 -2.505489 0.417993 7 6 0 1.627421 1.406422 0.474899 8 1 0 1.576412 2.505549 0.417333 9 6 0 -0.418552 0.675735 -1.258837 10 1 0 0.191156 1.384812 -1.820340 11 6 0 -0.418419 -0.675793 -1.258758 12 1 0 0.190341 -1.384316 -1.820831 13 6 0 2.545633 -0.761296 -0.494183 14 1 0 3.586941 -1.122919 -0.258606 15 1 0 2.314288 -1.134825 -1.529461 16 6 0 2.545673 0.760882 -0.494522 17 1 0 2.314063 1.133962 -1.529916 18 1 0 3.587097 1.122552 -0.259412 19 6 0 -1.471113 -1.136752 -0.301492 20 6 0 -1.471139 1.136725 -0.301541 21 8 0 -1.876117 2.224804 0.065231 22 8 0 -1.876100 -2.224834 0.065232 23 8 0 -2.096053 -0.000019 0.250763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100347 0.000000 3 C 1.447651 2.186986 0.000000 4 H 2.186992 2.467544 1.100361 0.000000 5 C 1.344938 2.140134 2.425019 3.394230 0.000000 6 H 2.135696 2.497090 3.437360 4.312831 1.101834 7 C 2.425034 3.394234 1.344946 2.140152 2.812755 8 H 3.437355 4.312819 2.135694 2.497108 3.912638 9 C 3.309372 3.994109 2.999275 3.552264 3.395064 10 H 3.932271 4.773522 3.384238 3.994014 3.888686 11 C 2.999221 3.552234 3.309398 3.994239 2.779268 12 H 3.385018 3.994814 3.932698 4.773894 2.708593 13 C 2.489344 3.496125 2.898355 3.997389 1.483104 14 H 3.151132 4.063472 3.630427 4.695976 2.111866 15 H 3.270542 4.198037 3.739152 4.818994 2.136526 16 C 2.898362 3.997384 2.489370 3.496172 2.545796 17 H 3.738972 4.818773 3.270459 4.197986 3.308420 18 H 3.630694 4.696267 3.151348 4.063706 3.282789 19 C 2.990937 3.058598 3.498258 3.868674 3.205401 20 C 3.498012 3.868256 2.990952 3.058628 4.082806 21 O 4.297319 4.609811 3.467940 3.205127 5.062159 22 O 3.468072 3.205349 4.297700 4.610434 3.620790 23 O 3.334889 3.329443 3.335089 3.329805 3.986180 6 7 8 9 10 6 H 0.000000 7 C 3.912664 0.000000 8 H 5.011038 1.101815 0.000000 9 C 4.112134 2.779523 3.183967 0.000000 10 H 4.697020 2.707665 2.860448 1.090789 0.000000 11 C 3.183781 3.395092 4.112124 1.351527 2.221046 12 H 2.861651 3.888932 4.696979 2.220450 2.769128 13 C 2.194246 2.545827 3.527397 3.381737 3.450802 14 H 2.532529 3.282577 4.202963 4.503287 4.501009 15 H 2.493303 3.308652 4.193660 3.289343 3.307698 16 C 3.527376 1.483133 2.194267 3.062362 2.773235 17 H 4.193434 2.136585 2.493423 2.783997 2.157314 18 H 4.203165 2.111900 2.532493 4.152555 3.746691 19 C 3.416897 4.083067 4.803173 2.304236 3.380580 20 C 4.802885 3.205725 3.417313 1.495616 2.265286 21 O 5.866542 3.621099 3.481774 2.505448 2.921401 22 O 3.481276 5.062461 5.866885 3.505839 4.567108 23 O 4.448409 3.986549 4.448889 2.355747 3.382092 11 12 13 14 15 11 C 0.000000 12 H 1.090193 0.000000 13 C 3.062269 2.774085 0.000000 14 H 4.152486 3.747768 1.127205 0.000000 15 H 2.784183 2.158307 1.124653 1.798572 0.000000 16 C 3.381410 3.450878 1.522178 2.165318 2.172175 17 H 3.288647 3.307045 2.172181 2.886167 2.268787 18 H 4.502987 4.501151 2.165329 2.245470 2.885969 19 C 1.495663 2.264975 4.038854 5.058255 3.979594 20 C 2.304280 3.380001 4.446803 5.540037 4.582268 21 O 3.505894 4.566534 5.364850 6.415382 5.602646 22 O 2.505457 2.921282 4.691120 5.582464 4.614164 23 O 2.355797 3.381624 4.762325 5.815220 4.889590 16 17 18 19 20 16 C 0.000000 17 H 1.124666 0.000000 18 H 1.127229 1.798590 0.000000 19 C 4.446667 4.581782 5.540010 0.000000 20 C 4.038970 3.979531 5.058431 2.273478 0.000000 21 O 4.691335 4.614330 5.582747 3.405668 1.217557 22 O 5.364690 5.602096 6.415364 1.217548 3.405671 23 O 4.762357 4.889361 5.815379 1.409858 1.409874 21 22 23 21 O 0.000000 22 O 4.449639 0.000000 23 O 2.243353 2.243347 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051575 0.7854608 0.6147904 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 460.7704438871 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000379 0.000007 0.000013 Rot= 1.000000 -0.000005 -0.000059 0.000001 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) = -0.803277362401E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001562268 0.000068228 -0.000007000 2 1 -0.000395464 -0.000186075 0.000378448 3 6 0.001571831 -0.000056277 -0.000001428 4 1 -0.000389144 0.000182792 0.000371884 5 6 0.003374973 -0.000186150 0.002127026 6 1 0.000410399 0.000036501 0.000299512 7 6 0.003361460 0.000153156 0.002102665 8 1 0.000417724 -0.000025574 0.000303934 9 6 -0.003118893 0.000391429 -0.003005231 10 1 -0.000705440 -0.000411060 -0.000075969 11 6 -0.003418508 -0.000103000 -0.002893892 12 1 -0.000442366 0.000129039 -0.000239588 13 6 0.001948764 -0.000088198 0.000672352 14 1 -0.000134965 0.000068607 -0.000121648 15 1 0.000020416 0.000067823 0.000265793 16 6 0.001961462 0.000107323 0.000688701 17 1 0.000022611 -0.000068396 0.000276757 18 1 -0.000148746 -0.000073947 -0.000125896 19 6 -0.001699921 0.000021250 -0.000975189 20 6 -0.001718646 -0.000013020 -0.000964050 21 8 -0.000814715 -0.000091794 0.000320652 22 8 -0.000820992 0.000074216 0.000328813 23 8 -0.000844108 0.000003127 0.000273355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003418508 RMS 0.001183377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001828 at pt 22 Maximum DWI gradient std dev = 0.117754400 at pt 29 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 4.64288 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950212 -0.723835 1.413423 2 1 0 0.327538 -1.232218 2.167694 3 6 0 0.950400 0.724328 1.413189 4 1 0 0.327993 1.233118 2.167359 5 6 0 1.639947 -1.406955 0.483532 6 1 0 1.596135 -2.506639 0.432172 7 6 0 1.640028 1.406934 0.482881 8 1 0 1.596659 2.506676 0.431352 9 6 0 -0.431770 0.675631 -1.269801 10 1 0 0.174078 1.382632 -1.834164 11 6 0 -0.431986 -0.675527 -1.269923 12 1 0 0.176101 -1.383711 -1.832908 13 6 0 2.552663 -0.761296 -0.490937 14 1 0 3.594230 -1.122929 -0.261968 15 1 0 2.313729 -1.134522 -1.524002 16 6 0 2.552693 0.760886 -0.491270 17 1 0 2.313631 1.133686 -1.524422 18 1 0 3.594226 1.122566 -0.262561 19 6 0 -1.477746 -1.136705 -0.305065 20 6 0 -1.477761 1.136693 -0.304974 21 8 0 -1.878742 2.224682 0.066155 22 8 0 -1.878713 -2.224704 0.066121 23 8 0 -2.098821 -0.000008 0.251532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102316 0.000000 3 C 1.448163 2.187534 0.000000 4 H 2.187520 2.465336 1.102284 0.000000 5 C 1.344278 2.142277 2.425305 3.395067 0.000000 6 H 2.135054 2.499104 3.437806 4.313332 1.101754 7 C 2.425269 3.395047 1.344250 2.142221 2.813889 8 H 3.437813 4.313337 2.135045 2.499036 3.914218 9 C 3.326871 4.004099 3.018476 3.564000 3.421017 10 H 3.947963 4.782871 3.403137 4.007272 3.911813 11 C 3.018799 3.564266 3.327112 4.004422 2.811138 12 H 3.401962 4.006332 3.947216 4.782572 2.740307 13 C 2.489144 3.498752 2.898279 3.999173 1.483077 14 H 3.155478 4.072650 3.634329 4.703285 2.110845 15 H 3.264400 4.193223 3.733776 4.814043 2.135040 16 C 2.898309 3.999233 2.489105 3.498657 2.546150 17 H 3.733661 4.813916 3.264281 4.193076 3.307656 18 H 3.634409 4.703445 3.155399 4.072470 3.282429 19 C 3.003106 3.063121 3.508808 3.871645 3.227217 20 C 3.508491 3.871038 3.003015 3.063083 4.100243 21 O 4.302542 4.608069 3.474134 3.204362 5.073871 22 O 3.474284 3.204557 4.302937 4.608827 3.636470 23 O 3.342233 3.328249 3.342434 3.328727 4.001464 6 7 8 9 10 6 H 0.000000 7 C 3.914147 0.000000 8 H 5.013315 1.101803 0.000000 9 C 4.139559 2.810524 3.218877 0.000000 10 H 4.720694 2.741951 2.901684 1.088765 0.000000 11 C 3.219219 3.420849 4.139583 1.351158 2.218491 12 H 2.899664 3.910711 4.720166 2.219795 2.766344 13 C 2.193923 2.546065 3.527635 3.402680 3.472514 14 H 2.527621 3.282364 4.200597 4.523188 4.521844 15 H 2.494847 3.307636 4.194750 3.298339 3.318188 16 C 3.527671 1.483006 2.193859 3.085514 2.801382 17 H 4.194642 2.134870 2.494835 2.794973 2.176143 18 H 4.200732 2.110791 2.527360 4.174078 3.772927 19 C 3.445138 4.100179 4.823743 2.304201 3.378420 20 C 4.823493 3.227128 3.445445 1.495849 2.264394 21 O 5.881678 3.636497 3.505895 2.505606 2.921358 22 O 3.505431 5.073856 5.881969 3.505749 4.564855 23 O 4.468616 4.001500 4.469046 2.355844 3.380517 11 12 13 14 15 11 C 0.000000 12 H 1.090067 0.000000 13 C 3.085823 2.799345 0.000000 14 H 4.174513 3.770871 1.126085 0.000000 15 H 2.795386 2.174161 1.124104 1.797928 0.000000 16 C 3.402629 3.470948 1.522182 2.164749 2.171684 17 H 3.297944 3.316849 2.171678 2.885487 2.268208 18 H 4.523085 4.520066 2.164705 2.245495 2.885369 19 C 1.495744 2.265066 4.052120 5.072178 3.982599 20 C 2.304108 3.379686 4.458842 5.552733 4.584741 21 O 3.505627 4.566105 5.372501 6.423986 5.602648 22 O 2.505590 2.921615 4.699891 5.592375 4.614494 23 O 2.355736 3.381537 4.771491 5.825416 4.889810 16 17 18 19 20 16 C 0.000000 17 H 1.124070 0.000000 18 H 1.126016 1.797871 0.000000 19 C 4.458695 4.584326 5.552568 0.000000 20 C 4.052221 3.982677 5.072184 2.273398 0.000000 21 O 4.700110 4.614780 5.592503 3.405514 1.217474 22 O 5.372317 5.602174 6.423808 1.217495 3.405505 23 O 4.771509 4.889684 5.825397 1.409828 1.409788 21 22 23 21 O 0.000000 22 O 4.449386 0.000000 23 O 2.243222 2.243234 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2027099 0.7799392 0.6120075 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 460.2242869286 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000227 -0.000015 0.000054 Rot= 1.000000 0.000011 -0.000007 -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) = -0.810614565567E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502131 0.000074382 0.000998822 2 1 0.000594019 0.000247687 -0.000459947 3 6 0.000470924 -0.000109873 0.000994349 4 1 0.000579486 -0.000240259 -0.000444688 5 6 0.003053214 -0.000322105 0.001803717 6 1 0.000355761 -0.000022270 0.000237951 7 6 0.003090833 0.000409828 0.001854412 8 1 0.000338417 -0.000004291 0.000227256 9 6 -0.003849602 -0.000410782 -0.002349050 10 1 0.000202737 0.000569217 -0.000669351 11 6 -0.003188711 -0.000223080 -0.002593816 12 1 -0.000373538 0.000052091 -0.000308807 13 6 0.001560883 0.000106941 0.001060468 14 1 0.000529817 -0.000099028 -0.000089532 15 1 -0.000121156 -0.000051085 -0.000090986 16 6 0.001530742 -0.000157084 0.001024207 17 1 -0.000125981 0.000053165 -0.000120300 18 1 0.000567997 0.000112708 -0.000078934 19 6 -0.001595757 0.000004963 -0.000875532 20 6 -0.001551319 -0.000024127 -0.000903451 21 8 -0.000854402 -0.000021341 0.000280690 22 8 -0.000837283 0.000062565 0.000262554 23 8 -0.000879211 -0.000008222 0.000239970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849602 RMS 0.001110065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002661 at pt 22 Maximum DWI gradient std dev = 0.157431832 at pt 29 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 4.90150 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954678 -0.723703 1.415395 2 1 0 0.337110 -1.233272 2.169478 3 6 0 0.954808 0.724116 1.415291 4 1 0 0.337173 1.233902 2.169280 5 6 0 1.651937 -1.407430 0.491158 6 1 0 1.615434 -2.507677 0.445661 7 6 0 1.652710 1.407683 0.491287 8 1 0 1.616016 2.507773 0.445208 9 6 0 -0.445627 0.675473 -1.281193 10 1 0 0.162914 1.384672 -1.845481 11 6 0 -0.445056 -0.675727 -1.280858 12 1 0 0.158719 -1.382262 -1.848071 13 6 0 2.559612 -0.761267 -0.487394 14 1 0 3.604569 -1.124086 -0.269637 15 1 0 2.309401 -1.133367 -1.519579 16 6 0 2.559675 0.760843 -0.487745 17 1 0 2.308970 1.132452 -1.520095 18 1 0 3.604985 1.123696 -0.270795 19 6 0 -1.484316 -1.136711 -0.308588 20 6 0 -1.484359 1.136664 -0.308823 21 8 0 -1.881396 2.224574 0.066852 22 8 0 -1.881385 -2.224616 0.066901 23 8 0 -2.101551 -0.000035 0.252170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099860 0.000000 3 C 1.447818 2.186713 0.000000 4 H 2.186749 2.467174 1.099934 0.000000 5 C 1.344570 2.139125 2.425592 3.394309 0.000000 6 H 2.135310 2.495950 3.438181 4.313262 1.101792 7 C 2.425702 3.394373 1.344661 2.139275 2.815114 8 H 3.438178 4.313250 2.135343 2.496119 3.915638 9 C 3.345165 4.020337 3.038850 3.581952 3.446663 10 H 3.963009 4.796234 3.419951 4.021368 3.933561 11 C 3.038310 3.581543 3.344906 4.020201 2.841268 12 H 3.423077 4.024266 3.964860 4.797423 2.775306 13 C 2.489544 3.495893 2.898615 3.997231 1.482891 14 H 3.165685 4.078908 3.643633 4.710021 2.114679 15 H 3.258400 4.184381 3.728085 4.806384 2.133174 16 C 2.898591 3.997139 2.489677 3.496152 2.546301 17 H 3.727804 4.806020 3.258372 4.184467 3.305728 18 H 3.644207 4.710545 3.166384 4.079792 3.286574 19 C 3.015192 3.076967 3.519057 3.882971 3.247917 20 C 3.518919 3.882824 3.015344 3.077081 4.116884 21 O 4.307461 4.615138 3.480477 3.213049 5.084873 22 O 3.480579 3.213302 4.307803 4.615555 3.651322 23 O 3.349227 3.338265 3.349415 3.338456 4.015787 6 7 8 9 10 6 H 0.000000 7 C 3.915803 0.000000 8 H 5.015450 1.101666 0.000000 9 C 4.166826 2.842681 3.253944 0.000000 10 H 4.744420 2.771372 2.936003 1.091653 0.000000 11 C 3.253079 3.446987 4.166772 1.351200 2.221187 12 H 2.941052 3.935530 4.745020 2.218301 2.766938 13 C 2.193629 2.546494 3.527994 3.424296 3.491935 14 H 2.526387 3.286124 4.201874 4.545960 4.541160 15 H 2.496494 3.306321 4.195124 3.304378 3.324776 16 C 3.527897 1.483069 2.193778 3.109452 2.824371 17 H 4.194727 2.133563 2.496820 2.802448 2.185188 18 H 4.202201 2.114898 2.526722 4.198722 3.794152 19 C 3.472304 4.117605 4.843813 2.304093 3.381239 20 C 4.843468 3.248820 3.472870 1.495715 2.266348 21 O 5.896229 3.652035 3.529198 2.505667 2.922611 22 O 3.528644 5.085620 5.896646 3.505606 4.567639 23 O 4.487949 4.016631 4.488504 2.355757 3.383098 11 12 13 14 15 11 C 0.000000 12 H 1.088791 0.000000 13 C 3.108847 2.828668 0.000000 14 H 4.197982 3.798947 1.127383 0.000000 15 H 2.802401 2.189815 1.125375 1.799973 0.000000 16 C 3.423619 3.493991 1.522110 2.166179 2.171485 17 H 3.303242 3.324897 2.171513 2.886900 2.265819 18 H 4.545435 4.543608 2.166289 2.247783 2.886577 19 C 1.495953 2.264921 4.065253 5.089050 3.982311 20 C 2.304293 3.378458 4.470764 5.568637 4.583840 21 O 3.505873 4.564895 5.380055 6.436036 5.599581 22 O 2.505704 2.922106 4.708619 5.605365 4.611988 23 O 2.355994 3.380885 4.780467 5.839142 4.886720 16 17 18 19 20 16 C 0.000000 17 H 1.125475 0.000000 18 H 1.127564 1.800133 0.000000 19 C 4.470646 4.583217 5.568829 0.000000 20 C 4.065399 3.982028 5.089502 2.273375 0.000000 21 O 4.708843 4.611974 5.605917 3.405417 1.217505 22 O 5.379927 5.598888 6.436264 1.217454 3.405438 23 O 4.780527 4.886323 5.839590 1.409773 1.409867 21 22 23 21 O 0.000000 22 O 4.449190 0.000000 23 O 2.243144 2.243114 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1999849 0.7743990 0.6092369 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 459.6469022621 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000422 0.000032 0.000012 Rot= 1.000000 -0.000023 -0.000087 0.000007 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) = -0.817447108665E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002071923 -0.000083413 -0.000229309 2 1 -0.000608028 -0.000300282 0.000604766 3 6 0.002164827 0.000186389 -0.000238760 4 1 -0.000573776 0.000282725 0.000567622 5 6 0.002904460 0.000060495 0.001990487 6 1 0.000308329 0.000030476 0.000224501 7 6 0.002800646 -0.000294419 0.001883136 8 1 0.000349417 0.000036226 0.000250021 9 6 -0.002300078 0.000467828 -0.002853896 10 1 -0.001024748 -0.000793891 0.000189956 11 6 -0.003754379 0.000923249 -0.002321838 12 1 0.000232599 -0.000568625 -0.000600052 13 6 0.001833293 -0.000187654 0.000377193 14 1 -0.000477282 0.000141294 -0.000103982 15 1 0.000144027 0.000137168 0.000463504 16 6 0.001905940 0.000314284 0.000458592 17 1 0.000156548 -0.000143793 0.000543024 18 1 -0.000583345 -0.000177918 -0.000129023 19 6 -0.001464733 -0.000008617 -0.000808056 20 6 -0.001572286 0.000054424 -0.000738562 21 8 -0.000815579 -0.000135792 0.000155698 22 8 -0.000853174 0.000038396 0.000199500 23 8 -0.000844600 0.000021449 0.000115478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754379 RMS 0.001129894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005486 at pt 23 Maximum DWI gradient std dev = 0.242137974 at pt 38 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25835 NET REACTION COORDINATE UP TO THIS POINT = 5.15985 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961157 -0.724009 1.417404 2 1 0 0.334717 -1.231653 2.169614 3 6 0 0.961446 0.724615 1.417016 4 1 0 0.335658 1.232890 2.169110 5 6 0 1.664755 -1.407943 0.499651 6 1 0 1.635096 -2.508600 0.459540 7 6 0 1.663989 1.407565 0.498087 8 1 0 1.635602 2.508574 0.458354 9 6 0 -0.458392 0.675471 -1.291929 10 1 0 0.140154 1.380289 -1.863367 11 6 0 -0.459511 -0.674953 -1.292604 12 1 0 0.148532 -1.385026 -1.858231 13 6 0 2.566534 -0.761262 -0.484145 14 1 0 3.610462 -1.123650 -0.270808 15 1 0 2.311240 -1.133330 -1.513482 16 6 0 2.566516 0.760870 -0.484422 17 1 0 2.311651 1.132655 -1.513695 18 1 0 3.609848 1.123274 -0.270547 19 6 0 -1.490875 -1.136662 -0.312241 20 6 0 -1.490865 1.136692 -0.311772 21 8 0 -1.884283 2.224471 0.067528 22 8 0 -1.884219 -2.224468 0.067417 23 8 0 -2.104508 0.000027 0.252722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102702 0.000000 3 C 1.448624 2.187734 0.000000 4 H 2.187639 2.464543 1.102542 0.000000 5 C 1.343534 2.142162 2.425696 3.395230 0.000000 6 H 2.134587 2.499187 3.438640 4.313921 1.101788 7 C 2.425433 3.395062 1.343286 2.141796 2.815509 8 H 3.438640 4.313933 2.134486 2.498782 3.916843 9 C 3.363652 4.030934 3.058879 3.594444 3.472482 10 H 3.983161 4.808850 3.444610 4.039903 3.960114 11 C 3.060204 3.595507 3.364513 4.031826 2.874363 12 H 3.439054 4.035063 3.979781 4.807075 2.803403 13 C 2.488877 3.499245 2.898025 3.999151 1.482989 14 H 3.166794 4.086298 3.644463 4.714956 2.111919 15 H 3.252746 4.181090 3.723133 4.802437 2.132149 16 C 2.898100 3.999373 2.488580 3.498680 2.546629 17 H 3.723221 4.802602 3.252478 4.180627 3.305552 18 H 3.643789 4.714505 3.165570 4.084637 3.283847 19 C 3.028930 3.082436 3.531085 3.886914 3.269674 20 C 3.530534 3.885754 3.028587 3.082242 4.134188 21 O 4.314189 4.613840 3.488389 3.213724 5.096747 22 O 3.488554 3.213813 4.314663 4.615007 3.667255 23 O 3.358424 3.337863 3.358672 3.338698 4.031215 6 7 8 9 10 6 H 0.000000 7 C 3.916462 0.000000 8 H 5.017175 1.102091 0.000000 9 C 4.193882 2.871346 3.287639 0.000000 10 H 4.770137 2.810567 2.983250 1.086999 0.000000 11 C 3.289324 3.471702 4.194067 1.350424 2.215714 12 H 2.973946 3.955681 4.768445 2.221419 2.765332 13 C 2.193470 2.546209 3.527997 3.444836 3.517928 14 H 2.520628 3.284358 4.198190 4.564548 4.566070 15 H 2.498270 3.304768 4.196199 3.315374 3.339807 16 C 3.528178 1.482597 2.193148 3.132002 2.858742 17 H 4.196441 2.131269 2.497833 2.816263 2.213367 18 H 4.197998 2.111395 2.519524 4.218333 3.826475 19 C 3.499937 4.133146 4.863787 2.304265 3.376580 20 C 4.863611 3.268386 3.499993 1.496473 2.264289 21 O 5.911148 3.666463 3.552893 2.506130 2.922215 22 O 3.552474 5.095776 5.911317 3.505774 4.562925 23 O 4.507840 4.030253 4.508161 2.356240 3.379565 11 12 13 14 15 11 C 0.000000 12 H 1.092636 0.000000 13 C 3.133370 2.850251 0.000000 14 H 4.220198 3.817485 1.125443 0.000000 15 H 2.817083 2.204429 1.123897 1.797863 0.000000 16 C 3.445517 3.512673 1.522131 2.164917 2.170742 17 H 3.315971 3.337140 2.170682 2.884890 2.265985 18 H 4.564855 4.559936 2.164626 2.246924 2.885053 19 C 1.495995 2.267031 4.078363 5.101522 3.987364 20 C 2.303862 3.382043 4.482681 5.579816 4.588366 21 O 3.505224 4.568299 5.387830 6.443338 5.601502 22 O 2.506082 2.923160 4.717457 5.614064 4.614293 23 O 2.355768 3.383885 4.789693 5.847872 4.889048 16 17 18 19 20 16 C 0.000000 17 H 1.123647 0.000000 18 H 1.124998 1.797448 0.000000 19 C 4.482488 4.588300 5.579107 0.000000 20 C 4.078405 3.987951 5.100897 2.273354 0.000000 21 O 4.717668 4.614995 5.613591 3.405321 1.217337 22 O 5.387561 5.601385 6.442544 1.217449 3.405277 23 O 4.789648 4.889328 5.847166 1.409890 1.409687 21 22 23 21 O 0.000000 22 O 4.448939 0.000000 23 O 2.242978 2.243043 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1975427 0.7688596 0.6064380 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 459.1017157934 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000249 -0.000061 0.000070 Rot= 1.000000 0.000047 0.000005 -0.000014 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) = -0.823808697022E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9982 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309396 0.000175365 0.001494013 2 1 0.000800986 0.000347073 -0.000604583 3 6 0.000070020 -0.000434632 0.001556831 4 1 0.000727111 -0.000308797 -0.000522573 5 6 0.002723557 -0.000397764 0.001321357 6 1 0.000252138 0.000014078 0.000165275 7 6 0.002976669 0.000958968 0.001519287 8 1 0.000162664 -0.000174967 0.000108211 9 6 -0.004577029 -0.001063800 -0.001683340 10 1 0.001060877 0.001452950 -0.001124786 11 6 -0.001694787 -0.001692770 -0.002733692 12 1 -0.001406096 0.001241610 0.000443617 13 6 0.001296962 0.000154052 0.001243723 14 1 0.000780309 -0.000162727 -0.000041884 15 1 -0.000218478 -0.000145463 -0.000358459 16 6 0.001134515 -0.000447165 0.001083207 17 1 -0.000247057 0.000165849 -0.000553572 18 1 0.001044690 0.000251263 0.000016153 19 6 -0.001502800 0.000033727 -0.000811491 20 6 -0.001266688 -0.000132736 -0.000959722 21 8 -0.000866692 0.000079127 0.000204289 22 8 -0.000780115 0.000136691 0.000108638 23 8 -0.000780153 -0.000049932 0.000129501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577029 RMS 0.001146755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012880 at pt 23 Maximum DWI gradient std dev = 0.370607393 at pt 28 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41770 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966021 -0.723851 1.419969 2 1 0 0.346185 -1.233047 2.172265 3 6 0 0.965898 0.724069 1.420106 4 1 0 0.345359 1.233153 2.172331 5 6 0 1.675458 -1.407948 0.505944 6 1 0 1.654026 -2.509187 0.472554 7 6 0 1.677693 1.408873 0.507585 8 1 0 1.654267 2.509290 0.472321 9 6 0 -0.473292 0.674882 -1.303552 10 1 0 0.134231 1.386616 -1.872130 11 6 0 -0.471017 -0.675961 -1.302108 12 1 0 0.120054 -1.378194 -1.880410 13 6 0 2.573367 -0.761266 -0.480612 14 1 0 3.621049 -1.124864 -0.278385 15 1 0 2.306511 -1.132519 -1.509345 16 6 0 2.573521 0.760789 -0.481084 17 1 0 2.305264 1.131287 -1.510316 18 1 0 3.622592 1.124498 -0.280973 19 6 0 -1.497170 -1.136701 -0.315188 20 6 0 -1.497248 1.136585 -0.316084 21 8 0 -1.886952 2.224295 0.067782 22 8 0 -1.887017 -2.224368 0.067908 23 8 0 -2.107156 -0.000099 0.253018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099739 0.000000 3 C 1.447920 2.186341 0.000000 4 H 2.186580 2.466200 1.100035 0.000000 5 C 1.344147 2.138734 2.425833 3.394322 0.000000 6 H 2.135034 2.495596 3.438796 4.313578 1.101954 7 C 2.426403 3.394674 1.344732 2.139479 2.816822 8 H 3.438738 4.313464 2.135219 2.496357 3.917440 9 C 3.383141 4.048832 3.080909 3.614363 3.497083 10 H 3.997982 4.823348 3.459690 4.052874 3.979976 11 C 3.078486 3.612400 3.381606 4.047581 2.900382 12 H 3.469341 4.061573 4.003544 4.826448 2.848658 13 C 2.489411 3.495808 2.898777 3.997478 1.482475 14 H 3.177167 4.091714 3.654210 4.721906 2.116750 15 H 3.247277 4.172198 3.718313 4.795546 2.129667 16 C 2.898657 3.997082 2.490045 3.496919 2.546402 17 H 3.717752 4.794733 3.247630 4.172948 3.302980 18 H 3.656086 4.723477 3.179943 4.095212 3.289962 19 C 3.041139 3.097525 3.541244 3.898573 3.288374 20 C 3.541582 3.899395 3.041647 3.097860 4.149271 21 O 4.319656 4.622658 3.495456 3.224081 5.106461 22 O 3.495632 3.224628 4.319819 4.622396 3.680984 23 O 3.366008 3.350008 3.366032 3.349553 4.044031 6 7 8 9 10 6 H 0.000000 7 C 3.918288 0.000000 8 H 5.018477 1.101231 0.000000 9 C 4.221177 2.906148 3.323445 0.000000 10 H 4.794226 2.836515 3.011206 1.094957 0.000000 11 C 3.320535 3.498353 4.220338 1.350846 2.223842 12 H 3.027979 3.987041 4.796007 2.213582 2.764859 13 C 2.192930 2.547208 3.528365 3.467259 3.535408 14 H 2.519810 3.288495 4.199865 4.588429 4.583171 15 H 2.499776 3.304859 4.197046 3.322101 3.346110 16 C 3.528121 1.483235 2.193460 3.157040 2.876944 17 H 4.196300 2.131390 2.500708 2.823372 2.215737 18 H 4.200800 2.117859 2.521786 4.245479 3.843066 19 C 3.526229 4.151705 4.883132 2.303698 3.384179 20 C 4.883046 3.291326 3.526748 1.495577 2.268374 21 O 5.925219 3.683074 3.575627 2.505928 2.924063 22 O 3.575450 5.108905 5.925518 3.505021 4.570382 23 O 4.526612 4.046614 4.526968 2.355424 3.385712 11 12 13 14 15 11 C 0.000000 12 H 1.084864 0.000000 13 C 3.154427 2.891155 0.000000 14 H 4.241996 3.858449 1.127270 0.000000 15 H 2.822420 2.231287 1.125759 1.800926 0.000000 16 C 3.465190 3.543002 1.522055 2.166584 2.170997 17 H 3.319222 3.348075 2.171158 2.887760 2.263806 18 H 4.587156 4.592324 2.167218 2.249363 2.887056 19 C 1.496423 2.263548 4.091160 5.118365 3.986730 20 C 2.304499 3.374448 4.494310 5.595761 4.587079 21 O 3.506131 4.560861 5.395253 6.455600 5.598274 22 O 2.505906 2.922377 4.726158 5.627399 4.611457 23 O 2.356302 3.378036 4.798426 5.861725 4.885567 16 17 18 19 20 16 C 0.000000 17 H 1.126299 0.000000 18 H 1.128219 1.801856 0.000000 19 C 4.494276 4.585914 5.596977 0.000000 20 C 4.091407 3.985640 5.119975 2.273287 0.000000 21 O 4.726407 4.610829 5.629055 3.405128 1.217512 22 O 5.395271 5.597002 6.456966 1.217277 3.405199 23 O 4.798604 4.884551 5.863436 1.409541 1.409935 21 22 23 21 O 0.000000 22 O 4.448664 0.000000 23 O 2.242929 2.242789 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1947675 0.7633684 0.6036854 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 458.5184391922 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000457 0.000095 0.000019 Rot= 1.000000 -0.000077 -0.000101 0.000023 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) = -0.829549145364E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9982 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002135326 -0.000090810 -0.000259579 2 1 -0.000621177 -0.000354130 0.000668908 3 6 0.002681201 0.000667868 -0.000463042 4 1 -0.000487392 0.000274125 0.000507738 5 6 0.002728921 -0.000119685 0.002130105 6 1 0.000096459 0.000136928 0.000080195 7 6 0.002153578 -0.001117988 0.001802577 8 1 0.000275452 0.000258423 0.000198974 9 6 -0.000374159 0.001981458 -0.003318407 10 1 -0.002304814 -0.002333445 0.001186767 11 6 -0.005548737 0.002994592 -0.001414420 12 1 0.002067255 -0.002496930 -0.001667133 13 6 0.001672352 -0.000072210 0.000085316 14 1 -0.000607379 0.000135382 -0.000062351 15 1 0.000209324 0.000186920 0.000464248 16 6 0.002005555 0.000662724 0.000377152 17 1 0.000269601 -0.000234487 0.000872827 18 1 -0.001168844 -0.000323805 -0.000177203 19 6 -0.001103068 0.000045296 -0.000774389 20 6 -0.001587854 0.000157649 -0.000506277 21 8 -0.000735286 -0.000277983 -0.000018925 22 8 -0.000927603 -0.000186215 0.000184781 23 8 -0.000828709 0.000106324 0.000102138 ------------------------------------------------------------------- Cartesian Forces: Max 0.005548737 RMS 0.001398867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000030998 at pt 23 Maximum DWI gradient std dev = 0.535770297 at pt 27 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25707 NET REACTION COORDINATE UP TO THIS POINT = 5.67477 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973375 -0.723917 1.423190 2 1 0 0.351193 -1.232199 2.176643 3 6 0 0.974102 0.724671 1.422633 4 1 0 0.352814 1.233623 2.175884 5 6 0 1.688869 -1.408938 0.515715 6 1 0 1.673454 -2.509948 0.487312 7 6 0 1.686594 1.407714 0.512745 8 1 0 1.675363 2.510273 0.487024 9 6 0 -0.483808 0.676001 -1.312746 10 1 0 0.100528 1.377146 -1.897023 11 6 0 -0.487184 -0.674191 -1.315082 12 1 0 0.116955 -1.387275 -1.888629 13 6 0 2.579411 -0.761178 -0.478148 14 1 0 3.627615 -1.125260 -0.284054 15 1 0 2.304634 -1.131279 -1.504430 16 6 0 2.579311 0.760857 -0.478250 17 1 0 2.305619 1.130967 -1.504011 18 1 0 3.625856 1.124744 -0.282654 19 6 0 -1.503235 -1.136608 -0.319353 20 6 0 -1.503227 1.136721 -0.318157 21 8 0 -1.889891 2.224231 0.068018 22 8 0 -1.889654 -2.224231 0.068001 23 8 0 -2.109833 0.000107 0.253404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101432 0.000000 3 C 1.448588 2.187667 0.000000 4 H 2.187146 2.465823 1.101099 0.000000 5 C 1.343389 2.139928 2.426042 3.394750 0.000000 6 H 2.134452 2.496969 3.438994 4.313895 1.101484 7 C 2.425169 3.394259 1.342419 2.138998 2.816655 8 H 3.439357 4.314433 2.134363 2.496241 3.919339 9 C 3.401249 4.063777 3.100027 3.630623 3.522892 10 H 4.024940 4.844199 3.494134 4.083237 4.013278 11 C 3.103842 3.634059 3.404006 4.065981 2.937155 12 H 3.484486 4.074966 4.019885 4.842004 2.872674 13 C 2.489142 3.497818 2.897884 3.997606 1.483383 14 H 3.181312 4.098951 3.657343 4.726515 2.116327 15 H 3.241782 4.168502 3.712488 4.790310 2.130081 16 C 2.898112 3.998154 2.488245 3.496459 2.547325 17 H 3.712677 4.790777 3.240873 4.167207 3.303149 18 H 3.655558 4.725118 3.178028 4.095005 3.287682 19 C 3.056201 3.110954 3.554726 3.910131 3.310745 20 C 3.553565 3.908284 3.055699 3.110389 4.167158 21 O 4.327396 4.627706 3.505156 3.233285 5.119362 22 O 3.504913 3.232939 4.328066 4.629103 3.697429 23 O 3.376208 3.357689 3.376795 3.358887 4.060093 6 7 8 9 10 6 H 0.000000 7 C 3.917767 0.000000 8 H 5.020221 1.102916 0.000000 9 C 4.247853 2.928902 3.356448 0.000000 10 H 4.823759 2.885051 3.073721 1.083712 0.000000 11 C 3.359611 3.521448 4.250295 1.350198 2.211797 12 H 3.054207 4.005287 4.823198 2.224784 2.764482 13 C 2.193415 2.546190 3.528633 3.485017 3.567982 14 H 2.516170 3.289135 4.197970 4.605056 4.615631 15 H 2.503228 3.301129 4.197949 3.328425 3.362203 16 C 3.528604 1.482376 2.193020 3.175891 2.921831 17 H 4.197768 2.127695 2.502784 2.832751 2.253328 18 H 4.197106 2.115057 2.513269 4.260492 3.885593 19 C 3.553607 4.164249 4.904433 2.304694 3.373434 20 C 4.902885 3.307385 3.555052 1.496893 2.263328 21 O 5.940175 3.695365 3.601169 2.506111 2.922448 22 O 3.599055 5.116481 5.941418 3.506310 4.559831 23 O 4.546246 4.057274 4.547881 2.356611 3.377317 11 12 13 14 15 11 C 0.000000 12 H 1.096553 0.000000 13 C 3.179942 2.906053 0.000000 14 H 4.265918 3.868856 1.126481 0.000000 15 H 2.835319 2.235863 1.125047 1.799898 0.000000 16 C 3.487555 3.559050 1.522034 2.166585 2.169947 17 H 3.330771 3.358530 2.169693 2.885572 2.262246 18 H 4.606427 4.604539 2.165632 2.250005 2.885828 19 C 1.495883 2.269466 4.102946 5.130984 3.988020 20 C 2.303390 3.385548 4.505059 5.607430 4.588124 21 O 3.504483 4.571528 5.402372 6.464202 5.596970 22 O 2.506484 2.924957 4.734062 5.636660 4.610763 23 O 2.355380 3.386993 4.806634 5.871424 4.884417 16 17 18 19 20 16 C 0.000000 17 H 1.124311 0.000000 18 H 1.125135 1.798549 0.000000 19 C 4.504753 4.588320 5.605589 0.000000 20 C 4.102929 3.989184 5.129220 2.273330 0.000000 21 O 4.734304 4.611811 5.635184 3.405114 1.217093 22 O 5.401924 5.597221 6.462154 1.217492 3.405062 23 O 4.806468 4.885035 5.869437 1.410012 1.409449 21 22 23 21 O 0.000000 22 O 4.448462 0.000000 23 O 2.242648 2.242885 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1920418 0.7580126 0.6010407 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 457.9711533899 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000494 -0.000086 0.000024 Rot= 1.000000 0.000079 -0.000117 -0.000024 Ang= 0.02 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) = -0.835021783633E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9982 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001347182 -0.000037207 0.001149333 2 1 0.000083015 0.000134224 -0.000105126 3 6 0.000407631 -0.000879576 0.001583625 4 1 -0.000046344 -0.000013807 0.000094491 5 6 0.002752174 0.000234033 0.000886640 6 1 0.000143619 -0.000123300 0.000075705 7 6 0.003748712 0.001842207 0.001242992 8 1 -0.000132778 -0.000701578 -0.000118475 9 6 -0.006284151 -0.003050562 -0.001063224 10 1 0.002658973 0.003078348 -0.001957755 11 6 0.000336608 -0.003389035 -0.003528246 12 1 -0.002820585 0.003065120 0.001759533 13 6 0.001332049 -0.000372908 0.000930209 14 1 -0.000129188 0.000075816 -0.000045616 15 1 -0.000025821 -0.000044769 0.000126708 16 6 0.000829302 -0.000449228 0.000529837 17 1 -0.000097534 0.000117860 -0.000440924 18 1 0.000654974 0.000202151 0.000131565 19 6 -0.001581319 -0.000026736 -0.000642408 20 6 -0.000826999 -0.000295152 -0.000948115 21 8 -0.000997521 0.000454039 0.000271065 22 8 -0.000639145 0.000352237 -0.000075089 23 8 -0.000712853 -0.000172177 0.000143276 ------------------------------------------------------------------- Cartesian Forces: Max 0.006284151 RMS 0.001527796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000051095 at pt 23 Maximum DWI gradient std dev = 0.605459875 at pt 27 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25667 NET REACTION COORDINATE UP TO THIS POINT = 5.93144 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979634 -0.724233 1.425648 2 1 0 0.353497 -1.231475 2.177649 3 6 0 0.979121 0.724492 1.425797 4 1 0 0.353225 1.232096 2.177894 5 6 0 1.698826 -1.408246 0.520523 6 1 0 1.693013 -2.510477 0.499789 7 6 0 1.701806 1.409747 0.522581 8 1 0 1.691251 2.509716 0.497730 9 6 0 -0.500868 0.673902 -1.326457 10 1 0 0.097158 1.385675 -1.905859 11 6 0 -0.497351 -0.676087 -1.323833 12 1 0 0.085243 -1.378260 -1.911116 13 6 0 2.585992 -0.761267 -0.474680 14 1 0 3.633025 -1.124617 -0.283723 15 1 0 2.306912 -1.132141 -1.498281 16 6 0 2.586240 0.760838 -0.475115 17 1 0 2.306298 1.131191 -1.499260 18 1 0 3.634699 1.124293 -0.285562 19 6 0 -1.509358 -1.136702 -0.321488 20 6 0 -1.509328 1.136561 -0.322565 21 8 0 -1.892396 2.224157 0.068608 22 8 0 -1.892693 -2.224133 0.068334 23 8 0 -2.112339 -0.000147 0.254186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102202 0.000000 3 C 1.448725 2.186892 0.000000 4 H 2.187575 2.463571 1.102297 0.000000 5 C 1.343266 2.141782 2.426122 3.395428 0.000000 6 H 2.134665 2.499073 3.439790 4.314849 1.102441 7 C 2.427124 3.396063 1.344487 2.142497 2.817996 8 H 3.438874 4.313726 2.134353 2.499115 3.918036 9 C 3.423558 4.079113 3.125353 3.649868 3.547580 10 H 4.040967 4.856977 3.509267 4.094655 4.032203 11 C 3.121450 3.645926 3.420827 4.077590 2.959881 12 H 3.515918 4.100184 4.044202 4.858577 2.918461 13 C 2.488575 3.498569 2.898504 3.999362 1.481916 14 H 3.181625 4.101838 3.658533 4.729772 2.113855 15 H 3.236884 4.163912 3.709494 4.787564 2.126399 16 C 2.898192 3.998952 2.489501 3.499557 2.546316 17 H 3.709141 4.786992 3.237709 4.164870 3.301104 18 H 3.659871 4.731104 3.184444 4.104669 3.288028 19 C 3.068828 3.118477 3.565049 3.915014 3.327937 20 C 3.565633 3.915199 3.069031 3.119380 4.180801 21 O 4.333950 4.629631 3.512345 3.236679 5.127909 22 O 3.513156 3.237275 4.334098 4.630325 3.710681 23 O 3.384808 3.360986 3.384509 3.361262 4.071690 6 7 8 9 10 6 H 0.000000 7 C 3.920300 0.000000 8 H 5.020194 1.100300 0.000000 9 C 4.276512 2.968532 3.391645 0.000000 10 H 4.849113 2.910807 3.095454 1.095428 0.000000 11 C 3.389436 3.549118 4.272869 1.349996 2.223299 12 H 3.111158 4.038457 4.847489 2.212853 2.763965 13 C 2.192427 2.547473 3.527814 3.509122 3.584958 14 H 2.509610 3.286751 4.193987 4.627205 4.629821 15 H 2.503791 3.303215 4.198359 3.342893 3.374689 16 C 3.528427 1.482803 2.192260 3.203526 2.938193 17 H 4.199293 2.128579 2.503314 2.849413 2.260615 18 H 4.195053 2.114392 2.511958 4.288266 3.899728 19 C 3.580076 4.184307 4.920506 2.303324 3.384303 20 C 4.922615 3.331709 3.578008 1.496278 2.269290 21 O 5.954648 3.713171 3.620526 2.507160 2.925730 22 O 3.622904 5.131456 5.953012 3.504457 4.570301 23 O 4.565390 4.075234 4.563553 2.355762 3.386469 11 12 13 14 15 11 C 0.000000 12 H 1.085064 0.000000 13 C 3.199269 2.949199 0.000000 14 H 4.282874 3.911457 1.124618 0.000000 15 H 2.846455 2.273064 1.123918 1.798272 0.000000 16 C 3.506225 3.590658 1.522105 2.165024 2.169853 17 H 3.340281 3.376397 2.170113 2.885551 2.263332 18 H 4.625280 4.637223 2.165845 2.248911 2.885342 19 C 1.497003 2.264513 4.115376 5.142536 3.993592 20 C 2.304849 3.374977 4.516253 5.617671 4.592712 21 O 3.506630 4.561553 5.409610 6.470603 5.599469 22 O 2.506302 2.923345 4.742727 5.645036 4.613394 23 O 2.356952 3.378918 4.815066 5.879029 4.886955 16 17 18 19 20 16 C 0.000000 17 H 1.124457 0.000000 18 H 1.125742 1.799378 0.000000 19 C 4.516435 4.592354 5.619138 0.000000 20 C 4.115595 3.992949 5.144175 2.273262 0.000000 21 O 4.742902 4.613222 5.646584 3.405035 1.217630 22 O 5.409827 5.598845 6.472191 1.217133 3.405001 23 O 4.815353 4.886599 5.880828 1.409519 1.410094 21 22 23 21 O 0.000000 22 O 4.448290 0.000000 23 O 2.242842 2.242521 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1893086 0.7525721 0.5982697 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 457.4039226871 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000381 0.000014 0.000087 Rot= 1.000000 -0.000046 -0.000019 0.000012 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) = -0.840682987272E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9982 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665023 0.000293654 0.001113794 2 1 0.000604929 0.000162470 -0.000450377 3 6 0.001939128 0.000744077 0.000433070 4 1 0.000606884 -0.000256245 -0.000559595 5 6 0.002326902 -0.000941898 0.002257652 6 1 -0.000183290 0.000427427 -0.000125346 7 6 0.000957999 -0.001712310 0.002068810 8 1 0.000139908 0.000871562 0.000102242 9 6 -0.000180372 0.002954995 -0.003118938 10 1 -0.002279130 -0.002527362 0.001515305 11 6 -0.005707690 0.002435389 -0.001214690 12 1 0.002109685 -0.002433897 -0.001498636 13 6 0.000901248 0.000700062 0.000772215 14 1 0.001026311 -0.000298810 0.000067593 15 1 -0.000223048 -0.000149686 -0.000696430 16 6 0.001415338 0.000031499 0.001236638 17 1 -0.000198330 0.000096417 -0.000242669 18 1 0.000410956 0.000048200 -0.000118514 19 6 -0.000836626 0.000176292 -0.000855078 20 6 -0.001661558 0.000203504 -0.000609511 21 8 -0.000447608 -0.000693391 -0.000252201 22 8 -0.000920437 -0.000341385 0.000186907 23 8 -0.000466223 0.000209436 -0.000012243 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707690 RMS 0.001357790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000048363 at pt 24 Maximum DWI gradient std dev = 0.565152746 at pt 27 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25695 NET REACTION COORDINATE UP TO THIS POINT = 6.18839 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986897 -0.723968 1.430398 2 1 0 0.366282 -1.232420 2.182792 3 6 0 0.987974 0.724610 1.429999 4 1 0 0.366781 1.233277 2.182105 5 6 0 1.712261 -1.409527 0.530884 6 1 0 1.703529 -2.508931 0.508298 7 6 0 1.710047 1.408141 0.528492 8 1 0 1.707213 2.510354 0.509640 9 6 0 -0.511411 0.676052 -1.334582 10 1 0 0.071901 1.379727 -1.923787 11 6 0 -0.513985 -0.674143 -1.336662 12 1 0 0.078430 -1.383229 -1.921159 13 6 0 2.592316 -0.761267 -0.471662 14 1 0 3.645560 -1.126537 -0.295446 15 1 0 2.298851 -1.130416 -1.495697 16 6 0 2.592120 0.760790 -0.471931 17 1 0 2.298379 1.129510 -1.495918 18 1 0 3.644820 1.126182 -0.296010 19 6 0 -1.515717 -1.136614 -0.326272 20 6 0 -1.515936 1.136634 -0.325613 21 8 0 -1.895836 2.223904 0.067842 22 8 0 -1.895374 -2.224084 0.068433 23 8 0 -2.114957 0.000085 0.254074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099901 0.000000 3 C 1.448579 2.187045 0.000000 4 H 2.186417 2.465697 1.100130 0.000000 5 C 1.343603 2.138183 2.426426 3.394298 0.000000 6 H 2.133054 2.494321 3.437636 4.311919 1.099670 7 C 2.425339 3.393372 1.342132 2.137610 2.817670 8 H 3.439112 4.313455 2.133833 2.494960 3.919942 9 C 3.442398 4.096893 3.145381 3.667261 3.574119 10 H 4.063658 4.875856 3.537831 4.119071 4.061544 11 C 3.148294 3.670573 3.444823 4.098258 2.997448 12 H 3.534526 4.116797 4.062083 4.875041 2.946628 13 C 2.489296 3.496190 2.897940 3.996710 1.483185 14 H 3.195166 4.111756 3.669696 4.738921 2.121450 15 H 3.232407 4.156502 3.703946 4.779767 2.128150 16 C 2.898294 3.996848 2.488359 3.495610 2.547561 17 H 3.703875 4.779605 3.231423 4.155682 3.301238 18 H 3.669891 4.738806 3.193619 4.110726 3.293685 19 C 3.085327 3.137914 3.580099 3.930920 3.350976 20 C 3.579049 3.930300 3.085693 3.137294 4.199736 21 O 4.342426 4.640730 3.524162 3.251290 5.141459 22 O 3.523179 3.251001 4.343082 4.640938 3.727251 23 O 3.395510 3.375732 3.396456 3.375957 4.087937 6 7 8 9 10 6 H 0.000000 7 C 3.917129 0.000000 8 H 5.019286 1.102379 0.000000 9 C 4.294913 2.990297 3.418788 0.000000 10 H 4.868152 2.949238 3.142313 1.087462 0.000000 11 C 3.418726 3.572258 4.299253 1.350200 2.215031 12 H 3.132158 4.056441 4.870494 2.220952 2.762965 13 C 2.191938 2.546573 3.528437 3.527555 3.611789 14 H 2.515652 3.293884 4.199087 4.648607 4.658744 15 H 2.504138 3.299743 4.198407 3.344677 3.382808 16 C 3.527253 1.482552 2.192605 3.222305 2.973630 17 H 4.196305 2.126501 2.505688 2.850715 2.280984 18 H 4.198758 2.121945 2.513827 4.307611 3.934425 19 C 3.597680 4.196659 4.938259 2.304578 3.377063 20 C 4.934622 3.348160 3.601867 1.496403 2.265938 21 O 5.962311 3.725596 3.641319 2.505847 2.924245 22 O 3.636856 5.138461 5.965586 3.506365 4.563614 23 O 4.576092 4.085166 4.579929 2.356293 3.380656 11 12 13 14 15 11 C 0.000000 12 H 1.093341 0.000000 13 C 3.225667 2.967744 0.000000 14 H 4.311683 3.928518 1.128626 0.000000 15 H 2.854037 2.274907 1.127404 1.803952 0.000000 16 C 3.529119 3.607730 1.522057 2.168614 2.170429 17 H 3.344835 3.379773 2.170376 2.888906 2.259926 18 H 4.649709 4.653751 2.168198 2.252719 2.888445 19 C 1.496073 2.268433 4.127706 5.161379 3.989802 20 C 2.303267 3.381934 4.527813 5.635947 4.589249 21 O 3.504401 4.567851 5.417179 6.485716 5.593883 22 O 2.506959 2.925990 4.750885 5.660298 4.608052 23 O 2.355448 3.384692 4.823357 5.895321 4.880720 16 17 18 19 20 16 C 0.000000 17 H 1.127291 0.000000 18 H 1.128113 1.803522 0.000000 19 C 4.527216 4.588106 5.634918 0.000000 20 C 4.127807 3.989820 5.160851 2.273248 0.000000 21 O 4.751190 4.608090 5.660058 3.404835 1.217082 22 O 5.416556 5.592974 6.484664 1.217589 3.404948 23 O 4.823103 4.880124 5.894550 1.409955 1.409471 21 22 23 21 O 0.000000 22 O 4.447989 0.000000 23 O 2.242336 2.242679 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1864935 0.7471149 0.5955703 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 456.8401359656 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000341 0.000039 -0.000043 Rot= 1.000000 0.000019 -0.000168 -0.000003 Ang= 0.02 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) = -0.846092376399E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9982 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002551949 -0.000027002 0.000386852 2 1 -0.000597354 -0.000230225 0.000561534 3 6 0.000947640 -0.001055872 0.001375282 4 1 -0.000452233 0.000247495 0.000547728 5 6 0.002082266 0.001700204 0.000714391 6 1 0.000255571 -0.001320232 0.000133749 7 6 0.003815156 0.001368687 0.000531779 8 1 -0.000085115 -0.000372296 -0.000081917 9 6 -0.004195512 -0.001783190 -0.001931274 10 1 0.001083669 0.001309771 -0.000745518 11 6 -0.000838118 -0.001469940 -0.002850225 12 1 -0.001420454 0.001508387 0.000921997 13 6 0.002053172 -0.000782330 -0.000053934 14 1 -0.001704948 0.000464621 -0.000153804 15 1 0.000459325 0.000332960 0.001263232 16 6 0.001686367 0.000333777 -0.000577752 17 1 0.000510665 -0.000346428 0.001073331 18 1 -0.001491034 -0.000326175 -0.000012193 19 6 -0.001664889 -0.000324869 -0.000449023 20 6 -0.000951702 -0.000086618 -0.000660061 21 8 -0.000955049 0.000435046 0.000178389 22 8 -0.000468611 0.000636734 -0.000274616 23 8 -0.000620763 -0.000212506 0.000102052 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195512 RMS 0.001240157 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= -0.0000047969 Current lowest Hessian eigenvalue = 0.0001470571 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000032069 at pt 23 Maximum DWI gradient std dev = 0.521529981 at pt 27 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25736 NET REACTION COORDINATE UP TO THIS POINT = 6.44575 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995949 -0.724232 1.433990 2 1 0 0.370794 -1.231942 2.186017 3 6 0 0.995094 0.724446 1.433908 4 1 0 0.371123 1.232567 2.186060 5 6 0 1.721444 -1.408502 0.535339 6 1 0 1.724152 -2.512249 0.521211 7 6 0 1.723703 1.409724 0.536078 8 1 0 1.721688 2.510716 0.518592 9 6 0 -0.527310 0.674504 -1.347741 10 1 0 0.060544 1.382277 -1.935115 11 6 0 -0.526188 -0.675418 -1.346847 12 1 0 0.058357 -1.381269 -1.936005 13 6 0 2.598855 -0.761166 -0.468453 14 1 0 3.646222 -1.125347 -0.289730 15 1 0 2.306973 -1.131111 -1.487922 16 6 0 2.599208 0.760805 -0.468859 17 1 0 2.307794 1.130225 -1.488359 18 1 0 3.646519 1.124693 -0.289926 19 6 0 -1.522648 -1.136630 -0.329439 20 6 0 -1.522482 1.136637 -0.329652 21 8 0 -1.898726 2.223987 0.068409 22 8 0 -1.898907 -2.223830 0.067940 23 8 0 -2.117630 -0.000066 0.254887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101877 0.000000 3 C 1.448679 2.186978 0.000000 4 H 2.187483 2.464509 1.101480 0.000000 5 C 1.342439 2.140133 2.425795 3.394627 0.000000 6 H 2.135521 2.498468 3.441037 4.315791 1.103841 7 C 2.426858 3.395741 1.344088 2.140863 2.818227 8 H 3.439410 4.314245 2.134596 2.497626 3.919254 9 C 3.466238 4.114434 3.171400 3.688681 3.597471 10 H 4.082062 4.890207 3.557588 4.135572 4.080463 11 C 3.170542 3.687197 3.465042 4.114244 3.021901 12 H 3.559163 4.136542 4.082625 4.890949 2.978949 13 C 2.487964 3.497442 2.897943 3.998025 1.482057 14 H 3.186856 4.107203 3.663488 4.734508 2.113216 15 H 3.228297 4.154128 3.701514 4.778350 2.124470 16 C 2.897690 3.998154 2.488980 3.497930 2.546522 17 H 3.701361 4.778372 3.229161 4.154819 3.299135 18 H 3.662777 4.734385 3.187767 4.107355 3.286952 19 C 3.102109 3.149877 3.593330 3.940457 3.368366 20 C 3.593851 3.939956 3.101328 3.150199 4.212956 21 O 4.351545 4.645258 3.533752 3.258769 5.149624 22 O 3.534837 3.259085 4.351258 4.646090 3.740343 23 O 3.407209 3.382165 3.406473 3.382707 4.098883 6 7 8 9 10 6 H 0.000000 7 C 3.922001 0.000000 8 H 5.022967 1.101133 0.000000 9 C 4.326368 3.025951 3.451502 0.000000 10 H 4.895760 2.978866 3.170718 1.091569 0.000000 11 C 3.453639 3.599338 4.322529 1.349923 2.219104 12 H 3.176775 4.083407 4.892777 2.217040 2.763547 13 C 2.193361 2.547104 3.528300 3.550663 3.631593 14 H 2.505090 3.287038 4.192633 4.666607 4.674671 15 H 2.506758 3.300397 4.198996 3.363489 3.400521 16 C 3.529709 1.482397 2.192553 3.248845 2.996822 17 H 4.200789 2.125471 2.505420 2.874939 2.305050 18 H 4.192945 2.112049 2.505941 4.329260 3.953759 19 C 3.627346 4.215665 4.954595 2.303876 3.380767 20 C 4.957718 3.370724 3.623844 1.496809 2.267999 21 O 5.980151 3.742156 3.659545 2.507421 2.925974 22 O 3.662676 5.152200 5.977267 3.505106 4.566802 23 O 4.597965 4.101514 4.594990 2.356391 3.383995 11 12 13 14 15 11 C 0.000000 12 H 1.089507 0.000000 13 C 3.247280 2.998727 0.000000 14 H 4.327694 3.955817 1.123185 0.000000 15 H 2.873040 2.306432 1.123108 1.797021 0.000000 16 C 3.549887 3.632757 1.521972 2.164693 2.168696 17 H 3.363306 3.401170 2.168475 2.883696 2.261337 18 H 4.665723 4.675931 2.164702 2.250040 2.884134 19 C 1.496919 2.267262 4.140904 5.169034 4.001013 20 C 2.304524 3.379242 4.539421 5.642133 4.598804 21 O 3.506188 4.565711 5.424721 6.487892 5.600602 22 O 2.506703 2.925164 4.759934 5.664190 4.615643 23 O 2.356764 3.382698 4.831949 5.897869 4.888124 16 17 18 19 20 16 C 0.000000 17 H 1.122842 0.000000 18 H 1.123073 1.796791 0.000000 19 C 4.539757 4.599349 5.642290 0.000000 20 C 4.141129 4.001707 5.169168 2.273268 0.000000 21 O 4.760353 4.616779 5.664503 3.404918 1.217514 22 O 5.424872 5.600722 6.487867 1.217162 3.404778 23 O 4.832317 4.888849 5.898078 1.409688 1.409958 21 22 23 21 O 0.000000 22 O 4.447817 0.000000 23 O 2.242566 2.242301 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837616 0.7415586 0.5926925 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 456.2785589271 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000522 -0.000014 0.000168 Rot= 1.000000 -0.000016 0.000023 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) = -0.851286281816E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9982 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000440370 0.000395178 0.001606984 2 1 0.000432980 0.000168309 -0.000226143 3 6 0.002197932 0.000685184 0.000364988 4 1 0.000234742 -0.000127274 -0.000161194 5 6 0.002367679 -0.002020244 0.001319381 6 1 -0.000221693 0.001377659 -0.000111414 7 6 0.000485296 -0.000973159 0.001982320 8 1 0.000077477 0.000316722 0.000042641 9 6 -0.001867578 0.000697766 -0.002014629 10 1 -0.000720955 -0.000692830 0.000345206 11 6 -0.003136635 0.000532649 -0.001742817 12 1 0.000160672 -0.000297848 -0.000219108 13 6 0.000285144 0.000697663 0.001274677 14 1 0.001846182 -0.000482784 0.000139396 15 1 -0.000446575 -0.000354077 -0.001255492 16 6 0.000412323 -0.000578576 0.001795580 17 1 -0.000558648 0.000438689 -0.001315039 18 1 0.002007310 0.000462756 0.000056921 19 6 -0.000995681 0.000204696 -0.000822864 20 6 -0.001417219 0.000143798 -0.000640063 21 8 -0.000469823 -0.000558164 -0.000282654 22 8 -0.000786835 -0.000180724 0.000020029 23 8 -0.000326463 0.000144610 -0.000156706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003136635 RMS 0.001030988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000022999 at pt 23 Maximum DWI gradient std dev = 0.482080677 at pt 55 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 6.70352 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003834 -0.724038 1.439564 2 1 0 0.378962 -1.231001 2.191470 3 6 0 1.005200 0.724839 1.439313 4 1 0 0.379783 1.232207 2.191018 5 6 0 1.734053 -1.409563 0.544131 6 1 0 1.729119 -2.508445 0.525395 7 6 0 1.732594 1.408636 0.542998 8 1 0 1.731849 2.509753 0.525995 9 6 0 -0.540288 0.674829 -1.357513 10 1 0 0.043249 1.380850 -1.948173 11 6 0 -0.540513 -0.674540 -1.357693 12 1 0 0.042979 -1.380528 -1.948332 13 6 0 2.605769 -0.761347 -0.464858 14 1 0 3.660143 -1.126905 -0.299578 15 1 0 2.300810 -1.129899 -1.485655 16 6 0 2.605312 0.760823 -0.465205 17 1 0 2.299032 1.128993 -1.486353 18 1 0 3.660309 1.126978 -0.301482 19 6 0 -1.529263 -1.136529 -0.333573 20 6 0 -1.529362 1.136586 -0.333455 21 8 0 -1.901984 2.223736 0.067518 22 8 0 -1.901804 -2.223780 0.067630 23 8 0 -2.120380 0.000031 0.254556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101289 0.000000 3 C 1.448878 2.187058 0.000000 4 H 2.186553 2.463208 1.101648 0.000000 5 C 1.343490 2.140533 2.426572 3.394883 0.000000 6 H 2.132100 2.496116 3.437067 4.311320 1.099052 7 C 2.425535 3.393738 1.341663 2.139437 2.818200 8 H 3.438317 4.312464 2.132624 2.496499 3.919359 9 C 3.487805 4.131887 3.195821 3.708001 3.624027 10 H 4.102443 4.906232 3.582005 4.155508 4.105704 11 C 3.195638 3.708320 3.488658 4.132309 3.054643 12 H 3.582187 4.156104 4.102997 4.906530 3.012133 13 C 2.488858 3.497903 2.897661 3.997867 1.482610 14 H 3.200453 4.120960 3.674429 4.746498 2.121689 15 H 3.225489 4.150298 3.697851 4.773658 2.125902 16 C 2.897878 3.997739 2.487739 3.497242 2.547240 17 H 3.697601 4.773114 3.224417 4.149364 3.299445 18 H 3.676189 4.747853 3.200263 4.121344 3.295385 19 C 3.119414 3.166400 3.609892 3.953343 3.390301 20 C 3.608684 3.952520 3.120297 3.166535 4.231184 21 O 4.360695 4.652858 3.546862 3.270908 5.162246 22 O 3.546006 3.270811 4.361943 4.653844 3.756257 23 O 3.418952 3.393197 3.420270 3.393959 4.114300 6 7 8 9 10 6 H 0.000000 7 C 3.917121 0.000000 8 H 5.018198 1.101249 0.000000 9 C 4.339215 3.052278 3.475220 0.000000 10 H 4.907883 3.010081 3.201140 1.089889 0.000000 11 C 3.472817 3.622052 4.341846 1.349370 2.216771 12 H 3.199155 4.103773 4.910077 2.216700 2.761378 13 C 2.191225 2.546965 3.527835 3.571709 3.654550 14 H 2.513580 3.294594 4.198235 4.691385 4.699854 15 H 2.504305 3.298858 4.197323 3.368279 3.407986 16 C 3.526630 1.482488 2.191842 3.270842 3.024532 17 H 4.195579 2.125398 2.505541 2.878298 2.316304 18 H 4.198752 2.123338 2.513114 4.354843 3.982357 19 C 3.638274 4.229178 4.966797 2.303810 3.378893 20 C 4.964028 3.388589 3.641392 1.496724 2.267175 21 O 5.982315 3.755079 3.673792 2.506799 2.925302 22 O 3.670721 5.160356 5.984970 3.505239 4.565091 23 O 4.602657 4.112514 4.605654 2.356016 3.382302 11 12 13 14 15 11 C 0.000000 12 H 1.089833 0.000000 13 C 3.271663 3.025222 0.000000 14 H 4.355428 3.983289 1.128121 0.000000 15 H 2.880424 2.318337 1.127323 1.804044 0.000000 16 C 3.571136 3.653847 1.522170 2.168784 2.169993 17 H 3.366348 3.406009 2.170466 2.889661 2.258893 18 H 4.691263 4.699444 2.168990 2.253884 2.888598 19 C 1.496623 2.266920 4.154092 5.189526 3.999599 20 C 2.303706 3.378749 4.551782 5.661758 4.597254 21 O 3.504972 4.564783 5.432676 6.503754 5.596668 22 O 2.506951 2.925297 4.768697 5.680954 4.612076 23 O 2.355923 3.382127 4.840840 5.915362 4.883851 16 17 18 19 20 16 C 0.000000 17 H 1.127874 0.000000 18 H 1.128669 1.804716 0.000000 19 C 4.551041 4.595359 5.661815 0.000000 20 C 4.153804 3.998228 5.189778 2.273115 0.000000 21 O 4.768608 4.611020 5.681385 3.404581 1.217177 22 O 5.431931 5.594907 6.503917 1.217320 3.404651 23 O 4.840354 4.882266 5.915704 1.409640 1.409545 21 22 23 21 O 0.000000 22 O 4.447516 0.000000 23 O 2.242218 2.242332 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1810080 0.7360258 0.5899179 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 455.7106394750 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000228 -0.000005 0.000031 Rot= 1.000000 0.000017 -0.000122 -0.000004 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) = -0.856158732338E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9982 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002037187 -0.000079389 0.000850418 2 1 0.000164773 0.000022534 -0.000091419 3 6 0.000169437 -0.001102477 0.002281494 4 1 0.000320384 -0.000066238 -0.000123939 5 6 0.001176791 0.001904411 0.000983299 6 1 0.000330716 -0.001748622 0.000134883 7 6 0.003169858 0.000790646 -0.000119454 8 1 0.000109857 0.000367924 0.000036914 9 6 -0.002435071 0.000392628 -0.001722911 10 1 -0.000056855 0.000152253 -0.000227605 11 6 -0.002345253 -0.000412478 -0.001711846 12 1 -0.000032803 -0.000174295 -0.000266372 13 6 0.002025978 -0.000385677 -0.000142476 14 1 -0.001481859 0.000415307 -0.000122197 15 1 0.000425048 0.000288342 0.001090039 16 6 0.002080989 0.000491916 -0.000670985 17 1 0.000577062 -0.000426836 0.001329283 18 1 -0.001898329 -0.000474335 -0.000073540 19 6 -0.001253279 -0.000167331 -0.000578131 20 6 -0.001085128 -0.000020481 -0.000724688 21 8 -0.000739745 0.000083038 -0.000060350 22 8 -0.000632001 0.000205921 -0.000176253 23 8 -0.000627757 -0.000056761 0.000105835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169858 RMS 0.001033104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019158 at pt 23 Maximum DWI gradient std dev = 0.488487256 at pt 55 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.96136 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013874 -0.724014 1.444909 2 1 0 0.394642 -1.232837 2.198237 3 6 0 1.012535 0.723927 1.444694 4 1 0 0.393756 1.232983 2.197960 5 6 0 1.742127 -1.408672 0.548805 6 1 0 1.749553 -2.513001 0.538309 7 6 0 1.744090 1.409639 0.548774 8 1 0 1.749564 2.512449 0.537128 9 6 0 -0.554105 0.675421 -1.368258 10 1 0 0.025257 1.381374 -1.963200 11 6 0 -0.554334 -0.675112 -1.368590 12 1 0 0.026207 -1.381782 -1.963151 13 6 0 2.611962 -0.761103 -0.461911 14 1 0 3.661736 -1.126432 -0.295923 15 1 0 2.306859 -1.130291 -1.478801 16 6 0 2.612571 0.760660 -0.462188 17 1 0 2.308846 1.129374 -1.478762 18 1 0 3.661380 1.125273 -0.294846 19 6 0 -1.536255 -1.136608 -0.337690 20 6 0 -1.536224 1.136584 -0.337682 21 8 0 -1.905331 2.223637 0.066950 22 8 0 -1.905157 -2.223694 0.067173 23 8 0 -2.122935 -0.000025 0.254886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099933 0.000000 3 C 1.447942 2.185988 0.000000 4 H 2.186657 2.465819 1.099743 0.000000 5 C 1.342427 2.137115 2.425469 3.393546 0.000000 6 H 2.136263 2.495990 3.441284 4.315672 1.104404 7 C 2.426675 3.394764 1.344637 2.138791 2.818312 8 H 3.440930 4.315352 2.136750 2.496721 3.921146 9 C 3.511536 4.154691 3.220157 3.731920 3.645717 10 H 4.126165 4.928297 3.608421 4.180080 4.128217 11 C 3.221405 3.732810 3.510977 4.154513 3.080300 12 H 3.608742 4.180320 4.125562 4.928177 3.042207 13 C 2.488217 3.495057 2.898038 3.996465 1.482398 14 H 3.194309 4.111698 3.670401 4.739830 2.116158 15 H 3.222570 4.145806 3.695975 4.771122 2.123112 16 C 2.897776 3.996386 2.489511 3.496086 2.546720 17 H 3.695923 4.771220 3.223570 4.146877 3.297556 18 H 3.668229 4.737903 3.194286 4.111333 3.288793 19 C 3.138638 3.188817 3.624198 3.971073 3.407004 20 C 3.625253 3.971560 3.137408 3.188040 4.244028 21 O 4.371405 4.666849 3.558266 3.287614 5.170087 22 O 3.559205 3.288208 4.370236 4.666248 3.768144 23 O 3.432185 3.410958 3.430879 3.410217 4.124243 6 7 8 9 10 6 H 0.000000 7 C 3.922658 0.000000 8 H 5.025451 1.102885 0.000000 9 C 4.371255 3.081523 3.508854 0.000000 10 H 4.939323 3.043879 3.241019 1.089948 0.000000 11 C 3.510270 3.647633 4.370384 1.350533 2.217797 12 H 3.241431 4.129518 4.938258 2.218726 2.763157 13 C 2.193932 2.546921 3.529583 3.592916 3.679012 14 H 2.504987 3.289762 4.194262 4.708491 4.721534 15 H 2.508229 3.298335 4.200489 3.384957 3.427655 16 C 3.530248 1.482389 2.193668 3.294854 3.054918 17 H 4.200986 2.123299 2.507888 2.900822 2.347970 18 H 4.193600 2.113897 2.504292 4.373202 4.008789 19 C 3.668564 4.246158 4.987738 2.304373 3.379473 20 C 4.988302 3.408933 3.668065 1.496434 2.267257 21 O 6.001341 3.770016 3.696314 2.506513 2.925420 22 O 3.696291 5.172046 6.000741 3.505806 4.565680 23 O 4.625099 4.126428 4.624764 2.356279 3.382735 11 12 13 14 15 11 C 0.000000 12 H 1.090832 0.000000 13 C 3.294677 3.053702 0.000000 14 H 4.373734 4.007732 1.123851 0.000000 15 H 2.899269 2.345041 1.124035 1.798584 0.000000 16 C 3.593368 3.678618 1.521763 2.165527 2.168562 17 H 3.386164 3.427970 2.167896 2.884109 2.259666 18 H 4.708138 4.720493 2.165088 2.251706 2.885143 19 C 1.496630 2.267933 4.167030 5.198168 4.008952 20 C 2.304153 3.380164 4.563343 5.669371 4.605450 21 O 3.505526 4.566311 5.440065 6.507447 5.601850 22 O 2.506840 2.925953 4.777391 5.685606 4.618079 23 O 2.356252 3.383453 4.848947 5.919003 4.889402 16 17 18 19 20 16 C 0.000000 17 H 1.123220 0.000000 18 H 1.122919 1.797505 0.000000 19 C 4.563757 4.606681 5.668629 0.000000 20 C 4.167652 4.010820 5.197794 2.273191 0.000000 21 O 4.778256 4.620164 5.685558 3.404585 1.217231 22 O 5.440263 5.602750 6.506380 1.217276 3.404627 23 O 4.849521 4.890987 5.918345 1.409667 1.409697 21 22 23 21 O 0.000000 22 O 4.447331 0.000000 23 O 2.242174 2.242179 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1780881 0.7305426 0.5870681 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 455.1312842673 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000623 0.000016 0.000206 Rot= 1.000000 -0.000022 -0.000014 0.000007 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) = -0.860685700803E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9982 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373785 0.000044719 0.000793733 2 1 -0.000506643 -0.000252697 0.000671418 3 6 0.003489803 0.001490622 -0.000893359 4 1 -0.000564763 0.000253081 0.000608360 5 6 0.002522957 -0.002085648 0.000850433 6 1 -0.000209546 0.001805178 -0.000064216 7 6 0.000277929 -0.000394186 0.002469685 8 1 -0.000084339 -0.000920895 0.000006999 9 6 -0.002329264 -0.001353706 -0.001826204 10 1 -0.000028167 0.000060578 -0.000148082 11 6 -0.001975851 0.000834010 -0.001902360 12 1 -0.000399593 0.000361889 0.000132563 13 6 0.000118200 0.000180032 0.001011064 14 1 0.001242046 -0.000354437 0.000135665 15 1 -0.000259390 -0.000207096 -0.000865565 16 6 -0.000077506 -0.000439536 0.001606730 17 1 -0.000456943 0.000403345 -0.001273248 18 1 0.001917246 0.000477994 0.000108690 19 6 -0.001021889 -0.000033655 -0.000502253 20 6 -0.001061616 0.000024520 -0.000411841 21 8 -0.000740899 -0.000012521 -0.000152208 22 8 -0.000691717 0.000113767 -0.000210489 23 8 -0.000533840 0.000004644 -0.000145516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489803 RMS 0.001053870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020574 at pt 23 Maximum DWI gradient std dev = 0.510843354 at pt 27 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 7.21917 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023241 -0.724188 1.450549 2 1 0 0.397713 -1.230388 2.204342 3 6 0 1.024985 0.725312 1.450471 4 1 0 0.399800 1.231949 2.204211 5 6 0 1.754010 -1.409630 0.556404 6 1 0 1.754355 -2.509047 0.541807 7 6 0 1.752920 1.408872 0.555845 8 1 0 1.753852 2.508603 0.540840 9 6 0 -0.567988 0.674048 -1.379493 10 1 0 0.009578 1.380627 -1.976346 11 6 0 -0.567687 -0.674399 -1.379166 12 1 0 0.008352 -1.380025 -1.976908 13 6 0 2.618317 -0.761299 -0.458503 14 1 0 3.671942 -1.126799 -0.299997 15 1 0 2.306142 -1.129452 -1.475842 16 6 0 2.617855 0.760939 -0.458913 17 1 0 2.303716 1.128708 -1.476839 18 1 0 3.672909 1.127056 -0.302811 19 6 0 -1.542517 -1.136545 -0.340909 20 6 0 -1.542590 1.136568 -0.340907 21 8 0 -1.908451 2.223650 0.066438 22 8 0 -1.908586 -2.223512 0.065990 23 8 0 -2.125889 0.000006 0.254778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102601 0.000000 3 C 1.449501 2.187820 0.000000 4 H 2.187043 2.462338 1.102570 0.000000 5 C 1.342888 2.141814 2.426687 3.395157 0.000000 6 H 2.132149 2.497893 3.437838 4.312013 1.099514 7 C 2.425463 3.394086 1.340708 2.139940 2.818502 8 H 3.436903 4.311196 2.130447 2.496017 3.918264 9 C 3.534998 4.171730 3.247905 3.753771 3.671660 10 H 4.147454 4.944310 3.633671 4.201361 4.152517 11 C 3.246663 3.752686 3.535907 4.172623 3.110831 12 H 3.634224 4.202005 4.148845 4.945442 3.076665 13 C 2.487996 3.498839 2.897051 3.998112 1.482362 14 H 3.200331 4.123472 3.674348 4.747806 2.119406 15 H 3.220843 4.146811 3.693889 4.770024 2.124470 16 C 2.897316 3.998417 2.486815 3.497691 2.547247 17 H 3.693567 4.769620 3.219786 4.145561 3.298396 18 H 3.677242 4.750817 3.201077 4.124245 3.294723 19 C 3.156339 3.201812 3.642474 3.982460 3.427365 20 C 3.640772 3.980647 3.157628 3.203061 4.260970 21 O 4.381818 4.671124 3.572900 3.298722 5.182124 22 O 3.572196 3.298160 4.383856 4.673419 3.783849 23 O 3.445482 3.418075 3.447283 3.420099 4.139041 6 7 8 9 10 6 H 0.000000 7 C 3.917944 0.000000 8 H 5.017650 1.099834 0.000000 9 C 4.383693 3.110002 3.527636 0.000000 10 H 4.951253 3.074416 3.263595 1.090445 0.000000 11 C 3.528166 3.670081 4.382633 1.348447 2.216526 12 H 3.266059 4.151662 4.950481 2.215466 2.760652 13 C 2.191272 2.547049 3.526790 3.613998 3.700975 14 H 2.509259 3.293135 4.195501 4.731317 4.744496 15 H 2.505725 3.298013 4.196126 3.394483 3.438779 16 C 3.527021 1.482452 2.190967 3.317320 3.080540 17 H 4.196426 2.124540 2.505492 2.909102 2.361364 18 H 4.197079 2.122043 2.510617 4.398825 4.035469 19 C 3.678630 4.259485 4.993058 2.303608 3.379320 20 C 4.993950 3.426179 3.677838 1.497477 2.267919 21 O 6.003378 3.782726 3.703879 2.507753 2.926174 22 O 3.704736 5.180810 6.002654 3.504637 4.565119 23 O 4.629690 4.137717 4.628962 2.356317 3.382935 11 12 13 14 15 11 C 0.000000 12 H 1.089507 0.000000 13 C 3.317498 3.082255 0.000000 14 H 4.398150 4.037083 1.126427 0.000000 15 H 2.911239 2.365099 1.126040 1.802228 0.000000 16 C 3.613133 3.701019 1.522238 2.167927 2.169074 17 H 3.392003 3.436932 2.169817 2.888652 2.258161 18 H 4.731430 4.745212 2.168476 2.253857 2.887192 19 C 1.497281 2.267371 4.179375 5.214628 4.012517 20 C 2.303914 3.378634 4.574810 5.684703 4.608217 21 O 3.505154 4.564633 5.447671 6.519246 5.602206 22 O 2.507238 2.925672 4.786023 5.699037 4.619323 23 O 2.356393 3.382291 4.857556 5.932310 4.890155 16 17 18 19 20 16 C 0.000000 17 H 1.126992 0.000000 18 H 1.127630 1.803617 0.000000 19 C 4.574173 4.605997 5.685596 0.000000 20 C 4.179034 4.010546 5.215647 2.273112 0.000000 21 O 4.785704 4.617678 5.700039 3.404518 1.217182 22 O 5.447122 5.600106 6.520384 1.216993 3.404358 23 O 4.857106 4.888135 5.933566 1.409579 1.409557 21 22 23 21 O 0.000000 22 O 4.447162 0.000000 23 O 2.242174 2.242074 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1752957 0.7251081 0.5843213 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 454.5777289534 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000213 -0.000009 0.000001 Rot= 1.000000 0.000020 -0.000114 -0.000008 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) = -0.865197395977E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9982 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140476 0.000256689 0.001741155 2 1 0.000794202 0.000360959 -0.000687280 3 6 -0.000857536 -0.001936629 0.003359771 4 1 0.000745888 -0.000302583 -0.000535759 5 6 0.000973395 0.001310678 0.000843359 6 1 0.000241992 -0.001434128 0.000078724 7 6 0.003075560 0.000455866 -0.000944762 8 1 0.000244295 0.001346183 0.000028704 9 6 -0.002098482 0.001700962 -0.001262273 10 1 -0.000293818 -0.000092748 -0.000104575 11 6 -0.002509933 -0.001096569 -0.001208171 12 1 0.000108022 -0.000367996 -0.000375390 13 6 0.001515189 0.000099837 0.000337384 14 1 -0.000417719 0.000159363 -0.000077224 15 1 0.000094445 0.000032402 0.000341263 16 6 0.001819822 0.000215553 -0.000249082 17 1 0.000316054 -0.000243807 0.000834593 18 1 -0.001253216 -0.000320636 -0.000060064 19 6 -0.000880742 0.000353488 -0.000954455 20 6 -0.000929040 -0.000133496 -0.000925670 21 8 -0.000608424 -0.000094521 -0.000199278 22 8 -0.000753722 -0.000290185 -0.000023118 23 8 -0.000466708 0.000021318 0.000042147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003359771 RMS 0.001021954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018697 at pt 31 Maximum DWI gradient std dev = 0.480510988 at pt 37 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 7.47701 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032761 -0.723969 1.457316 2 1 0 0.416948 -1.232737 2.212561 3 6 0 1.030871 0.723469 1.456846 4 1 0 0.414937 1.232640 2.211942 5 6 0 1.762623 -1.408913 0.561670 6 1 0 1.770827 -2.512030 0.552341 7 6 0 1.764332 1.409833 0.561140 8 1 0 1.774328 2.513606 0.552609 9 6 0 -0.581277 0.675794 -1.388823 10 1 0 -0.010157 1.381054 -1.992440 11 6 0 -0.581676 -0.675110 -1.389299 12 1 0 -0.009314 -1.381296 -1.992193 13 6 0 2.624762 -0.761212 -0.455596 14 1 0 3.678367 -1.127670 -0.302734 15 1 0 2.306358 -1.129439 -1.471048 16 6 0 2.625527 0.760541 -0.455590 17 1 0 2.310329 1.128805 -1.470300 18 1 0 3.676834 1.125940 -0.299181 19 6 0 -1.549618 -1.136456 -0.345863 20 6 0 -1.549531 1.136580 -0.345658 21 8 0 -1.912124 2.223435 0.065190 22 8 0 -1.911673 -2.223587 0.065713 23 8 0 -2.128392 0.000011 0.254427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099302 0.000000 3 C 1.447440 2.185120 0.000000 4 H 2.186204 2.465378 1.099455 0.000000 5 C 1.343141 2.137129 2.425665 3.393738 0.000000 6 H 2.135622 2.495178 3.440076 4.314542 1.103188 7 C 2.427229 3.394968 1.345863 2.139489 2.818746 8 H 3.442428 4.316597 2.138916 2.498440 3.922546 9 C 3.558788 4.196298 3.270952 3.777305 3.693818 10 H 4.173682 4.969543 3.662476 4.228423 4.177337 11 C 3.272921 3.779100 3.557650 4.195436 3.136954 12 H 3.662938 4.228916 4.172276 4.968641 3.108494 13 C 2.488993 3.495117 2.898655 3.996816 1.482440 14 H 3.203120 4.120024 3.678596 4.748119 2.120463 15 H 3.218971 4.141198 3.692249 4.766688 2.122662 16 C 2.898255 3.996249 2.490323 3.496472 2.546752 17 H 3.692680 4.767100 3.220169 4.142728 3.296800 18 H 3.674040 4.743317 3.201051 4.117900 3.291009 19 C 3.176521 3.228341 3.656228 4.001807 3.445111 20 C 3.657950 4.003148 3.174611 3.226403 4.274710 21 O 4.392899 4.688380 3.584386 3.317443 5.190781 22 O 3.585402 3.318617 4.390781 4.686675 3.796067 23 O 3.458899 3.439871 3.456898 3.437987 4.149634 6 7 8 9 10 6 H 0.000000 7 C 3.921878 0.000000 8 H 5.025637 1.103851 0.000000 9 C 4.411659 3.137365 3.563087 0.000000 10 H 4.980354 3.109729 3.308222 1.089919 0.000000 11 C 3.560690 3.695261 4.414711 1.350904 2.217707 12 H 3.304863 4.178005 4.982735 2.218741 2.762350 13 C 2.193286 2.547063 3.530460 3.635187 3.727465 14 H 2.507253 3.293740 4.197125 4.751488 4.770117 15 H 2.508477 3.297193 4.201193 3.406474 3.455528 16 C 3.529329 1.482220 2.194138 3.340914 3.113483 17 H 4.199741 2.122225 2.509408 2.928011 2.391844 18 H 4.194375 2.116225 2.504135 4.418310 4.065232 19 C 3.704637 4.276507 5.017851 2.304279 3.379204 20 C 5.014334 3.446541 3.708251 1.496006 2.267451 21 O 6.018810 3.797927 3.729840 2.506093 2.925906 22 O 3.725697 5.192322 6.022016 3.506000 4.565654 23 O 4.647904 4.151502 4.651698 2.355953 3.382693 11 12 13 14 15 11 C 0.000000 12 H 1.090769 0.000000 13 C 3.340727 3.111911 0.000000 14 H 4.419661 4.064184 1.125940 0.000000 15 H 2.924695 2.386915 1.126106 1.802046 0.000000 16 C 3.635803 3.727063 1.521754 2.167297 2.169113 17 H 3.409452 3.457416 2.168100 2.885553 2.258248 18 H 4.750478 4.768669 2.166256 2.253613 2.887596 19 C 1.496166 2.267794 4.192648 5.228171 4.016796 20 C 2.303943 3.379800 4.586767 5.697332 4.611858 21 O 3.505309 4.565917 5.455518 6.528312 5.603337 22 O 2.506738 2.926329 4.794742 5.708357 4.620669 23 O 2.355834 3.383164 4.865806 5.941426 4.890801 16 17 18 19 20 16 C 0.000000 17 H 1.124546 0.000000 18 H 1.123933 1.799683 0.000000 19 C 4.587208 4.614647 5.695298 0.000000 20 C 4.193400 4.020374 5.226583 2.273036 0.000000 21 O 4.795993 4.624398 5.707339 3.404298 1.217178 22 O 5.455545 5.605638 6.525633 1.217511 3.404570 23 O 4.866444 4.893986 5.939263 1.409569 1.409599 21 22 23 21 O 0.000000 22 O 4.447022 0.000000 23 O 2.241918 2.242091 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1722997 0.7196344 0.5814375 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 453.9731521474 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000531 0.000017 0.000181 Rot= 1.000000 -0.000031 -0.000020 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) = -0.869265738396E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002265832 -0.000472546 -0.000180885 2 1 -0.000764576 -0.000458753 0.000881434 3 6 0.004699684 0.002686814 -0.002120872 4 1 -0.000660585 0.000342925 0.000647217 5 6 0.001864106 -0.000821680 0.001122931 6 1 -0.000053571 0.001050953 0.000016223 7 6 -0.000669499 -0.000735000 0.003508111 8 1 -0.000185714 -0.001658203 0.000053898 9 6 -0.002025457 -0.002136669 -0.002016189 10 1 0.000052602 0.000094118 -0.000085386 11 6 -0.001643047 0.001540215 -0.002063498 12 1 -0.000304284 0.000333968 0.000148918 13 6 0.000586417 -0.000353094 0.000205318 14 1 -0.000243768 0.000019187 0.000045199 15 1 0.000173067 0.000123641 0.000200380 16 6 0.000072077 -0.000183626 0.001043921 17 1 -0.000176430 0.000190958 -0.000640135 18 1 0.001150458 0.000268696 0.000039878 19 6 -0.001143243 -0.000655748 0.000080515 20 6 -0.001018915 0.000204535 -0.000100678 21 8 -0.000777659 0.000067458 -0.000184341 22 8 -0.000554443 0.000589012 -0.000485470 23 8 -0.000643054 -0.000037161 -0.000116490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699684 RMS 0.001174022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021445 at pt 23 Maximum DWI gradient std dev = 0.503428601 at pt 27 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25751 NET REACTION COORDINATE UP TO THIS POINT = 7.73453 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044376 -0.724201 1.463014 2 1 0 0.423708 -1.230777 2.220108 3 6 0 1.046627 0.725603 1.463201 4 1 0 0.425437 1.232127 2.219933 5 6 0 1.772170 -1.409428 0.567993 6 1 0 1.779361 -2.510491 0.558223 7 6 0 1.771451 1.408648 0.568120 8 1 0 1.776633 2.508481 0.556546 9 6 0 -0.594992 0.673916 -1.400313 10 1 0 -0.026579 1.380402 -2.005971 11 6 0 -0.594736 -0.674237 -1.400146 12 1 0 -0.027321 -1.379826 -2.006726 13 6 0 2.629819 -0.761158 -0.452454 14 1 0 3.681697 -1.126275 -0.298700 15 1 0 2.312528 -1.129674 -1.465898 16 6 0 2.629310 0.760937 -0.453199 17 1 0 2.306894 1.128413 -1.468161 18 1 0 3.685102 1.127173 -0.305523 19 6 0 -1.555310 -1.136635 -0.348149 20 6 0 -1.555463 1.136576 -0.348305 21 8 0 -1.915348 2.223506 0.064232 22 8 0 -1.915572 -2.223301 0.063712 23 8 0 -2.131173 -0.000013 0.254608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102288 0.000000 3 C 1.449806 2.188231 0.000000 4 H 2.187059 2.462904 1.102309 0.000000 5 C 1.341746 2.140034 2.426143 3.394172 0.000000 6 H 2.132998 2.497464 3.439213 4.312954 1.101130 7 C 2.424566 3.392939 1.339063 2.138083 2.818076 8 H 3.436294 4.310440 2.129222 2.494327 3.917928 9 C 3.583420 4.215809 3.301105 3.802506 3.717258 10 H 4.196446 4.988061 3.689944 4.252596 4.200470 11 C 3.299526 3.801737 3.585021 4.216627 3.164858 12 H 3.690186 4.253442 4.198403 4.989182 3.141373 13 C 2.486768 3.497149 2.895978 3.996765 1.482271 14 H 3.196993 4.119442 3.671151 4.744344 2.116040 15 H 3.217320 4.143007 3.691095 4.767029 2.122961 16 C 2.896467 3.997270 2.485704 3.496385 2.547157 17 H 3.690246 4.766077 3.216117 4.141579 3.297346 18 H 3.678144 4.751360 3.201749 4.124846 3.294948 19 C 3.195118 3.243658 3.676818 4.016147 3.462059 20 C 3.674579 4.014751 3.197081 3.244834 4.288926 21 O 4.405171 4.695855 3.601961 3.333040 5.200940 22 O 3.600922 3.332773 4.407859 4.697828 3.810004 23 O 3.474018 3.450418 3.476439 3.452090 4.161820 6 7 8 9 10 6 H 0.000000 7 C 3.919159 0.000000 8 H 5.018973 1.099906 0.000000 9 C 4.428754 3.164586 3.580437 0.000000 10 H 4.997555 3.140009 3.330261 1.090430 0.000000 11 C 3.583765 3.716358 4.425125 1.348153 2.216160 12 H 3.334886 4.200119 4.994352 2.215366 2.760228 13 C 2.192011 2.546846 3.526549 3.654761 3.749153 14 H 2.503848 3.290327 4.191917 4.769100 4.790566 15 H 2.507586 3.297434 4.196860 3.422121 3.473267 16 C 3.528119 1.482749 2.191016 3.361654 3.138245 17 H 4.198350 2.124069 2.507031 2.938046 2.407870 18 H 4.196487 2.122390 2.508671 4.441082 4.090505 19 C 3.718739 4.287814 5.020676 2.303770 3.379478 20 C 5.024335 3.461533 3.715339 1.497758 2.268214 21 O 6.025415 3.809249 3.735547 2.507880 2.926434 22 O 3.738924 5.199963 6.022045 3.504450 4.564927 23 O 4.656926 4.160900 4.653456 2.356437 3.383057 11 12 13 14 15 11 C 0.000000 12 H 1.089842 0.000000 13 C 3.362057 3.139889 0.000000 14 H 4.439077 4.091266 1.124011 0.000000 15 H 2.943456 2.414532 1.124076 1.799163 0.000000 16 C 3.653889 3.748866 1.522095 2.166324 2.168022 17 H 3.416669 3.468411 2.169428 2.888138 2.258095 18 H 4.770774 4.791786 2.168180 2.253461 2.885097 19 C 1.497736 2.268209 4.203232 5.237251 4.026113 20 C 2.303998 3.379032 4.596610 5.705332 4.620202 21 O 3.505044 4.564813 5.462026 6.532968 5.608926 22 O 2.507406 2.926373 4.802590 5.715263 4.627371 23 O 2.356571 3.382855 4.873019 5.946770 4.897219 16 17 18 19 20 16 C 0.000000 17 H 1.126560 0.000000 18 H 1.127224 1.803104 0.000000 19 C 4.595961 4.615353 5.708639 0.000000 20 C 4.202907 4.021436 5.240748 2.273212 0.000000 21 O 4.802162 4.623287 5.718715 3.404443 1.217013 22 O 5.461577 5.604448 6.536785 1.216660 3.404146 23 O 4.872600 4.892618 5.950911 1.409555 1.409532 21 22 23 21 O 0.000000 22 O 4.446807 0.000000 23 O 2.242066 2.241860 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695852 0.7145103 0.5788522 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 453.4657768839 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000320 -0.000001 0.000084 Rot= 1.000000 0.000035 -0.000148 -0.000018 Ang= 0.02 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) = -0.873298390737E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435092 0.000816135 0.002511762 2 1 0.000596030 0.000389320 -0.000499914 3 6 -0.002087899 -0.003072074 0.004510998 4 1 0.000599134 -0.000290652 -0.000345473 5 6 0.001657594 -0.000307958 0.000229109 6 1 0.000009319 -0.000358223 -0.000040353 7 6 0.004328848 0.001487447 -0.002400620 8 1 0.000194080 0.001340621 -0.000068299 9 6 -0.002060342 0.001834947 -0.001079276 10 1 -0.000213231 -0.000077873 -0.000048472 11 6 -0.002337664 -0.001406816 -0.001004765 12 1 0.000032788 -0.000230147 -0.000187570 13 6 0.000668029 0.000605890 0.001047125 14 1 0.001140746 -0.000248363 0.000018979 15 1 -0.000375190 -0.000297192 -0.000794127 16 6 0.001455070 0.000339295 -0.000072635 17 1 0.000168879 -0.000160692 0.000582946 18 1 -0.001055990 -0.000244600 -0.000015764 19 6 -0.000572195 0.000961698 -0.001375507 20 6 -0.000735388 -0.000437804 -0.001085020 21 8 -0.000641552 0.000122650 -0.000130158 22 8 -0.000859273 -0.000810504 0.000173149 23 8 -0.000346886 0.000044896 0.000073885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510998 RMS 0.001242792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000024092 at pt 23 Maximum DWI gradient std dev = 0.526836965 at pt 37 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25715 NET REACTION COORDINATE UP TO THIS POINT = 7.99168 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051955 -0.723980 1.470399 2 1 0 0.436980 -1.231369 2.228815 3 6 0 1.049915 0.723480 1.469607 4 1 0 0.437841 1.232357 2.228474 5 6 0 1.783705 -1.409660 0.574730 6 1 0 1.791262 -2.510521 0.565543 7 6 0 1.784289 1.410297 0.572916 8 1 0 1.793458 2.512372 0.564607 9 6 0 -0.608385 0.675319 -1.410013 10 1 0 -0.046073 1.380728 -2.022116 11 6 0 -0.608605 -0.674970 -1.410074 12 1 0 -0.045871 -1.381100 -2.021400 13 6 0 2.636734 -0.761266 -0.449950 14 1 0 3.695492 -1.128420 -0.311019 15 1 0 2.304862 -1.128310 -1.464470 16 6 0 2.637578 0.760711 -0.449182 17 1 0 2.315090 1.129088 -1.461163 18 1 0 3.689320 1.125782 -0.299767 19 6 0 -1.562337 -1.136318 -0.353466 20 6 0 -1.562186 1.136507 -0.353151 21 8 0 -1.918608 2.223428 0.063489 22 8 0 -1.918295 -2.223524 0.063750 23 8 0 -2.133503 0.000055 0.254336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100379 0.000000 3 C 1.447463 2.184839 0.000000 4 H 2.186108 2.463726 1.099758 0.000000 5 C 1.344558 2.140433 2.426838 3.395066 0.000000 6 H 2.134728 2.497355 3.438850 4.313492 1.100925 7 C 2.428359 3.396416 1.347248 2.141368 2.819958 8 H 3.441550 4.315695 2.138227 2.498918 3.922058 9 C 3.607151 4.239023 3.323325 3.826678 3.742785 10 H 4.222928 5.012664 3.718237 4.280619 4.228233 11 C 3.325205 3.826793 3.605401 4.239337 3.194114 12 H 3.718828 4.280174 4.221034 5.012540 3.176169 13 C 2.490111 3.497956 2.899510 3.997951 1.482580 14 H 3.213302 4.132706 3.687715 4.757581 2.125695 15 H 3.216631 4.140044 3.689557 4.764069 2.123464 16 C 2.898844 3.997835 2.490745 3.497303 2.547156 17 H 3.690993 4.766025 3.217856 4.141032 3.297343 18 H 3.675704 4.746325 3.202965 4.120130 3.290073 19 C 3.214191 3.267182 3.688672 4.034568 3.483139 20 C 3.690593 4.033615 3.211870 3.267121 4.305684 21 O 4.414845 4.708827 3.610974 3.349960 5.212275 22 O 3.612434 3.349507 4.412656 4.709619 3.824693 23 O 3.485711 3.467327 3.483443 3.468083 4.175460 6 7 8 9 10 6 H 0.000000 7 C 3.920831 0.000000 8 H 5.022894 1.102145 0.000000 9 C 4.450922 3.193289 3.611474 0.000000 10 H 5.021314 3.175735 3.369812 1.090168 0.000000 11 C 3.609941 3.742530 4.452912 1.350289 2.217415 12 H 3.367925 4.227512 5.022916 2.217898 2.761827 13 C 2.192246 2.547273 3.529468 3.676451 3.775883 14 H 2.510908 3.298352 4.199979 4.794228 4.819023 15 H 2.509033 3.296433 4.199198 3.426814 3.483265 16 C 3.528013 1.481468 2.192858 3.386261 3.171833 17 H 4.198653 2.120922 2.507852 2.958924 2.439894 18 H 4.192146 2.114632 2.502812 4.461596 4.121243 19 C 3.738935 4.306197 5.041543 2.303984 3.379196 20 C 5.038891 3.483024 3.741074 1.496458 2.267969 21 O 6.035351 3.825198 3.756866 2.506897 2.926820 22 O 3.754328 5.212776 6.037937 3.505870 4.565816 23 O 4.669435 4.176048 4.672155 2.356273 3.383172 11 12 13 14 15 11 C 0.000000 12 H 1.090416 0.000000 13 C 3.385485 3.170176 0.000000 14 H 4.465287 4.121534 1.129191 0.000000 15 H 2.949028 2.428995 1.128766 1.806737 0.000000 16 C 3.677254 3.776257 1.521977 2.169582 2.170233 17 H 3.435874 3.491281 2.167820 2.885252 2.257424 18 H 4.790370 4.816651 2.165973 2.254238 2.890362 19 C 1.496285 2.267508 4.216891 5.258006 4.023633 20 C 2.303877 3.379439 4.608887 5.724932 4.617195 21 O 3.505454 4.565799 5.470206 6.549294 5.604151 22 O 2.507083 2.926346 4.811484 5.731868 4.622770 23 O 2.356106 3.383012 4.881679 5.964081 4.891481 16 17 18 19 20 16 C 0.000000 17 H 1.124191 0.000000 18 H 1.123283 1.799267 0.000000 19 C 4.609464 4.625310 5.718380 0.000000 20 C 4.217637 4.032495 5.251788 2.272824 0.000000 21 O 4.812608 4.631020 5.725874 3.404213 1.217383 22 O 5.470350 5.611320 6.541815 1.217700 3.404471 23 O 4.882289 4.899759 5.956472 1.409609 1.409598 21 22 23 21 O 0.000000 22 O 4.446951 0.000000 23 O 2.241872 2.242084 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1663443 0.7090097 0.5759169 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 452.8283742623 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000501 -0.000001 0.000168 Rot= 1.000000 -0.000037 -0.000010 0.000014 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) = -0.876817085684E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003102596 -0.001241826 -0.000956068 2 1 -0.000216097 -0.000313319 0.000197336 3 6 0.005859369 0.003331039 -0.003086279 4 1 -0.000542139 0.000310299 0.000312959 5 6 0.000420996 0.001651188 0.001858565 6 1 0.000167525 -0.000360427 0.000133046 7 6 -0.002752620 -0.002602377 0.004843017 8 1 -0.000003586 -0.000575609 0.000147818 9 6 -0.001915735 -0.001326288 -0.001746434 10 1 0.000013839 -0.000004565 0.000037197 11 6 -0.001739972 0.001118017 -0.001847939 12 1 -0.000084974 0.000156460 0.000053626 13 6 0.001537662 -0.001101069 -0.000691025 14 1 -0.002393448 0.000576581 -0.000105229 15 1 0.000717421 0.000531916 0.001666973 16 6 0.000179923 -0.000834791 0.001053365 17 1 -0.000279271 0.000259971 -0.000896596 18 1 0.001592605 0.000371333 0.000003507 19 6 -0.001262976 -0.001081667 0.000405278 20 6 -0.001071419 0.000583255 0.000023621 21 8 -0.000535518 -0.000424804 -0.000444496 22 8 -0.000370126 0.001027565 -0.000706800 23 8 -0.000424057 -0.000050881 -0.000255442 ------------------------------------------------------------------- Cartesian Forces: Max 0.005859369 RMS 0.001497797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000036941 at pt 23 Maximum DWI gradient std dev = 0.646947318 at pt 27 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25623 NET REACTION COORDINATE UP TO THIS POINT = 8.24790 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066536 -0.724285 1.476555 2 1 0 0.455962 -1.232305 2.238527 3 6 0 1.067898 0.725070 1.476970 4 1 0 0.451960 1.231500 2.237876 5 6 0 1.788562 -1.408340 0.578675 6 1 0 1.804332 -2.511706 0.575055 7 6 0 1.789412 1.408342 0.580382 8 1 0 1.806131 2.511570 0.575761 9 6 0 -0.621353 0.674671 -1.419650 10 1 0 -0.066240 1.380461 -2.037585 11 6 0 -0.621379 -0.674290 -1.420021 12 1 0 -0.066305 -1.379660 -2.038694 13 6 0 2.640281 -0.761224 -0.446894 14 1 0 3.689216 -1.126880 -0.298492 15 1 0 2.317318 -1.129732 -1.455841 16 6 0 2.640503 0.760502 -0.447665 17 1 0 2.306888 1.128153 -1.460472 18 1 0 3.699828 1.127080 -0.311619 19 6 0 -1.567580 -1.136608 -0.355633 20 6 0 -1.567701 1.136645 -0.355759 21 8 0 -1.922139 2.223227 0.061293 22 8 0 -1.921919 -2.223147 0.061334 23 8 0 -2.135694 -0.000029 0.253831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100676 0.000000 3 C 1.449355 2.187636 0.000000 4 H 2.186872 2.463809 1.102192 0.000000 5 C 1.339941 2.135865 2.424403 3.392375 0.000000 6 H 2.133523 2.494415 3.439841 4.313407 1.103485 7 C 2.423586 3.391246 1.338399 2.137132 2.816682 8 H 3.439358 4.313276 2.132780 2.496995 3.919951 9 C 3.632362 4.263734 3.353583 3.852214 3.760310 10 H 4.249978 5.038291 3.750721 4.309325 4.250002 11 C 3.352866 3.854481 3.633789 4.261960 3.215810 12 H 3.750976 4.311507 4.251611 5.037440 3.208111 13 C 2.485496 3.493516 2.895291 3.995959 1.481883 14 H 3.192385 4.111145 3.667873 4.740775 2.112138 15 H 3.213687 4.138058 3.688187 4.764296 2.120486 16 C 2.895615 3.994888 2.485672 3.496239 2.546185 17 H 3.687292 4.762382 3.213431 4.138745 3.295539 18 H 3.682301 4.753168 3.207448 4.130311 3.297562 19 C 3.235041 3.291436 3.710798 4.051267 3.494347 20 C 3.709398 4.054313 3.236460 3.288612 4.314466 21 O 4.429782 4.726141 3.631657 3.370071 5.217783 22 O 3.630469 3.372871 4.431141 4.723053 3.833957 23 O 3.503410 3.489155 3.504974 3.485549 4.181943 6 7 8 9 10 6 H 0.000000 7 C 3.920080 0.000000 8 H 5.023277 1.103365 0.000000 9 C 4.473902 3.217171 3.639855 0.000000 10 H 5.047167 3.209045 3.408044 1.090015 0.000000 11 C 3.638750 3.761766 4.475004 1.348961 2.216205 12 H 3.407711 4.251611 5.048075 2.216207 2.760121 13 C 2.192574 2.546820 3.528854 3.694091 3.800312 14 H 2.496721 3.287709 4.189111 4.804539 4.838869 15 H 2.509491 3.296469 4.200928 3.448618 3.510106 16 C 3.528809 1.483554 2.193129 3.404678 3.199790 17 H 4.200537 2.123999 2.512139 2.963428 2.455291 18 H 4.197602 2.127079 2.508055 4.483862 4.150474 19 C 3.758572 4.315354 5.055554 2.303955 3.379144 20 C 5.054452 3.495766 3.760437 1.496949 2.267679 21 O 6.047324 3.835244 3.774628 2.506643 2.925731 22 O 3.772548 5.218342 6.048185 3.504588 4.564536 23 O 4.683536 4.182894 4.685057 2.355629 3.382156 11 12 13 14 15 11 C 0.000000 12 H 1.090142 0.000000 13 C 3.404844 3.200296 0.000000 14 H 4.477041 4.146823 1.120711 0.000000 15 H 2.973996 2.466544 1.121640 1.794873 0.000000 16 C 3.693776 3.799800 1.521727 2.164316 2.166530 17 H 3.438777 3.500787 2.169847 2.888980 2.257914 18 H 4.811063 4.842550 2.169477 2.254024 2.883363 19 C 1.497316 2.268390 4.225557 5.257116 4.037689 20 C 2.303836 3.379090 4.617068 5.723810 4.630336 21 O 3.504550 4.564522 5.475479 6.545225 5.614002 22 O 2.506945 2.926583 4.817591 5.728535 4.633412 23 O 2.355750 3.382517 4.886755 5.958560 4.901890 16 17 18 19 20 16 C 0.000000 17 H 1.127938 0.000000 18 H 1.129184 1.805588 0.000000 19 C 4.616867 4.621830 5.733394 0.000000 20 C 4.225980 4.029007 5.267722 2.273253 0.000000 21 O 4.818330 4.625972 5.739957 3.404119 1.216643 22 O 5.475120 5.606238 6.554934 1.216546 3.404062 23 O 4.886979 4.893686 5.970212 1.409259 1.409342 21 22 23 21 O 0.000000 22 O 4.446374 0.000000 23 O 2.241773 2.241653 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1640169 0.7043528 0.5735798 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 452.3816989941 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000552 0.000017 0.000204 Rot= 1.000000 0.000010 -0.000197 0.000004 Ang= 0.02 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) = -0.880088661820E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412016 0.001643679 0.003223298 2 1 -0.000271250 0.000097783 0.000306920 3 6 -0.002562379 -0.002564664 0.004849921 4 1 0.000502069 -0.000301569 -0.000285667 5 6 0.003230678 -0.003195061 -0.000629489 6 1 -0.000340408 0.001105661 -0.000247777 7 6 0.006109694 0.003740021 -0.003027067 8 1 -0.000311632 -0.001038310 -0.000214201 9 6 -0.002003028 0.000293616 -0.001610868 10 1 0.000189369 0.000096259 0.000017251 11 6 -0.002047833 -0.000397813 -0.001476986 12 1 0.000133647 -0.000054868 0.000113989 13 6 -0.000630505 0.001493649 0.001671786 14 1 0.003234926 -0.000826123 0.000237892 15 1 -0.000914584 -0.000696707 -0.002290524 16 6 0.001420862 0.001512420 -0.000562389 17 1 0.000481528 -0.000408995 0.001281183 18 1 -0.002435767 -0.000565633 0.000009027 19 6 -0.000373608 0.000955989 -0.001283906 20 6 -0.000528567 -0.000764440 -0.000983608 21 8 -0.000902796 0.000832756 0.000186356 22 8 -0.000926841 -0.001006199 0.000240934 23 8 -0.000641557 0.000048548 0.000473925 ------------------------------------------------------------------- Cartesian Forces: Max 0.006109694 RMS 0.001671293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000056675 at pt 23 Maximum DWI gradient std dev = 0.741369149 at pt 35 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25590 NET REACTION COORDINATE UP TO THIS POINT = 8.50381 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072831 -0.723896 1.483791 2 1 0 0.463699 -1.230436 2.249038 3 6 0 1.073025 0.724594 1.482880 4 1 0 0.468051 1.233004 2.247882 5 6 0 1.803497 -1.410883 0.587166 6 1 0 1.814046 -2.510481 0.580513 7 6 0 1.802302 1.410121 0.584622 8 1 0 1.810164 2.508487 0.577496 9 6 0 -0.635435 0.674219 -1.431590 10 1 0 -0.083931 1.380672 -2.053088 11 6 0 -0.635186 -0.674578 -1.431183 12 1 0 -0.084007 -1.380559 -2.052648 13 6 0 2.646862 -0.761045 -0.444846 14 1 0 3.707213 -1.126955 -0.312531 15 1 0 2.308272 -1.129149 -1.456543 16 6 0 2.646738 0.761134 -0.445192 17 1 0 2.316147 1.128522 -1.454294 18 1 0 3.698546 1.126389 -0.303922 19 6 0 -1.573706 -1.136428 -0.359633 20 6 0 -1.573776 1.136464 -0.359490 21 8 0 -1.924568 2.223550 0.061817 22 8 0 -1.924900 -2.223329 0.061075 23 8 0 -2.137502 0.000055 0.255482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101466 0.000000 3 C 1.448490 2.186418 0.000000 4 H 2.186104 2.463444 1.099865 0.000000 5 C 1.345274 2.142298 2.428201 3.395811 0.000000 6 H 2.134760 2.499185 3.439344 4.313409 1.099668 7 C 2.427892 3.396275 1.344864 2.139634 2.821006 8 H 3.437052 4.311214 2.131986 2.493655 3.919388 9 C 3.656821 4.287521 3.378685 3.881808 3.790965 10 H 4.275139 5.062221 3.777838 4.338760 4.280900 11 C 3.378880 3.880794 3.656150 4.288534 3.250085 12 H 3.778344 4.339012 4.274384 5.062612 3.245337 13 C 2.489697 3.499077 2.898312 3.996778 1.482768 14 H 3.213907 4.134335 3.686554 4.755764 2.124665 15 H 3.214982 4.140536 3.688144 4.763292 2.123892 16 C 2.898874 3.998861 2.489050 3.495996 2.548426 17 H 3.689124 4.765598 3.214888 4.139141 3.298325 18 H 3.676119 4.747259 3.201165 4.118152 3.289833 19 C 3.251546 3.311348 3.723365 4.072114 3.518132 20 C 3.723326 4.069146 3.251080 3.313121 4.334872 21 O 4.437775 4.734742 3.640310 3.388907 5.232931 22 O 3.641266 3.387983 4.438394 4.738626 3.851985 23 O 3.512703 3.500661 3.512684 3.504102 4.199076 6 7 8 9 10 6 H 0.000000 7 C 3.920621 0.000000 8 H 5.018970 1.098417 0.000000 9 C 4.493421 3.247957 3.658131 0.000000 10 H 5.067469 3.242878 3.432133 1.090639 0.000000 11 C 3.662813 3.788243 4.488478 1.348797 2.216912 12 H 3.436985 4.277996 5.062631 2.216281 2.761231 13 C 2.192138 2.546968 3.526342 3.715793 3.825000 14 H 2.509133 3.297017 4.196114 4.832713 4.867289 15 H 2.510365 3.297006 4.197359 3.452270 3.518196 16 C 3.528301 1.481476 2.190659 3.428294 3.228887 17 H 4.199391 2.121441 2.507687 2.986427 2.486465 18 H 4.190512 2.113233 2.500616 4.501054 4.175090 19 C 3.774753 4.332893 5.061047 2.303885 3.379795 20 C 5.065684 3.516268 3.769807 1.497849 2.268821 21 O 6.054530 3.850267 3.780918 2.508497 2.927663 22 O 3.785762 5.231453 6.050412 3.505218 4.565926 23 O 4.692885 4.197461 4.688283 2.357311 3.384192 11 12 13 14 15 11 C 0.000000 12 H 1.090150 0.000000 13 C 3.428144 3.229005 0.000000 14 H 4.506934 4.179195 1.129487 0.000000 15 H 2.978460 2.478214 1.128572 1.807153 0.000000 16 C 3.715437 3.824622 1.522179 2.169581 2.170383 17 H 3.458623 3.523387 2.167677 2.885457 2.257686 18 H 4.826534 4.863183 2.165250 2.253377 2.889438 19 C 1.497447 2.268282 4.238085 5.281137 4.033983 20 C 2.304203 3.379586 4.628349 5.745791 4.626751 21 O 3.505810 4.565987 5.482927 6.563763 5.609184 22 O 2.507754 2.926939 4.826514 5.749984 4.628189 23 O 2.357313 3.383844 4.894882 5.979421 4.896023 16 17 18 19 20 16 C 0.000000 17 H 1.123634 0.000000 18 H 1.122350 1.798441 0.000000 19 C 4.628197 4.632412 5.737603 0.000000 20 C 4.238037 4.041060 5.272625 2.272893 0.000000 21 O 4.826237 4.634798 5.740814 3.404436 1.217502 22 O 5.482992 5.614066 6.555683 1.217245 3.404170 23 O 4.894808 4.902221 5.970010 1.409903 1.409754 21 22 23 21 O 0.000000 22 O 4.446880 0.000000 23 O 2.242048 2.241970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1602251 0.6989719 0.5707377 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 451.7380728254 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000673 -0.000043 0.000253 Rot= 1.000000 0.000028 -0.000149 -0.000021 Ang= 0.02 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) = -0.883911749431E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003716942 -0.001486389 -0.000767507 2 1 0.000118974 0.000049461 -0.000525250 3 6 0.004036999 0.000633430 -0.001020250 4 1 -0.000648148 0.000283253 0.000250930 5 6 -0.000734479 0.003430316 0.002248136 6 1 0.000181629 -0.001082351 0.000121893 7 6 -0.001784797 -0.003288212 0.002755125 8 1 0.000308834 0.002077819 0.000027738 9 6 -0.002131521 0.000833660 -0.001041864 10 1 -0.000087317 -0.000211135 0.000245327 11 6 -0.002231175 -0.000408914 -0.001136230 12 1 0.000100736 -0.000040582 0.000070003 13 6 0.001843488 -0.001273932 -0.000459133 14 1 -0.002479123 0.000643198 -0.000244750 15 1 0.000629255 0.000508843 0.001635663 16 6 -0.000092560 -0.001417317 0.001274300 17 1 -0.000488662 0.000371991 -0.001125701 18 1 0.002184608 0.000554395 -0.000030006 19 6 -0.000984708 -0.000072778 -0.000326652 20 6 -0.000983622 0.000420701 -0.000345141 21 8 -0.000249478 -0.000851119 -0.000637893 22 8 -0.000433754 0.000346343 -0.000395109 23 8 0.000207880 -0.000020683 -0.000573630 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036999 RMS 0.001332997 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= -0.0004247751 Current lowest Hessian eigenvalue = 0.0000192080 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000050341 at pt 31 Maximum DWI gradient std dev = 0.699179475 at pt 53 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25665 NET REACTION COORDINATE UP TO THIS POINT = 8.76045 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088844 -0.724645 1.491231 2 1 0 0.478300 -1.231799 2.254849 3 6 0 1.087243 0.723921 1.491233 4 1 0 0.474910 1.230789 2.254858 5 6 0 1.808038 -1.407650 0.590759 6 1 0 1.823806 -2.510061 0.587510 7 6 0 1.810480 1.408935 0.592091 8 1 0 1.828931 2.512904 0.588792 9 6 0 -0.648322 0.675443 -1.439060 10 1 0 -0.099955 1.380326 -2.064177 11 6 0 -0.648707 -0.674408 -1.439736 12 1 0 -0.100159 -1.379883 -2.064975 13 6 0 2.651134 -0.761514 -0.442422 14 1 0 3.705116 -1.128526 -0.309592 15 1 0 2.312772 -1.128533 -1.450390 16 6 0 2.652045 0.760318 -0.441877 17 1 0 2.310259 1.128093 -1.451307 18 1 0 3.711246 1.126908 -0.313859 19 6 0 -1.580684 -1.136369 -0.364127 20 6 0 -1.580556 1.136635 -0.363978 21 8 0 -1.929319 2.223091 0.058542 22 8 0 -1.928331 -2.223325 0.059753 23 8 0 -2.140300 0.000003 0.253310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101400 0.000000 3 C 1.448567 2.186038 0.000000 4 H 2.187181 2.462591 1.102266 0.000000 5 C 1.339621 2.137363 2.423631 3.392317 0.000000 6 H 2.131805 2.494867 3.437714 4.312021 1.102529 7 C 2.425155 3.393073 1.341928 2.140158 2.816586 8 H 3.441489 4.315409 2.136577 2.500594 3.920610 9 C 3.683014 4.307181 3.406046 3.900652 3.806986 10 H 4.299427 5.080508 3.805423 4.359689 4.296735 11 C 3.407664 3.902664 3.682312 4.306079 3.270497 12 H 3.806529 4.360896 4.299131 5.080085 3.270307 13 C 2.486187 3.495376 2.896773 3.997567 1.481813 14 H 3.201713 4.123029 3.678014 4.751527 2.118360 15 H 3.211582 4.135789 3.686008 4.761618 2.121074 16 C 2.895793 3.995751 2.487336 3.497662 2.545343 17 H 3.685515 4.760331 3.212112 4.136993 3.294276 18 H 3.682878 4.755387 3.210319 4.133156 3.296137 19 C 3.276926 3.332800 3.744445 4.085092 3.531123 20 C 3.745912 4.087373 3.275560 3.330481 4.343671 21 O 4.455452 4.749386 3.660569 3.404230 5.237688 22 O 3.660398 3.404914 4.452985 4.746046 3.861054 23 O 3.533402 3.518602 3.531790 3.515729 4.205321 6 7 8 9 10 6 H 0.000000 7 C 3.919021 0.000000 8 H 5.022967 1.104127 0.000000 9 C 4.512852 3.272505 3.691236 0.000000 10 H 5.086001 3.272054 3.470097 1.090109 0.000000 11 C 3.686823 3.810019 4.518028 1.349851 2.216527 12 H 3.466211 4.299773 5.090938 2.217344 2.760209 13 C 2.191494 2.547110 3.530047 3.734239 3.845264 14 H 2.500551 3.292627 4.193707 4.845866 4.883797 15 H 2.510128 3.295872 4.201479 3.467353 3.534453 16 C 3.527179 1.482574 2.193479 3.448767 3.254193 17 H 4.198758 2.122293 2.512246 2.993032 2.499672 18 H 4.195525 2.124429 2.505769 4.525012 4.201558 19 C 3.792518 4.346598 5.084360 2.303788 3.378828 20 C 5.078720 3.533743 3.798221 1.495848 2.267651 21 O 6.063702 3.864405 3.806521 2.505790 2.926220 22 O 3.799905 5.239790 6.068670 3.505384 4.565122 23 O 4.703855 4.208150 4.709778 2.355065 3.382166 11 12 13 14 15 11 C 0.000000 12 H 1.090653 0.000000 13 C 3.448359 3.253409 0.000000 14 H 4.520976 4.198174 1.123930 0.000000 15 H 2.996115 2.502624 1.124807 1.800012 0.000000 16 C 3.734853 3.845716 1.521832 2.166608 2.167940 17 H 3.464769 3.532230 2.169023 2.888161 2.256628 18 H 4.849900 4.886432 2.169447 2.255446 2.886944 19 C 1.496302 2.268069 4.249109 5.286087 4.042156 20 C 2.303362 3.379028 4.638570 5.750847 4.633496 21 O 3.504327 4.564710 5.489935 6.566257 5.612985 22 O 2.506999 2.927128 4.833278 5.750715 4.633148 23 O 2.355012 3.382411 4.901203 5.979910 4.899596 16 17 18 19 20 16 C 0.000000 17 H 1.127398 0.000000 18 H 1.128133 1.804593 0.000000 19 C 4.638907 4.631326 5.755821 0.000000 20 C 4.250011 4.039901 5.292049 2.273004 0.000000 21 O 4.835186 4.631704 5.758149 3.403846 1.216777 22 O 5.489408 5.610788 6.570272 1.217377 3.404383 23 O 4.901830 4.897528 5.986000 1.409163 1.409358 21 22 23 21 O 0.000000 22 O 4.446417 0.000000 23 O 2.241555 2.241781 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1582984 0.6939924 0.5680664 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 451.2652913784 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000272 0.000057 0.000050 Rot= 1.000000 -0.000052 -0.000078 0.000029 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) = -0.887578572171E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001357010 0.001745523 0.003320600 2 1 0.000224349 0.000074004 0.000006373 3 6 0.000477952 0.000553474 0.001969048 4 1 0.000613505 -0.000345755 -0.000537834 5 6 0.003584543 -0.003197705 -0.001055596 6 1 -0.000205616 0.000416939 -0.000210184 7 6 0.002516147 0.001888986 0.000275243 8 1 -0.000363527 -0.001731224 -0.000082442 9 6 -0.001359169 -0.001108641 -0.002077017 10 1 0.000147110 0.000080390 0.000073849 11 6 -0.001279066 0.000553073 -0.001964319 12 1 -0.000056393 0.000213631 0.000251199 13 6 0.000158330 0.000794412 0.000383110 14 1 0.000963839 -0.000293548 0.000106332 15 1 -0.000201778 -0.000166343 -0.000550001 16 6 0.001431870 0.000996706 -0.000530522 17 1 0.000367785 -0.000264320 0.000887348 18 1 -0.001707365 -0.000473439 -0.000009789 19 6 -0.001007868 -0.000758020 -0.000013602 20 6 -0.000895990 -0.000134230 -0.000297768 21 8 -0.000832718 0.000628518 0.000075348 22 8 -0.000457792 0.000534855 -0.000479513 23 8 -0.000761138 -0.000007286 0.000460138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584543 RMS 0.001121801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000028255 at pt 23 Maximum DWI gradient std dev = 0.595737609 at pt 27 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25722 NET REACTION COORDINATE UP TO THIS POINT = 9.01768 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094481 -0.723401 1.497822 2 1 0 0.488742 -1.231258 2.262970 3 6 0 1.097400 0.725281 1.497713 4 1 0 0.490700 1.233099 2.262262 5 6 0 1.822485 -1.411057 0.598551 6 1 0 1.835042 -2.511605 0.592884 7 6 0 1.820269 1.409333 0.597288 8 1 0 1.832281 2.509111 0.591321 9 6 0 -0.662324 0.674089 -1.451504 10 1 0 -0.114217 1.380462 -2.075939 11 6 0 -0.662177 -0.674506 -1.451172 12 1 0 -0.114136 -1.380368 -2.075731 13 6 0 2.657798 -0.760925 -0.439210 14 1 0 3.714411 -1.126691 -0.311050 15 1 0 2.315570 -1.128887 -1.446106 16 6 0 2.657214 0.761018 -0.439853 17 1 0 2.314633 1.128590 -1.446390 18 1 0 3.712222 1.126716 -0.311036 19 6 0 -1.586697 -1.136584 -0.367119 20 6 0 -1.587102 1.136487 -0.367327 21 8 0 -1.932279 2.223451 0.058291 22 8 0 -1.932861 -2.222946 0.056935 23 8 0 -2.142037 0.000036 0.255462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100132 0.000000 3 C 1.448685 2.187265 0.000000 4 H 2.185592 2.464358 1.100227 0.000000 5 C 1.345938 2.140441 2.428617 3.396049 0.000000 6 H 2.136590 2.498199 3.440968 4.314729 1.100634 7 C 2.426166 3.394139 1.342099 2.137978 2.820391 8 H 3.437329 4.311597 2.131583 2.494011 3.920187 9 C 3.706463 4.330429 3.434695 3.928615 3.837296 10 H 4.319602 5.100076 3.829918 4.382651 4.323921 11 C 3.432900 3.928032 3.708294 4.331014 3.304152 12 H 3.829183 4.382924 4.321005 5.100414 3.302004 13 C 2.489470 3.496826 2.897468 3.996298 1.482352 14 H 3.209157 4.128129 3.681055 4.752142 2.118401 15 H 3.212816 4.135822 3.686183 4.760370 2.122116 16 C 2.898313 3.997085 2.487661 3.495435 2.548130 17 H 3.686058 4.760474 3.211239 4.134217 3.297545 18 H 3.680689 4.751460 3.204687 4.124486 3.292226 19 C 3.292027 3.351683 3.761452 4.104220 3.553924 20 C 3.758836 4.102902 3.294543 3.352809 4.364422 21 O 4.462899 4.759934 3.673610 3.421858 5.253550 22 O 3.672817 3.422600 4.466583 4.762496 3.880094 23 O 3.541450 3.530888 3.544449 3.532562 4.222124 6 7 8 9 10 6 H 0.000000 7 C 3.920968 0.000000 8 H 5.020717 1.099860 0.000000 9 C 4.534866 3.301727 3.709919 0.000000 10 H 5.105920 3.299881 3.489553 1.090552 0.000000 11 C 3.713382 3.834203 4.530952 1.348595 2.216639 12 H 3.492922 4.320809 5.101936 2.216069 2.760830 13 C 2.192493 2.546724 3.526557 3.755957 3.866328 14 H 2.503419 3.293064 4.192343 4.868188 4.905002 15 H 2.510039 3.295959 4.197583 3.481179 3.549281 16 C 3.528821 1.482043 2.190813 3.471359 3.277396 17 H 4.199960 2.121281 2.508140 3.011457 2.521723 18 H 4.192643 2.117643 2.501888 4.543368 4.221482 19 C 3.810590 4.361100 5.089117 2.304103 3.379909 20 C 5.093295 3.551774 3.807267 1.498154 2.268979 21 O 6.074476 3.877489 3.812825 2.508543 2.927612 22 O 3.816760 5.250849 6.070768 3.504635 4.565213 23 O 4.715862 4.219340 4.712055 2.357463 3.384237 11 12 13 14 15 11 C 0.000000 12 H 1.090258 0.000000 13 C 3.471854 3.278038 0.000000 14 H 4.545203 4.223296 1.125451 0.000000 15 H 3.012220 2.522527 1.125325 1.801419 0.000000 16 C 3.755244 3.865491 1.521944 2.167418 2.168181 17 H 3.480313 3.548219 2.168511 2.886982 2.257478 18 H 4.866177 4.903125 2.165971 2.253408 2.885614 19 C 1.497806 2.268749 4.261696 5.301414 4.048699 20 C 2.304323 3.379768 4.650216 5.764649 4.639669 21 O 3.505681 4.565874 5.497528 6.576091 5.616547 22 O 2.507327 2.926767 4.843326 5.764448 4.637376 23 O 2.357455 3.384133 4.909180 5.990695 4.903067 16 17 18 19 20 16 C 0.000000 17 H 1.124984 0.000000 18 H 1.123997 1.800635 0.000000 19 C 4.649405 4.638557 5.762310 0.000000 20 C 4.261509 4.048206 5.299632 2.273071 0.000000 21 O 4.842552 4.636706 5.761911 3.404443 1.217288 22 O 5.497239 5.615513 6.574390 1.216485 3.403724 23 O 4.908704 4.902228 5.988545 1.409934 1.409730 21 22 23 21 O 0.000000 22 O 4.446398 0.000000 23 O 2.241975 2.241611 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1549259 0.6887420 0.5652156 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 450.6771467373 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000549 -0.000017 0.000231 Rot= 1.000000 0.000036 -0.000055 -0.000025 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) = -0.890909600043E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004791173 -0.002053963 -0.001921911 2 1 -0.000346192 -0.000091714 0.000207609 3 6 0.001140213 -0.001158560 0.000850655 4 1 -0.000270392 0.000227764 0.000398000 5 6 -0.002007094 0.003347043 0.002938438 6 1 0.000075002 -0.000371430 0.000156473 7 6 0.000919659 -0.000647613 0.000261079 8 1 0.000156052 0.001196835 0.000008548 9 6 -0.001816156 0.000907729 -0.000486907 10 1 -0.000248154 -0.000160641 0.000039970 11 6 -0.001718727 -0.000532023 -0.000577594 12 1 -0.000137683 -0.000011700 -0.000048105 13 6 0.000798757 -0.000235763 0.000852825 14 1 0.000177681 0.000045880 -0.000112733 15 1 -0.000166856 -0.000099064 -0.000176489 16 6 0.000151158 -0.000566893 0.000777269 17 1 -0.000177136 0.000090186 -0.000420354 18 1 0.000978228 0.000317540 -0.000026648 19 6 -0.000625919 0.001305434 -0.001193482 20 6 -0.000808601 -0.000011793 -0.000617147 21 8 -0.000329697 -0.000536245 -0.000515338 22 8 -0.000788609 -0.001006338 0.000196128 23 8 0.000253292 0.000045329 -0.000590285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004791173 RMS 0.001080907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020882 at pt 23 Maximum DWI gradient std dev = 0.529134132 at pt 37 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25679 NET REACTION COORDINATE UP TO THIS POINT = 9.27447 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113703 -0.725109 1.506552 2 1 0 0.504437 -1.230918 2.273161 3 6 0 1.109967 0.723619 1.506145 4 1 0 0.504296 1.230875 2.273229 5 6 0 1.825445 -1.407295 0.602673 6 1 0 1.841233 -2.509824 0.599195 7 6 0 1.829299 1.409457 0.603310 8 1 0 1.842165 2.511082 0.597800 9 6 0 -0.674674 0.674872 -1.458543 10 1 0 -0.131429 1.379930 -2.087782 11 6 0 -0.674616 -0.674488 -1.458666 12 1 0 -0.132257 -1.379726 -2.088335 13 6 0 2.660883 -0.761308 -0.437580 14 1 0 3.720083 -1.129358 -0.320476 15 1 0 2.307410 -1.127718 -1.444089 16 6 0 2.662646 0.760624 -0.436614 17 1 0 2.315147 1.128127 -1.442307 18 1 0 3.720331 1.126904 -0.314477 19 6 0 -1.594271 -1.136158 -0.372428 20 6 0 -1.593675 1.136554 -0.371889 21 8 0 -1.936379 2.223141 0.055589 22 8 0 -1.935559 -2.223541 0.056738 23 8 0 -2.145163 0.000058 0.252498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102151 0.000000 3 C 1.448733 2.185222 0.000000 4 H 2.187475 2.461793 1.101165 0.000000 5 C 1.337516 2.136984 2.422594 3.390594 0.000000 6 H 2.130211 2.494951 3.436926 4.310756 1.102648 7 C 2.425757 3.393412 1.342730 2.139195 2.816755 8 H 3.439393 4.312646 2.134532 2.497176 3.918416 9 C 3.734974 4.352925 3.460736 3.952877 3.851575 10 H 4.347503 5.122370 3.858512 4.409624 4.340107 11 C 3.463115 3.953013 3.732230 4.352848 3.322112 12 H 3.860589 4.410235 4.345971 5.122859 3.327894 13 C 2.484899 3.495556 2.896276 3.996016 1.482357 14 H 3.208530 4.132511 3.685482 4.758077 2.125820 15 H 3.208319 4.132712 3.683097 4.757377 2.121248 16 C 2.895258 3.995871 2.487266 3.496121 2.545760 17 H 3.684253 4.759041 3.210834 4.134604 3.293952 18 H 3.679757 4.753648 3.208006 4.129154 3.294530 19 C 3.321543 3.378268 3.781628 4.123873 3.566342 20 C 3.784736 4.123505 3.317711 3.377430 4.371650 21 O 4.483356 4.775535 3.692276 3.443751 5.256490 22 O 3.693949 3.442589 4.479036 4.774801 3.887088 23 O 3.566333 3.552290 3.562449 3.552169 4.227173 6 7 8 9 10 6 H 0.000000 7 C 3.919302 0.000000 8 H 5.020906 1.101714 0.000000 9 C 4.550425 3.325768 3.732920 0.000000 10 H 5.122639 3.329759 3.519506 1.090029 0.000000 11 C 3.732659 3.855407 4.550945 1.349360 2.216184 12 H 3.520597 4.344214 5.123675 2.216355 2.759656 13 C 2.191811 2.547000 3.528576 3.772390 3.886525 14 H 2.506305 3.297579 4.197930 4.885114 4.924839 15 H 2.510488 3.295101 4.198408 3.484590 3.556765 16 C 3.527527 1.482192 2.192557 3.491331 3.304050 17 H 4.198454 2.121260 2.509644 3.024027 2.542789 18 H 4.194234 2.120889 2.505136 4.563912 4.247904 19 C 3.825401 4.376420 5.104194 2.303288 3.378320 20 C 5.102712 3.569627 3.825522 1.496172 2.267528 21 O 6.080034 3.891325 3.828093 2.506318 2.926241 22 O 3.826275 5.260378 6.081168 3.505240 4.564959 23 O 4.723458 4.231528 4.724750 2.354862 3.381728 11 12 13 14 15 11 C 0.000000 12 H 1.089953 0.000000 13 C 3.489371 3.302887 0.000000 14 H 4.562430 4.246002 1.127421 0.000000 15 H 3.016308 2.535850 1.127946 1.805036 0.000000 16 C 3.773785 3.888542 1.521933 2.168800 2.169570 17 H 3.491186 3.563210 2.167712 2.885929 2.255859 18 H 4.885667 4.926682 2.168624 2.256270 2.890621 19 C 1.496268 2.267411 4.272130 5.314613 4.046189 20 C 2.303395 3.378402 4.659127 5.776940 4.636271 21 O 3.504464 4.564200 5.503179 6.586064 5.611331 22 O 2.507187 2.926647 4.848687 5.772852 4.632073 23 O 2.354910 3.381582 4.914669 6.000416 4.896498 16 17 18 19 20 16 C 0.000000 17 H 1.125714 0.000000 18 H 1.125956 1.801816 0.000000 19 C 4.660820 4.642756 5.776660 0.000000 20 C 4.273380 4.052747 5.314325 2.272713 0.000000 21 O 4.851005 4.638774 5.773825 3.403693 1.216903 22 O 5.503828 5.616878 6.584252 1.217810 3.404533 23 O 4.916133 4.902986 5.999606 1.408900 1.409121 21 22 23 21 O 0.000000 22 O 4.446682 0.000000 23 O 2.241532 2.242018 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527993 0.6839572 0.5626262 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 450.2023587764 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000347 -0.000007 0.000111 Rot= 1.000000 -0.000041 -0.000185 0.000023 Ang= -0.02 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) = -0.893728784872E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003625386 0.003200939 0.005214533 2 1 0.000626040 0.000147557 -0.000221207 3 6 0.001803567 0.000843086 0.001048337 4 1 0.000103025 -0.000166231 -0.000104231 5 6 0.005808117 -0.004498428 -0.003112798 6 1 -0.000154755 0.000446053 -0.000262294 7 6 0.000789450 -0.000098022 0.000824406 8 1 -0.000022790 -0.000167607 -0.000020776 9 6 -0.001053578 -0.000432523 -0.001631978 10 1 0.000092038 0.000112737 -0.000077623 11 6 -0.001388407 0.000373055 -0.001650145 12 1 0.000152091 -0.000123342 -0.000096041 13 6 0.000868986 -0.000375374 -0.001071875 14 1 -0.001486535 0.000255102 0.000120828 15 1 0.000581866 0.000406518 0.001075266 16 6 0.000969021 0.000096560 0.000153619 17 1 -0.000019730 0.000077697 -0.000056226 18 1 -0.000288848 -0.000165761 0.000039590 19 6 -0.000998004 -0.001799470 0.000560079 20 6 -0.000800427 0.000216712 -0.000310873 21 8 -0.000700571 0.000286074 -0.000102655 22 8 -0.000263028 0.001429474 -0.000883582 23 8 -0.000992140 -0.000064804 0.000565644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808117 RMS 0.001461975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000030571 at pt 22 Maximum DWI gradient std dev = 0.662449526 at pt 27 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25583 NET REACTION COORDINATE UP TO THIS POINT = 9.53030 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115833 -0.722830 1.514056 2 1 0 0.524848 -1.231886 2.287618 3 6 0 1.120137 0.724620 1.514054 4 1 0 0.523466 1.232134 2.286570 5 6 0 1.841159 -1.411910 0.608384 6 1 0 1.851670 -2.511358 0.602298 7 6 0 1.838368 1.409330 0.608139 8 1 0 1.857603 2.512426 0.606466 9 6 0 -0.687669 0.675062 -1.469507 10 1 0 -0.152107 1.381551 -2.103898 11 6 0 -0.688148 -0.674223 -1.470148 12 1 0 -0.151049 -1.380670 -2.104019 13 6 0 2.668206 -0.761197 -0.434388 14 1 0 3.721130 -1.126729 -0.309861 15 1 0 2.322291 -1.128864 -1.436418 16 6 0 2.667455 0.760616 -0.435386 17 1 0 2.311771 1.127665 -1.439826 18 1 0 3.726532 1.127141 -0.320779 19 6 0 -1.599055 -1.136570 -0.374617 20 6 0 -1.599904 1.136499 -0.375015 21 8 0 -1.939723 2.223282 0.054507 22 8 0 -1.939670 -2.222716 0.053803 23 8 0 -2.146512 -0.000001 0.254546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098545 0.000000 3 C 1.447456 2.186478 0.000000 4 H 2.183932 2.464020 1.100167 0.000000 5 C 1.349507 2.141240 2.429994 3.397586 0.000000 6 H 2.138128 2.497561 3.440638 4.314468 1.099516 7 C 2.426694 3.394408 1.343639 2.139508 2.821241 8 H 3.441049 4.315365 2.136311 2.498363 3.924370 9 C 3.756111 4.384363 3.488877 3.985636 3.881760 10 H 4.373292 5.154972 3.890983 4.444653 4.374129 11 C 3.487431 3.987875 3.759271 4.383507 3.355871 12 H 3.889500 4.445835 4.374770 5.153542 3.365561 13 C 2.491539 3.496405 2.898378 3.997110 1.481488 14 H 3.205835 4.119973 3.676863 4.746656 2.111586 15 H 3.213362 4.136406 3.685900 4.761378 2.119627 16 C 2.899735 3.996946 2.489137 3.496865 2.547957 17 H 3.685108 4.759666 3.210584 4.134608 3.296374 18 H 3.688463 4.755999 3.212776 4.131456 3.296173 19 C 3.332999 3.406985 3.798040 4.147019 3.588478 20 C 3.794854 4.148908 3.337192 3.406154 4.393447 21 O 4.488461 4.795736 3.706618 3.468687 5.274132 22 O 3.703795 3.470666 4.492387 4.794609 3.906358 23 O 3.570958 3.575904 3.575253 3.574362 4.245022 6 7 8 9 10 6 H 0.000000 7 C 3.920715 0.000000 8 H 5.023789 1.103265 0.000000 9 C 4.570984 3.352108 3.763506 0.000000 10 H 5.147171 3.364210 3.558636 1.090140 0.000000 11 C 3.757761 3.878627 4.576888 1.349286 2.217023 12 H 3.551548 4.370089 5.151467 2.217342 2.762222 13 C 2.191920 2.546896 3.529457 3.794234 3.915712 14 H 2.498822 3.289241 4.189968 4.901912 4.950960 15 H 2.507815 3.294969 4.200988 3.509288 3.587528 16 C 3.528187 1.482282 2.193207 3.511920 3.334580 17 H 4.198149 2.120757 2.512199 3.033541 2.564399 18 H 4.195933 2.123131 2.504335 4.583572 4.276457 19 C 3.840822 4.388996 5.121150 2.304652 3.380090 20 C 5.116187 3.586466 3.848484 1.497668 2.268305 21 O 6.090284 3.904229 3.848110 2.507437 2.926226 22 O 3.841669 5.269973 6.094775 3.505010 4.565282 23 O 4.734270 4.241522 4.740155 2.357178 3.383578 11 12 13 14 15 11 C 0.000000 12 H 1.090567 0.000000 13 C 3.513612 3.334608 0.000000 14 H 4.581786 4.275191 1.121504 0.000000 15 H 3.044762 2.574200 1.122007 1.796076 0.000000 16 C 3.793358 3.913234 1.521813 2.165192 2.165949 17 H 3.499605 3.577482 2.169275 2.888842 2.256556 18 H 4.904627 4.950222 2.167668 2.253903 2.882031 19 C 1.497900 2.268731 4.284156 5.320589 4.062565 20 C 2.304198 3.380056 4.671353 5.782720 4.652102 21 O 3.505217 4.565858 5.511728 6.587913 5.623566 22 O 2.507302 2.926500 4.858692 5.777378 4.645598 23 O 2.357110 3.383925 4.922962 6.001441 4.909571 16 17 18 19 20 16 C 0.000000 17 H 1.127003 0.000000 18 H 1.126553 1.803834 0.000000 19 C 4.669701 4.642843 5.786983 0.000000 20 C 4.284306 4.054023 5.326721 2.273069 0.000000 21 O 4.858547 4.637738 5.783495 3.404233 1.216989 22 O 5.510460 5.615223 6.593004 1.216255 3.403477 23 O 4.922278 4.900899 6.007836 1.409732 1.409524 21 22 23 21 O 0.000000 22 O 4.445998 0.000000 23 O 2.241821 2.241327 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1492124 0.6787959 0.5598395 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 449.5803415836 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000894 0.000023 0.000468 Rot= 1.000000 0.000019 -0.000067 0.000001 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) = -0.895884075179E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008430954 -0.004623241 -0.005391755 2 1 -0.001241379 -0.000472398 0.000571187 3 6 0.002344954 0.000562410 -0.000583260 4 1 -0.000408589 0.000391338 0.000177250 5 6 -0.005640459 0.006152291 0.006223100 6 1 0.000212196 -0.000975737 0.000276591 7 6 0.000894022 0.000209209 0.001713836 8 1 -0.000198273 -0.001225566 -0.000043899 9 6 -0.002063510 -0.000484307 -0.000852308 10 1 0.000124598 -0.000029894 0.000052853 11 6 -0.001529412 0.000171339 -0.000643870 12 1 -0.000098161 0.000226741 0.000165688 13 6 -0.000388581 0.001086472 0.002171440 14 1 0.002831771 -0.000593199 -0.000014083 15 1 -0.000916200 -0.000708497 -0.002108686 16 6 0.000234646 0.000566713 -0.000144747 17 1 0.000344297 -0.000278187 0.000556508 18 1 -0.000811440 -0.000096783 0.000041248 19 6 -0.000254878 0.001713210 -0.001373206 20 6 -0.000394120 -0.000280980 -0.000449211 21 8 -0.000600273 0.000039632 -0.000266068 22 8 -0.000885715 -0.001409733 0.000320516 23 8 0.000013552 0.000059166 -0.000399122 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430954 RMS 0.002027324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000063159 at pt 22 Maximum DWI gradient std dev = 0.833798332 at pt 26 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25462 NET REACTION COORDINATE UP TO THIS POINT = 9.78492 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138173 -0.725056 1.522113 2 1 0 0.540680 -1.230358 2.299393 3 6 0 1.136250 0.724913 1.521814 4 1 0 0.543361 1.232374 2.299201 5 6 0 1.841663 -1.407449 0.613728 6 1 0 1.863857 -2.511894 0.612275 7 6 0 1.844304 1.408784 0.613479 8 1 0 1.859154 2.508437 0.608491 9 6 0 -0.700328 0.673893 -1.478409 10 1 0 -0.171605 1.379986 -2.119571 11 6 0 -0.699508 -0.674413 -1.477488 12 1 0 -0.172687 -1.379400 -2.119899 13 6 0 2.669279 -0.760916 -0.433437 14 1 0 3.732646 -1.127574 -0.325556 15 1 0 2.308601 -1.128649 -1.437724 16 6 0 2.669715 0.760873 -0.433277 17 1 0 2.317890 1.128198 -1.434864 18 1 0 3.724543 1.126992 -0.315120 19 6 0 -1.604735 -1.136288 -0.378096 20 6 0 -1.604411 1.136530 -0.377891 21 8 0 -1.942278 2.223228 0.052957 22 8 0 -1.942348 -2.223212 0.052673 23 8 0 -2.148289 0.000066 0.253502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102947 0.000000 3 C 1.449970 2.186874 0.000000 4 H 2.188424 2.462734 1.101528 0.000000 5 C 1.336309 2.136676 2.422642 3.390439 0.000000 6 H 2.132419 2.497899 3.439999 4.313812 1.104669 7 C 2.424357 3.392169 1.339437 2.136640 2.816234 8 H 3.436567 4.310001 2.130189 2.493621 3.915928 9 C 3.786855 4.408861 3.518090 4.016092 3.894963 10 H 4.405517 5.181552 3.924193 4.478673 4.392489 11 C 3.518131 4.013972 3.784698 4.409529 3.371658 12 H 3.925655 4.478978 4.404943 5.182907 3.395748 13 C 2.483897 3.495664 2.894974 3.995002 1.483073 14 H 3.210481 4.133952 3.685886 4.757125 2.129882 15 H 3.208336 4.135448 3.683608 4.759739 2.122314 16 C 2.894331 3.995657 2.484993 3.494300 2.546274 17 H 3.683747 4.760875 3.209495 4.135583 3.294393 18 H 3.673529 4.746552 3.199259 4.118944 3.291107 19 C 3.362061 3.432288 3.819257 4.170467 3.596513 20 C 3.820640 4.167905 3.359990 3.433502 4.396654 21 O 4.509987 4.810282 3.725563 3.493680 5.273944 22 O 3.727376 3.492698 4.508612 4.813181 3.911393 23 O 3.596667 3.595854 3.594748 3.598395 4.246243 6 7 8 9 10 6 H 0.000000 7 C 3.920727 0.000000 8 H 5.020335 1.099764 0.000000 9 C 4.592955 3.375086 3.777784 0.000000 10 H 5.172313 3.396215 3.583254 1.090507 0.000000 11 C 3.783423 3.896516 4.585695 1.348306 2.216192 12 H 3.590937 4.394721 5.166020 2.214932 2.759386 13 C 2.192748 2.546412 3.525703 3.808529 3.936639 14 H 2.507636 3.298596 4.195591 4.921951 4.974888 15 H 2.512700 3.295690 4.197308 3.507772 3.592991 16 C 3.528965 1.482157 2.190038 3.529455 3.361545 17 H 4.200857 2.121019 2.508146 3.052528 2.594186 18 H 4.190907 2.115893 2.498224 4.597611 4.301165 19 C 3.860604 4.399600 5.124051 2.303344 3.379087 20 C 5.130333 3.598690 3.853747 1.497511 2.268404 21 O 6.100892 3.913529 3.852383 2.507581 2.926811 22 O 3.857939 5.276801 6.094986 3.504289 4.564779 23 O 4.747207 4.249102 4.741049 2.355875 3.382741 11 12 13 14 15 11 C 0.000000 12 H 1.089604 0.000000 13 C 3.527925 3.362060 0.000000 14 H 4.601770 4.305195 1.129967 0.000000 15 H 3.042472 2.585543 1.128676 1.806882 0.000000 16 C 3.808161 3.937602 1.521789 2.169714 2.170164 17 H 3.515098 3.600041 2.166814 2.884546 2.256868 18 H 4.916136 4.972688 2.166051 2.254604 2.890164 19 C 1.497140 2.267982 4.290823 5.337646 4.054266 20 C 2.303797 3.378510 4.676304 5.797679 4.643916 21 O 3.504721 4.564174 5.514359 6.601205 5.614908 22 O 2.506955 2.926395 4.862275 5.792153 4.635723 23 O 2.355890 3.382153 4.925438 6.016001 4.898787 16 17 18 19 20 16 C 0.000000 17 H 1.123337 0.000000 18 H 1.122794 1.797916 0.000000 19 C 4.676878 4.650983 5.790303 0.000000 20 C 4.290960 4.062229 5.329333 2.272818 0.000000 21 O 4.862652 4.643462 5.783605 3.403834 1.216839 22 O 5.514711 5.620884 6.593390 1.216942 3.404035 23 O 4.925815 4.906120 6.006950 1.409136 1.409260 21 22 23 21 O 0.000000 22 O 4.446440 0.000000 23 O 2.241676 2.241808 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1470572 0.6747232 0.5577507 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 449.1788163652 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000784 0.000026 0.000338 Rot= 1.000000 -0.000001 -0.000377 -0.000023 Ang= -0.04 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) = -0.898527005233E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004291658 0.004079159 0.006931086 2 1 0.000623276 0.000477244 -0.000820392 3 6 -0.000706416 -0.002115524 0.004101578 4 1 -0.000078758 -0.000369823 -0.000331253 5 6 0.007475429 -0.006038943 -0.004431906 6 1 -0.000511604 0.001826997 -0.000279375 7 6 0.002772410 0.001067711 -0.001728723 8 1 -0.000052986 0.001339710 -0.000105194 9 6 -0.001499358 0.001226952 -0.001110711 10 1 0.000130236 -0.000126590 0.000278487 11 6 -0.002092869 -0.000529609 -0.001366671 12 1 0.000530603 -0.000357155 0.000038437 13 6 0.001475483 -0.001338906 -0.001462074 14 1 -0.003087267 0.000610266 0.000164540 15 1 0.000729612 0.000572938 0.001534331 16 6 -0.000065302 -0.000997175 0.000947740 17 1 -0.000609434 0.000456029 -0.001308173 18 1 0.001783479 0.000435022 0.000077925 19 6 -0.000407865 -0.000122107 -0.000385205 20 6 -0.000486660 -0.000263790 -0.000781898 21 8 -0.000559090 0.000234157 -0.000120054 22 8 -0.000616287 -0.000082874 -0.000164443 23 8 -0.000454974 0.000016310 0.000321949 ------------------------------------------------------------------- Cartesian Forces: Max 0.007475429 RMS 0.002003396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000081165 at pt 23 Maximum DWI gradient std dev = 0.919725503 at pt 27 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25395 NET REACTION COORDINATE UP TO THIS POINT = 10.03887 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142783 -0.724207 1.529504 2 1 0 0.555118 -1.232501 2.308474 3 6 0 1.142628 0.723319 1.530027 4 1 0 0.554955 1.230967 2.309778 5 6 0 1.857096 -1.410391 0.618372 6 1 0 1.868895 -2.509294 0.614607 7 6 0 1.859290 1.410518 0.620092 8 1 0 1.874265 2.511565 0.617365 9 6 0 -0.713928 0.675458 -1.487321 10 1 0 -0.190881 1.380309 -2.133071 11 6 0 -0.714579 -0.674080 -1.488549 12 1 0 -0.188846 -1.380522 -2.132687 13 6 0 2.675908 -0.761470 -0.432252 14 1 0 3.730699 -1.126984 -0.317894 15 1 0 2.317145 -1.129345 -1.432757 16 6 0 2.675594 0.760637 -0.433321 17 1 0 2.306749 1.126418 -1.435669 18 1 0 3.738307 1.128398 -0.332667 19 6 0 -1.611038 -1.136163 -0.382282 20 6 0 -1.611149 1.136586 -0.381804 21 8 0 -1.946283 2.223269 0.052218 22 8 0 -1.944739 -2.223348 0.053611 23 8 0 -2.150424 0.000066 0.253942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100230 0.000000 3 C 1.447527 2.185494 0.000000 4 H 2.185652 2.463469 1.100490 0.000000 5 C 1.345828 2.140849 2.427817 3.396056 0.000000 6 H 2.133263 2.495074 3.437331 4.311565 1.098973 7 C 2.428469 3.396623 1.346784 2.142094 2.820910 8 H 3.440536 4.314862 2.136836 2.498954 3.921994 9 C 3.808894 4.433829 3.543089 4.041858 3.923630 10 H 4.429685 5.206786 3.953248 4.507492 4.421839 11 C 3.544143 4.042443 3.809691 4.434886 3.405111 12 H 3.951661 4.505474 4.428819 5.206593 3.428570 13 C 2.490050 3.497313 2.899325 3.998372 1.481676 14 H 3.205062 4.122288 3.679205 4.748678 2.113600 15 H 3.212204 4.136688 3.686454 4.762662 2.120793 16 C 2.899475 3.998307 2.491207 3.498988 2.547422 17 H 3.684004 4.759340 3.211389 4.136192 3.294947 18 H 3.692773 4.762580 3.220445 4.138450 3.299830 19 C 3.377597 3.455673 3.833702 4.188319 3.620008 20 C 3.834030 4.188422 3.377746 3.456230 4.417710 21 O 4.518000 4.825976 3.738334 3.512469 5.290530 22 O 3.736104 3.509340 4.516025 4.824008 3.928587 23 O 3.605113 3.613900 3.604951 3.613953 4.264083 6 7 8 9 10 6 H 0.000000 7 C 3.919827 0.000000 8 H 5.020863 1.101153 0.000000 9 C 4.607789 3.406311 3.807852 0.000000 10 H 5.188586 3.432787 3.620700 1.089673 0.000000 11 C 3.803369 3.926413 4.613602 1.349538 2.215893 12 H 3.613315 4.422958 5.193029 2.217941 2.760832 13 C 2.191363 2.547906 3.529460 3.830003 3.962132 14 H 2.499331 3.289515 4.190477 4.936706 4.996016 15 H 2.509360 3.297685 4.201829 3.528129 3.616490 16 C 3.527232 1.482693 2.193586 3.550639 3.389665 17 H 4.196874 2.122990 2.514084 3.054590 2.605568 18 H 4.198194 2.125570 2.508060 4.621772 4.329369 19 C 3.871590 4.419673 5.143204 2.303885 3.378571 20 C 5.137702 3.622538 3.877759 1.496601 2.267929 21 O 6.104836 3.932611 3.872866 2.506910 2.927030 22 O 3.865266 5.291173 6.109174 3.506058 4.565516 23 O 4.752040 4.266291 4.757922 2.356198 3.382707 11 12 13 14 15 11 C 0.000000 12 H 1.091041 0.000000 13 C 3.552296 3.388439 0.000000 14 H 4.619097 4.326729 1.122168 0.000000 15 H 3.066224 2.613997 1.124746 1.800294 0.000000 16 C 3.829516 3.959472 1.522107 2.165567 2.167808 17 H 3.517529 3.605354 2.169619 2.890480 2.255790 18 H 4.940970 4.995726 2.170301 2.255443 2.885706 19 C 1.496992 2.268537 4.303580 5.342133 4.066222 20 C 2.303743 3.379996 4.688712 5.801997 4.655152 21 O 3.505094 4.566148 5.523407 6.602220 5.623343 22 O 2.508342 2.928039 4.870680 5.792290 4.644328 23 O 2.356352 3.383756 4.933992 6.015384 4.907106 16 17 18 19 20 16 C 0.000000 17 H 1.128957 0.000000 18 H 1.129042 1.807201 0.000000 19 C 4.687822 4.645207 5.809147 0.000000 20 C 4.303506 4.057174 5.349688 2.272749 0.000000 21 O 4.872042 4.637366 5.801848 3.403963 1.217197 22 O 5.521662 5.613736 6.609116 1.217920 3.404413 23 O 4.933685 4.897942 6.024482 1.409516 1.409492 21 22 23 21 O 0.000000 22 O 4.446618 0.000000 23 O 2.241651 2.241876 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1434024 0.6694417 0.5547987 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 448.5353646008 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000510 -0.000072 0.000152 Rot= 1.000000 -0.000007 -0.000238 0.000016 Ang= -0.03 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) = -0.901462128574E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004469394 -0.001987987 -0.002087655 2 1 -0.000518549 -0.000202737 -0.000079145 3 6 0.005399843 0.002937842 -0.002673916 4 1 -0.000401015 0.000160734 -0.000293378 5 6 -0.002707391 0.003762641 0.003481919 6 1 0.000270864 -0.001575351 0.000008096 7 6 -0.002089458 -0.003511693 0.003410967 8 1 0.000147768 -0.000043183 0.000080267 9 6 -0.001795183 -0.001119528 -0.001461628 10 1 0.000478249 0.000292876 0.000065732 11 6 -0.001262651 0.000161279 -0.001257762 12 1 -0.000098926 0.000444989 0.000454627 13 6 -0.000764245 0.001083569 0.001000394 14 1 0.002168126 -0.000560311 -0.000182873 15 1 -0.000179252 -0.000190124 -0.000573287 16 6 0.000994611 0.001261904 -0.000622969 17 1 0.000750310 -0.000484413 0.001736086 18 1 -0.002349408 -0.000654317 -0.000097830 19 6 -0.001155233 -0.001557986 0.000664200 20 6 -0.000878806 0.000477170 0.000178105 21 8 -0.000402968 -0.000335160 -0.000408903 22 8 0.000034583 0.001736581 -0.001104072 23 8 -0.000110663 -0.000096794 -0.000236974 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399843 RMS 0.001614356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000056353 at pt 22 Maximum DWI gradient std dev = 0.836000340 at pt 26 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25554 NET REACTION COORDINATE UP TO THIS POINT = 10.29441 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157871 -0.723910 1.536644 2 1 0 0.565131 -1.230902 2.314194 3 6 0 1.161661 0.725382 1.536779 4 1 0 0.567533 1.231801 2.314771 5 6 0 1.864582 -1.409546 0.624957 6 1 0 1.881942 -2.511377 0.621576 7 6 0 1.861205 1.406936 0.623167 8 1 0 1.887035 2.511148 0.624620 9 6 0 -0.727562 0.674694 -1.497202 10 1 0 -0.204832 1.381586 -2.143571 11 6 0 -0.727473 -0.673969 -1.496893 12 1 0 -0.207466 -1.378471 -2.145144 13 6 0 2.678940 -0.761261 -0.430643 14 1 0 3.741028 -1.129171 -0.331176 15 1 0 2.312830 -1.127236 -1.430570 16 6 0 2.678322 0.760485 -0.429246 17 1 0 2.317806 1.129137 -1.426241 18 1 0 3.733684 1.125706 -0.320933 19 6 0 -1.616121 -1.136533 -0.383789 20 6 0 -1.617205 1.136691 -0.384604 21 8 0 -1.950388 2.223183 0.049543 22 8 0 -1.950503 -2.222304 0.048054 23 8 0 -2.151704 0.000093 0.254878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101347 0.000000 3 C 1.449297 2.187983 0.000000 4 H 2.186044 2.462704 1.102143 0.000000 5 C 1.341905 2.138693 2.425579 3.393305 0.000000 6 H 2.134635 2.497712 3.439914 4.313463 1.101972 7 C 2.422731 3.390807 1.337372 2.136769 2.816485 8 H 3.439341 4.313354 2.132407 2.496882 3.920758 9 C 3.836036 4.452987 3.574462 4.064330 3.945482 10 H 4.453544 5.223945 3.980312 4.527228 4.442706 11 C 3.572025 4.062682 3.837992 4.453963 3.429587 12 H 3.980974 4.528176 4.456149 5.225417 3.459452 13 C 2.487018 3.496123 2.895339 3.995952 1.482479 14 H 3.213360 4.134568 3.685343 4.758812 2.124582 15 H 3.209511 4.133819 3.682736 4.758014 2.122692 16 C 2.894810 3.994704 2.483294 3.493880 2.546086 17 H 3.682108 4.757364 3.206116 4.131484 3.295109 18 H 3.675117 4.747339 3.197915 4.121008 3.288732 19 C 3.399022 3.470717 3.856343 4.202330 3.634198 20 C 3.854099 4.201381 3.403379 3.474011 4.430054 21 O 4.534104 4.836030 3.760337 3.529026 5.299228 22 O 3.758068 3.527986 4.537700 4.838322 3.943129 23 O 3.622208 3.624544 3.625977 3.626916 4.272540 6 7 8 9 10 6 H 0.000000 7 C 3.918368 0.000000 8 H 5.022528 1.104515 0.000000 9 C 4.631391 3.425472 3.835467 0.000000 10 H 5.211125 3.453113 3.648931 1.091208 0.000000 11 C 3.830538 3.940314 4.634807 1.348663 2.217352 12 H 3.647443 4.438630 5.214178 2.214907 2.760058 13 C 2.192094 2.545640 3.528364 3.847567 3.980208 14 H 2.504881 3.297930 4.195564 4.958008 5.015823 15 H 2.512532 3.292997 4.200350 3.534880 3.625076 16 C 3.527539 1.480929 2.191252 3.570425 3.411342 17 H 4.199628 2.117954 2.510288 3.079906 2.634766 18 H 4.188752 2.115797 2.494721 4.635703 4.347343 19 C 3.890681 4.424363 5.156991 2.304293 3.380753 20 C 5.154108 3.631525 3.897097 1.497592 2.269082 21 O 6.118009 3.939993 3.890945 2.507099 2.926602 22 O 3.885888 5.294455 6.120841 3.503712 4.564933 23 O 4.765737 4.268288 4.770065 2.356492 3.383991 11 12 13 14 15 11 C 0.000000 12 H 1.089476 0.000000 13 C 3.570456 3.413473 0.000000 14 H 4.640431 4.352382 1.128398 0.000000 15 H 3.074621 2.631659 1.125979 1.802337 0.000000 16 C 3.846683 3.980855 1.521747 2.170199 2.167885 17 H 3.539761 3.630691 2.166850 2.885253 2.256383 18 H 4.952134 5.013114 2.164524 2.254912 2.885458 19 C 1.497552 2.268307 4.311678 5.357412 4.066017 20 C 2.303758 3.378299 4.696935 5.817873 4.654524 21 O 3.504351 4.563588 5.528848 6.616301 5.620594 22 O 2.505994 2.925808 4.878067 5.807950 4.643438 23 O 2.356162 3.382397 4.938089 6.028514 4.903435 16 17 18 19 20 16 C 0.000000 17 H 1.122442 0.000000 18 H 1.122010 1.796226 0.000000 19 C 4.694996 4.657869 5.808794 0.000000 20 C 4.312201 4.070550 5.351280 2.273224 0.000000 21 O 4.877877 4.646758 5.800896 3.403998 1.216536 22 O 5.527284 5.623537 6.607217 1.215401 3.403106 23 O 4.937143 4.906875 6.019665 1.409490 1.409427 21 22 23 21 O 0.000000 22 O 4.445487 0.000000 23 O 2.241611 2.241050 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1419523 0.6650770 0.5523805 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 448.1518602992 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000182 0.000080 -0.000069 Rot= 1.000000 -0.000086 -0.000158 0.000028 Ang= -0.02 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) = -0.904031605987E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001055877 0.000009772 0.001560923 2 1 0.000134543 0.000275147 -0.000245834 3 6 -0.003730683 -0.003401651 0.005363336 4 1 0.000542383 -0.000255509 -0.000339619 5 6 0.001539074 -0.000563328 -0.000264637 6 1 -0.000165369 0.000342613 -0.000007564 7 6 0.004841478 0.005868122 -0.002050776 8 1 -0.000623896 -0.001667254 -0.000356605 9 6 -0.001222246 0.000775565 -0.000974222 10 1 -0.000236369 -0.000486669 0.000474905 11 6 -0.001526885 0.000114583 -0.000737456 12 1 0.000436736 -0.000419415 -0.000088557 13 6 0.001726392 -0.000879437 0.000117000 14 1 -0.001765420 0.000624197 0.000118094 15 1 -0.000122261 -0.000042449 0.000225239 16 6 0.000052817 -0.001517010 0.000591424 17 1 -0.000785146 0.000507610 -0.001976078 18 1 0.002264389 0.000697123 0.000217182 19 6 -0.000071644 0.002946075 -0.002156675 20 6 -0.000352671 -0.000908193 -0.000940306 21 8 -0.000703287 0.000788165 0.000150285 22 8 -0.001241193 -0.002959076 0.001155353 23 8 -0.000046620 0.000151021 0.000164590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005868122 RMS 0.001623996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000049477 at pt 22 Maximum DWI gradient std dev = 0.853524286 at pt 26 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25503 NET REACTION COORDINATE UP TO THIS POINT = 10.54944 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169942 -0.724982 1.544411 2 1 0 0.581384 -1.231876 2.324280 3 6 0 1.167131 0.723025 1.546040 4 1 0 0.585609 1.231694 2.327797 5 6 0 1.870864 -1.408332 0.628275 6 1 0 1.893665 -2.511603 0.628508 7 6 0 1.878764 1.411556 0.632318 8 1 0 1.888089 2.507821 0.625238 9 6 0 -0.740798 0.674581 -1.506362 10 1 0 -0.224706 1.379206 -2.157002 11 6 0 -0.740353 -0.674488 -1.506228 12 1 0 -0.221525 -1.381467 -2.155806 13 6 0 2.683702 -0.760991 -0.427333 14 1 0 3.741519 -1.125739 -0.325573 15 1 0 2.314517 -1.130311 -1.424496 16 6 0 2.684189 0.760863 -0.429763 17 1 0 2.305159 1.126762 -1.428631 18 1 0 3.747472 1.128725 -0.338521 19 6 0 -1.624136 -1.135788 -0.390567 20 6 0 -1.623033 1.136531 -0.389133 21 8 0 -1.952690 2.223534 0.049229 22 8 0 -1.951921 -2.223876 0.049612 23 8 0 -2.153850 0.000146 0.253787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100699 0.000000 3 C 1.448011 2.184124 0.000000 4 H 2.187172 2.463576 1.099116 0.000000 5 C 1.340732 2.137832 2.424916 3.392638 0.000000 6 H 2.134166 2.497083 3.439845 4.314031 1.103506 7 C 2.428814 3.396125 1.347362 2.139918 2.819902 8 H 3.436805 4.310401 2.133812 2.494727 3.916192 9 C 3.862242 4.478455 3.599958 4.095181 3.964338 10 H 4.480302 5.248754 4.010025 4.559802 4.463132 11 C 3.599746 4.090289 3.861072 4.482349 3.451534 12 H 4.007338 4.553923 4.478941 5.251931 3.482804 13 C 2.486069 3.494689 2.897671 3.995439 1.481238 14 H 3.204755 4.125462 3.680807 4.749488 2.118734 15 H 3.207608 4.131270 3.684486 4.758981 2.118489 16 C 2.897937 3.997192 2.491323 3.497121 2.546831 17 H 3.681935 4.755934 3.210417 4.132628 3.293353 18 H 3.691250 4.763094 3.220920 4.137299 3.300457 19 C 3.423415 3.499135 3.872570 4.228173 3.650663 20 C 3.873568 4.222726 3.420657 3.502694 4.440581 21 O 4.547543 4.851520 3.771637 3.552264 5.305215 22 O 3.771888 3.546240 4.544448 4.854910 3.951411 23 O 3.638559 3.645042 3.636122 3.650050 4.280464 6 7 8 9 10 6 H 0.000000 7 C 3.923189 0.000000 8 H 5.019428 1.096327 0.000000 9 C 4.652938 3.461096 3.849095 0.000000 10 H 5.233064 3.493700 3.671312 1.089119 0.000000 11 C 3.856182 3.973000 4.645314 1.349069 2.215188 12 H 3.674731 4.470551 5.226015 2.217826 2.760675 13 C 2.191712 2.547695 3.525059 3.866830 4.003878 14 H 2.499090 3.290179 4.188317 4.972582 5.035853 15 H 2.509962 3.298705 4.197530 3.549547 3.644434 16 C 3.529008 1.483283 2.190585 3.591246 3.439095 17 H 4.199863 2.123777 2.509909 3.080318 2.644706 18 H 4.198063 2.124758 2.507597 4.659900 4.375822 19 C 3.912327 4.450344 5.161731 2.302764 3.376965 20 C 5.168330 3.658084 3.903506 1.496643 2.267062 21 O 6.127930 3.959714 3.894121 2.507549 2.926820 22 O 3.899544 5.313196 6.120945 3.505556 4.564495 23 O 4.778250 4.289211 4.771129 2.355780 3.381612 11 12 13 14 15 11 C 0.000000 12 H 1.091308 0.000000 13 C 3.591052 3.436998 0.000000 14 H 4.656689 4.372741 1.123553 0.000000 15 H 3.089772 2.651303 1.125623 1.801107 0.000000 16 C 3.866070 4.001497 1.521856 2.165194 2.168569 17 H 3.539162 3.633749 2.170139 2.890264 2.257096 18 H 4.975510 5.035527 2.170374 2.254509 2.887204 19 C 1.496185 2.267982 4.324268 5.366057 4.072104 20 C 2.303653 3.380188 4.706381 5.822398 4.659920 21 O 3.505387 4.566743 5.534495 6.616805 5.623984 22 O 2.507815 2.927079 4.884313 5.810501 4.644500 23 O 2.356004 3.383618 4.944205 6.029813 4.905188 16 17 18 19 20 16 C 0.000000 17 H 1.129285 0.000000 18 H 1.128813 1.807930 0.000000 19 C 4.707492 4.651458 5.829657 0.000000 20 C 4.323764 4.063415 5.370749 2.272320 0.000000 21 O 4.885640 4.638561 5.817285 3.403882 1.217543 22 O 5.534617 5.615577 6.623720 1.218661 3.404849 23 O 4.944952 4.897198 6.037394 1.409303 1.409426 21 22 23 21 O 0.000000 22 O 4.447410 0.000000 23 O 2.241821 2.242484 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1383774 0.6602512 0.5496357 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 447.5583262582 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000849 -0.000015 0.000359 Rot= 1.000000 0.000067 -0.000203 -0.000033 Ang= 0.02 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) = -0.906154570205E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472697 0.001308124 0.001949856 2 1 -0.000109030 -0.000226987 0.000108634 3 6 0.006525561 0.003234322 -0.003692221 4 1 -0.000948070 0.000248017 0.000440925 5 6 0.002448802 -0.002581659 0.000231640 6 1 -0.000441061 0.001212472 -0.000223044 7 6 -0.003188362 -0.007107983 0.002905846 8 1 0.000478635 0.003160786 0.000302006 9 6 -0.001389363 -0.000526570 -0.000965301 10 1 0.000612361 0.000539325 -0.000277425 11 6 -0.001022287 -0.000324163 -0.001808134 12 1 -0.000167289 0.000548885 0.000516139 13 6 -0.000246099 0.000891022 -0.000448978 14 1 0.001091253 -0.000505069 0.000078375 15 1 0.000098258 0.000086851 -0.000308196 16 6 0.000815566 0.001525334 -0.000296351 17 1 0.000868795 -0.000578167 0.001961431 18 1 -0.002200228 -0.000666303 -0.000229093 19 6 -0.001429040 -0.003355935 0.001918511 20 6 -0.001238407 0.001186053 0.000399408 21 8 -0.000091626 -0.001093873 -0.000719883 22 8 0.000294051 0.003160540 -0.001666896 23 8 -0.000289723 -0.000135020 -0.000177249 ------------------------------------------------------------------- Cartesian Forces: Max 0.007107983 RMS 0.001814528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000065404 at pt 24 Maximum DWI gradient std dev = 0.968414999 at pt 22 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25447 NET REACTION COORDINATE UP TO THIS POINT = 10.80391 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181555 -0.723716 1.553920 2 1 0 0.601796 -1.231053 2.339319 3 6 0 1.185845 0.724863 1.553229 4 1 0 0.603311 1.231133 2.339640 5 6 0 1.885012 -1.411262 0.636964 6 1 0 1.897375 -2.509072 0.632278 7 6 0 1.878836 1.406902 0.632967 8 1 0 1.906012 2.513156 0.636800 9 6 0 -0.752827 0.675151 -1.514496 10 1 0 -0.240257 1.382017 -2.169063 11 6 0 -0.753039 -0.673816 -1.515021 12 1 0 -0.241873 -1.378822 -2.169261 13 6 0 2.687935 -0.761300 -0.427536 14 1 0 3.749035 -1.126551 -0.334431 15 1 0 2.310777 -1.129444 -1.423185 16 6 0 2.685524 0.760517 -0.427856 17 1 0 2.311806 1.126594 -1.421767 18 1 0 3.743373 1.127997 -0.335414 19 6 0 -1.627614 -1.136509 -0.390495 20 6 0 -1.629101 1.136694 -0.391475 21 8 0 -1.957300 2.223144 0.045968 22 8 0 -1.956766 -2.222385 0.045676 23 8 0 -2.154749 0.000111 0.254330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100166 0.000000 3 C 1.448586 2.187387 0.000000 4 H 2.184756 2.462186 1.101860 0.000000 5 C 1.344759 2.139423 2.427222 3.394718 0.000000 6 H 2.132913 2.495165 3.436970 4.310315 1.097890 7 C 2.423611 3.391354 1.338767 2.137894 2.818173 8 H 3.441407 4.314933 2.134589 2.498054 3.924473 9 C 3.887652 4.507828 3.629305 4.123419 3.992504 10 H 4.507357 5.278513 4.039935 4.589420 4.493658 11 C 3.628160 4.123352 3.889696 4.508539 3.483414 12 H 4.039479 4.589217 4.507860 5.277915 3.521305 13 C 2.489329 3.496875 2.896271 3.996587 1.483339 14 H 3.212490 4.130977 3.682518 4.754462 2.121143 15 H 3.209814 4.133688 3.682794 4.758846 2.122477 16 C 2.896947 3.995689 2.484956 3.495157 2.547800 17 H 3.681824 4.756932 3.206209 4.132561 3.295639 18 H 3.682572 4.752770 3.204753 4.126323 3.293457 19 C 3.441305 3.525776 3.893369 4.246927 3.670109 20 C 3.891719 4.247396 3.446070 3.528679 4.460802 21 O 4.561833 4.872362 3.794211 3.577952 5.321799 22 O 3.790761 3.576280 4.564536 4.872684 3.970743 23 O 3.652915 3.668990 3.656771 3.670262 4.296283 6 7 8 9 10 6 H 0.000000 7 C 3.916018 0.000000 8 H 5.022237 1.106594 0.000000 9 C 4.665992 3.474580 3.882752 0.000000 10 H 5.249529 3.513196 3.709288 1.091258 0.000000 11 C 3.873468 3.983718 4.675219 1.348968 2.217468 12 H 3.701685 4.484434 5.256889 2.215535 2.760839 13 C 2.191551 2.545665 3.530762 3.883777 4.025051 14 H 2.504902 3.294220 4.193744 4.990535 5.056999 15 H 2.509821 3.293537 4.204273 3.556765 3.656713 16 C 3.526368 1.481183 2.193826 3.606984 3.460962 17 H 4.196299 2.118482 2.514940 3.099093 2.671464 18 H 4.191945 2.119445 2.497952 4.670238 4.392733 19 C 3.918614 4.451023 5.182847 2.304505 3.380981 20 C 5.174525 3.664440 3.930524 1.497349 2.269116 21 O 6.131570 3.965698 3.918975 2.506409 2.926106 22 O 3.909053 5.313048 6.139692 3.504186 4.565433 23 O 4.781062 4.288617 4.790768 2.355804 3.383457 11 12 13 14 15 11 C 0.000000 12 H 1.089199 0.000000 13 C 3.609790 3.463917 0.000000 14 H 4.676262 4.399726 1.126059 0.000000 15 H 3.098871 2.671113 1.126541 1.803878 0.000000 16 C 3.881102 4.022303 1.521819 2.168135 2.168656 17 H 3.555763 3.654741 2.166591 2.885237 2.256039 18 H 4.985552 5.052655 2.166075 2.254556 2.886454 19 C 1.497839 2.267818 4.331988 5.376950 4.071538 20 C 2.303863 3.378275 4.715982 5.835227 4.660735 21 O 3.504185 4.563342 5.541600 6.627776 5.622699 22 O 2.506551 2.925475 4.892029 5.822499 4.643705 23 O 2.355753 3.381471 4.949372 6.039095 4.902130 16 17 18 19 20 16 C 0.000000 17 H 1.123182 0.000000 18 H 1.123669 1.797095 0.000000 19 C 4.712034 4.658775 5.829110 0.000000 20 C 4.331146 4.073371 5.372774 2.273204 0.000000 21 O 4.890767 4.645636 5.817429 3.403890 1.216325 22 O 5.538302 5.620476 6.622830 1.215612 3.403215 23 O 4.946902 4.901875 6.033885 1.409105 1.408968 21 22 23 21 O 0.000000 22 O 4.445529 0.000000 23 O 2.241490 2.241031 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362754 0.6558644 0.5472576 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 447.1219263431 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000864 -0.000105 0.000442 Rot= 1.000000 0.000038 -0.000286 0.000009 Ang= 0.03 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) = -0.908528004958E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004026430 -0.001718267 -0.001151362 2 1 -0.000534026 -0.000012101 0.000018246 3 6 -0.002312461 -0.002377242 0.004048099 4 1 0.000282309 -0.000066705 -0.000466596 5 6 -0.001284537 0.004378123 0.001336645 6 1 0.000284167 -0.002205895 0.000071441 7 6 0.004188801 0.006025401 -0.001007877 8 1 -0.000651251 -0.003136317 -0.000457329 9 6 -0.001132678 0.000217650 -0.001340887 10 1 -0.000146776 -0.000502131 0.000591417 11 6 -0.001476514 0.000498163 -0.000269779 12 1 0.000542126 -0.000448876 -0.000248814 13 6 0.000163325 -0.000876067 0.000732472 14 1 -0.000429500 0.000125492 -0.000156649 15 1 0.000233113 0.000119281 0.000490161 16 6 0.000091604 -0.001079241 0.000384145 17 1 -0.000676192 0.000447227 -0.001555644 18 1 0.001130521 0.000374444 0.000341123 19 6 0.000023643 0.002488879 -0.002224928 20 6 0.000008277 -0.000998539 -0.001124279 21 8 -0.000848604 0.001165637 0.000364818 22 8 -0.001044263 -0.002483871 0.000965137 23 8 -0.000437517 0.000064954 0.000660441 ------------------------------------------------------------------- Cartesian Forces: Max 0.006025401 RMS 0.001616966 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= -0.0005263559 Current lowest Hessian eigenvalue = 0.0002159819 Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000063673 at pt 26 Maximum DWI gradient std dev = 0.921492910 at pt 38 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25501 NET REACTION COORDINATE UP TO THIS POINT = 11.05892 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196111 -0.724734 1.560087 2 1 0 0.613575 -1.231364 2.345795 3 6 0 1.195321 0.723988 1.561663 4 1 0 0.615670 1.231113 2.348136 5 6 0 1.888620 -1.407805 0.638040 6 1 0 1.909072 -2.511299 0.637004 7 6 0 1.894903 1.410659 0.642040 8 1 0 1.908386 2.508824 0.636117 9 6 0 -0.767175 0.674651 -1.524921 10 1 0 -0.256160 1.380206 -2.179422 11 6 0 -0.766468 -0.674057 -1.524461 12 1 0 -0.254136 -1.380053 -2.179580 13 6 0 2.691645 -0.761447 -0.424753 14 1 0 3.752632 -1.128376 -0.336525 15 1 0 2.315645 -1.128664 -1.418521 16 6 0 2.691268 0.760516 -0.426311 17 1 0 2.304681 1.125765 -1.420560 18 1 0 3.751746 1.128292 -0.342323 19 6 0 -1.635834 -1.136112 -0.396422 20 6 0 -1.635676 1.136511 -0.396246 21 8 0 -1.960522 2.223351 0.045593 22 8 0 -1.959660 -2.223419 0.045979 23 8 0 -2.156425 0.000014 0.256361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101526 0.000000 3 C 1.448723 2.185564 0.000000 4 H 2.187069 2.462479 1.100777 0.000000 5 C 1.340271 2.138527 2.424517 3.392450 0.000000 6 H 2.133591 2.497302 3.439697 4.313527 1.103684 7 C 2.427143 3.394830 1.344113 2.139962 2.818474 8 H 3.437579 4.311443 2.133246 2.496932 3.916680 9 C 3.915360 4.530100 3.657982 4.149998 4.008525 10 H 4.530320 5.296634 4.066097 4.613145 4.506793 11 C 3.656326 4.146564 3.915011 4.531775 3.502041 12 H 4.064205 4.610211 4.530432 5.298581 3.539937 13 C 2.485469 3.495015 2.896782 3.996108 1.480593 14 H 3.208716 4.130269 3.684319 4.755536 2.121885 15 H 3.207588 4.132513 3.683605 4.758799 2.118894 16 C 2.896073 3.996119 2.488219 3.496731 2.545330 17 H 3.679338 4.754085 3.207142 4.131214 3.290884 18 H 3.685666 4.758369 3.213088 4.133293 3.296079 19 C 3.466565 3.548051 3.912737 4.266805 3.683165 20 C 3.912862 4.264358 3.466718 3.550936 4.468104 21 O 4.577033 4.883847 3.808662 3.594858 5.324677 22 O 3.807554 3.590942 4.575851 4.885288 3.978068 23 O 3.669395 3.681701 3.669081 3.684513 4.300003 6 7 8 9 10 6 H 0.000000 7 C 3.921988 0.000000 8 H 5.020123 1.098263 0.000000 9 C 4.688976 3.510568 3.897807 0.000000 10 H 5.269185 3.548049 3.726433 1.089641 0.000000 11 C 3.899475 4.015304 4.685475 1.348708 2.215714 12 H 3.727242 4.513090 5.265739 2.216663 2.760260 13 C 2.191285 2.547722 3.526133 3.903355 4.044144 14 H 2.501789 3.294760 4.192433 5.009176 5.075399 15 H 2.510411 3.297135 4.197466 3.573100 3.672544 16 C 3.528065 1.482652 2.190488 3.629758 3.484931 17 H 4.197417 2.122122 2.509945 3.106557 2.683006 18 H 4.195373 2.120511 2.502237 4.693077 4.416074 19 C 3.940237 4.475550 5.187792 2.303680 3.378527 20 C 5.190315 3.690283 3.938197 1.497170 2.267635 21 O 6.143325 3.985037 3.924113 2.507801 2.926848 22 O 3.924191 5.330991 6.140371 3.505504 4.565133 23 O 4.793730 4.307195 4.791766 2.357566 3.383634 11 12 13 14 15 11 C 0.000000 12 H 1.090915 0.000000 13 C 3.629813 3.484209 0.000000 14 H 4.694664 4.417509 1.126106 0.000000 15 H 3.117260 2.691872 1.124189 1.798791 0.000000 16 C 3.901265 4.041211 1.521964 2.168518 2.166697 17 H 3.561195 3.660980 2.168626 2.890129 2.254456 18 H 5.006014 5.070936 2.168345 2.256675 2.883477 19 C 1.497252 2.268975 4.343760 5.388805 4.081534 20 C 2.303595 3.379649 4.725332 5.845267 4.667869 21 O 3.505112 4.565925 5.547333 6.634774 5.627188 22 O 2.508089 2.928001 4.898325 5.828869 4.649890 23 O 2.357473 3.384834 4.954545 6.044976 4.906990 16 17 18 19 20 16 C 0.000000 17 H 1.127557 0.000000 18 H 1.125579 1.804605 0.000000 19 C 4.724606 4.657532 5.844354 0.000000 20 C 4.343354 4.071333 5.387699 2.272622 0.000000 21 O 4.899156 4.641795 5.829206 3.403938 1.217362 22 O 5.545994 5.617150 6.633619 1.217710 3.404358 23 O 4.954243 4.897024 6.044660 1.409937 1.410213 21 22 23 21 O 0.000000 22 O 4.446770 0.000000 23 O 2.241881 2.242015 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1334237 0.6511290 0.5445267 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 446.5793762706 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000431 0.000176 0.000134 Rot= 1.000000 -0.000050 -0.000275 -0.000009 Ang= -0.03 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) = -0.911223411507E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871136 0.001642274 0.002669046 2 1 0.000201285 0.000074526 -0.000356449 3 6 0.002908212 0.001194880 -0.000484768 4 1 -0.000142277 -0.000073053 -0.000179280 5 6 0.002391652 -0.003439155 -0.000032841 6 1 -0.000364566 0.001277439 -0.000190733 7 6 -0.001134438 -0.003584381 0.001139878 8 1 0.000229414 0.001996409 0.000185995 9 6 -0.001366626 -0.000043371 -0.000305184 10 1 0.000270118 0.000278115 -0.000188096 11 6 -0.001221337 -0.000534992 -0.000938278 12 1 -0.000158680 0.000275697 0.000373873 13 6 0.001445537 0.000864997 -0.000249253 14 1 -0.000328424 0.000162660 0.000349180 15 1 -0.000465431 -0.000313530 -0.000981317 16 6 0.000113556 0.000521498 -0.000177292 17 1 0.000488505 -0.000223520 0.000958598 18 1 -0.000186380 -0.000101018 -0.000188071 19 6 -0.000970310 -0.001113405 0.000932632 20 6 -0.001153467 0.000447347 0.000602579 21 8 -0.000146509 -0.000821028 -0.000672981 22 8 -0.000039007 0.001453788 -0.000992468 23 8 0.000500309 0.000057821 -0.001274768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584381 RMS 0.001089779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033577 at pt 25 Maximum DWI gradient std dev = 0.773336669 at pt 53 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25660 NET REACTION COORDINATE UP TO THIS POINT = 11.31551 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208184 -0.723753 1.569731 2 1 0 0.627254 -1.231178 2.354906 3 6 0 1.210516 0.724566 1.569825 4 1 0 0.630879 1.232301 2.355914 5 6 0 1.902863 -1.410561 0.646773 6 1 0 1.916576 -2.510461 0.641523 7 6 0 1.901150 1.408110 0.645237 8 1 0 1.919414 2.510627 0.642897 9 6 0 -0.778455 0.674681 -1.529627 10 1 0 -0.268443 1.380331 -2.186183 11 6 0 -0.778744 -0.674415 -1.529955 12 1 0 -0.268835 -1.379677 -2.185886 13 6 0 2.697407 -0.760873 -0.424767 14 1 0 3.756525 -1.126432 -0.338686 15 1 0 2.308991 -1.128811 -1.418104 16 6 0 2.695895 0.760929 -0.424435 17 1 0 2.310096 1.128046 -1.414743 18 1 0 3.757300 1.127816 -0.344940 19 6 0 -1.642504 -1.136225 -0.399312 20 6 0 -1.642831 1.136614 -0.398867 21 8 0 -1.965769 2.223237 0.042642 22 8 0 -1.965432 -2.222712 0.042232 23 8 0 -2.161597 0.000273 0.249818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100663 0.000000 3 C 1.448321 2.186660 0.000000 4 H 2.185752 2.463482 1.100777 0.000000 5 C 1.343925 2.139410 2.426960 3.394676 0.000000 6 H 2.134411 2.496917 3.438846 4.312819 1.099998 7 C 2.424816 3.392878 1.341294 2.137969 2.818672 8 H 3.438908 4.312976 2.133482 2.495770 3.921225 9 C 3.938067 4.549495 3.683082 4.170682 4.034156 10 H 4.551317 5.314484 4.089614 4.632638 4.530926 11 C 3.682169 4.168808 3.939916 4.552206 3.531441 12 H 4.088579 4.630747 4.552108 5.316000 3.569480 13 C 2.489414 3.497613 2.897545 3.996931 1.483776 14 H 3.209088 4.130224 3.681137 4.753331 2.118472 15 H 3.209830 4.132109 3.683663 4.757533 2.123215 16 C 2.897285 3.996561 2.486914 3.495256 2.547892 17 H 3.681094 4.754802 3.206168 4.128982 3.295483 18 H 3.686769 4.759329 3.211704 4.132800 3.296329 19 C 3.489081 3.570228 3.934433 4.285960 3.706640 20 C 3.932509 4.282871 3.491006 3.573196 4.489255 21 O 4.592464 4.899318 3.829764 3.616043 5.341889 22 O 3.827789 3.612979 4.594196 4.902149 3.998596 23 O 3.690773 3.704802 3.692989 3.708295 4.320632 6 7 8 9 10 6 H 0.000000 7 C 3.918603 0.000000 8 H 5.021089 1.102671 0.000000 9 C 4.703425 3.528205 3.920339 0.000000 10 H 5.282849 3.567190 3.750730 1.090468 0.000000 11 C 3.918052 4.031154 4.705936 1.349096 2.216534 12 H 3.748191 4.527234 5.284403 2.216026 2.760008 13 C 2.192654 2.546256 3.528156 3.919585 4.060001 14 H 2.502350 3.291569 4.191263 5.022787 5.088957 15 H 2.510978 3.295403 4.200596 3.577337 3.678166 16 C 3.527832 1.481438 2.191703 3.646915 3.503529 17 H 4.197835 2.118771 2.509591 3.123761 2.703263 18 H 4.195048 2.122336 2.503161 4.709765 4.434021 19 C 3.954606 4.485778 5.203171 2.302949 3.378462 20 C 5.201244 3.704546 3.957622 1.496378 2.267782 21 O 6.151354 3.997576 3.941769 2.505947 2.925588 22 O 3.938519 5.338252 6.152830 3.503504 4.563718 23 O 4.805072 4.317901 4.807394 2.352516 3.379747 11 12 13 14 15 11 C 0.000000 12 H 1.089792 0.000000 13 C 3.648636 3.504719 0.000000 14 H 4.710850 4.436193 1.123733 0.000000 15 H 3.122994 2.701409 1.128258 1.805687 0.000000 16 C 3.918610 4.058883 1.521803 2.166662 2.169837 17 H 3.578138 3.678888 2.167504 2.886647 2.256860 18 H 5.022747 5.087865 2.167231 2.254257 2.888191 19 C 1.495895 2.266733 4.356187 5.399378 4.080723 20 C 2.303439 3.378316 4.736960 5.854746 4.667750 21 O 3.504066 4.563651 5.555951 6.641562 5.625263 22 O 2.505439 2.924664 4.908883 5.838469 4.647569 23 O 2.352675 3.379270 4.964305 6.053096 4.903362 16 17 18 19 20 16 C 0.000000 17 H 1.124422 0.000000 18 H 1.125836 1.799688 0.000000 19 C 4.735137 4.667019 5.855486 0.000000 20 C 4.355035 4.081385 5.400407 2.272839 0.000000 21 O 4.907913 4.648272 5.839836 3.403794 1.216540 22 O 5.554085 5.624099 6.642710 1.216428 3.403485 23 O 4.962705 4.902925 6.054620 1.407998 1.407544 21 22 23 21 O 0.000000 22 O 4.445949 0.000000 23 O 2.241169 2.241257 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1319266 0.6461803 0.5414526 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 446.1154904332 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000478 -0.000068 0.000134 Rot= 1.000000 0.000026 -0.000041 0.000011 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) = -0.913321842535E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002507158 -0.001340964 -0.000738773 2 1 -0.000019401 0.000042947 0.000040514 3 6 0.000126356 -0.000831989 0.001259364 4 1 0.000019616 0.000022045 0.000082653 5 6 -0.000551813 0.002701936 0.000568693 6 1 0.000117593 -0.000785615 0.000070873 7 6 0.001537861 0.001799545 0.000061223 8 1 -0.000133325 -0.000703459 -0.000101511 9 6 -0.000171639 0.000004944 -0.001670895 10 1 0.000001279 -0.000121115 0.000105897 11 6 -0.000153272 0.000475635 -0.001447573 12 1 0.000210937 -0.000174151 -0.000220218 13 6 -0.001581789 -0.000744994 0.000409648 14 1 0.000850951 -0.000306316 -0.000376358 15 1 0.000776018 0.000437191 0.001389351 16 6 0.000997197 -0.000492867 0.000241645 17 1 -0.000353519 0.000203312 -0.000846716 18 1 -0.000229653 -0.000001669 0.000260460 19 6 -0.000358990 -0.000068079 -0.001029812 20 6 -0.000086190 0.000247382 -0.001261361 21 8 -0.000731559 0.000777199 0.000275352 22 8 -0.000798157 -0.000962422 0.000387655 23 8 -0.001975659 -0.000178498 0.002539888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701936 RMS 0.000903470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021768 at pt 26 Maximum DWI gradient std dev = 0.732124010 at pt 54 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25577 NET REACTION COORDINATE UP TO THIS POINT = 11.57128 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221956 -0.724994 1.576682 2 1 0 0.644907 -1.231794 2.365271 3 6 0 1.221941 0.723531 1.577511 4 1 0 0.646512 1.230733 2.366957 5 6 0 1.906887 -1.408406 0.648441 6 1 0 1.920987 -2.509983 0.642776 7 6 0 1.910265 1.409254 0.650424 8 1 0 1.927304 2.510796 0.646936 9 6 0 -0.791900 0.675250 -1.542793 10 1 0 -0.284081 1.381516 -2.199928 11 6 0 -0.791766 -0.673544 -1.543176 12 1 0 -0.283318 -1.379983 -2.200395 13 6 0 2.700778 -0.761542 -0.419539 14 1 0 3.764754 -1.127004 -0.341186 15 1 0 2.319799 -1.129784 -1.409063 16 6 0 2.699824 0.760296 -0.422720 17 1 0 2.305943 1.125339 -1.413257 18 1 0 3.759500 1.128931 -0.346960 19 6 0 -1.648603 -1.136155 -0.403547 20 6 0 -1.649161 1.136759 -0.403972 21 8 0 -1.969525 2.223521 0.040502 22 8 0 -1.968300 -2.223211 0.040971 23 8 0 -2.160047 0.000031 0.259936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100775 0.000000 3 C 1.448526 2.185597 0.000000 4 H 2.186444 2.462528 1.100726 0.000000 5 C 1.340826 2.138058 2.424351 3.392182 0.000000 6 H 2.132373 2.495824 3.437734 4.311618 1.101682 7 C 2.426260 3.393665 1.342942 2.139024 2.817662 8 H 3.439808 4.313259 2.134906 2.497491 3.919256 9 C 3.968303 4.579759 3.714052 4.202825 4.052972 10 H 4.579118 5.341671 4.119476 4.663172 4.549419 11 C 3.713656 4.201384 3.968062 4.580835 3.553300 12 H 4.118395 4.661423 4.578553 5.342389 3.593560 13 C 2.484582 3.493266 2.894928 3.994212 1.479621 14 H 3.210242 4.131506 3.683990 4.755670 2.123728 15 H 3.206835 4.130529 3.682349 4.757127 2.116944 16 C 2.896168 3.995497 2.487250 3.495668 2.545467 17 H 3.679469 4.753145 3.206431 4.129750 3.290852 18 H 3.684639 4.757091 3.210474 4.131151 3.295614 19 C 3.511477 3.596621 3.952599 4.306437 3.717837 20 C 3.953787 4.305984 3.512871 3.599583 4.497880 21 O 4.608594 4.917215 3.846793 3.638911 5.346687 22 O 3.844580 3.635124 4.606721 4.917029 4.006245 23 O 3.701004 3.717203 3.700986 3.718997 4.321410 6 7 8 9 10 6 H 0.000000 7 C 3.919259 0.000000 8 H 5.020785 1.101680 0.000000 9 C 4.720400 3.556776 3.944390 0.000000 10 H 5.299723 3.597281 3.777582 1.090192 0.000000 11 C 3.938264 4.055971 4.725458 1.348794 2.216380 12 H 3.770873 4.551793 5.303990 2.216998 2.761500 13 C 2.189437 2.545994 3.527581 3.940161 4.083120 14 H 2.506051 3.294697 4.193590 5.045302 5.112794 15 H 2.504804 3.294832 4.199405 3.599819 3.703010 16 C 3.526556 1.481954 2.192077 3.667960 3.528183 17 H 4.194166 2.120365 2.511424 3.133048 2.718952 18 H 4.195402 2.119676 2.500865 4.727693 4.455091 19 C 3.965371 4.500611 5.214487 2.304996 3.380469 20 C 5.209642 3.722301 3.972844 1.498266 2.269098 21 O 6.156694 4.010961 3.954183 2.508140 2.927322 22 O 3.946006 5.348784 6.160661 3.506180 4.566429 23 O 4.806410 4.325024 4.812499 2.361689 3.388019 11 12 13 14 15 11 C 0.000000 12 H 1.090648 0.000000 13 C 3.669900 3.529695 0.000000 14 H 4.734161 4.461788 1.127718 0.000000 15 H 3.147694 2.732219 1.122455 1.796738 0.000000 16 C 3.937324 4.079223 1.521842 2.168554 2.165570 17 H 3.584503 3.687885 2.168799 2.889726 2.255169 18 H 5.039233 5.106295 2.167959 2.255948 2.881422 19 C 1.498977 2.269827 4.365513 5.413724 4.093814 20 C 2.304367 3.380333 4.746131 5.868479 4.679751 21 O 3.505444 4.566197 5.561831 6.652342 5.634198 22 O 2.509028 2.928125 4.914146 5.849412 4.656820 23 O 2.361590 3.388182 4.966820 6.060926 4.912337 16 17 18 19 20 16 C 0.000000 17 H 1.126749 0.000000 18 H 1.124520 1.802728 0.000000 19 C 4.744018 4.666079 5.863564 0.000000 20 C 4.365289 4.081866 5.408967 2.272914 0.000000 21 O 4.915121 4.647477 5.845509 3.404055 1.217063 22 O 5.559469 5.621095 6.647934 1.217166 3.404294 23 O 4.966122 4.900097 6.056713 1.411631 1.412065 21 22 23 21 O 0.000000 22 O 4.446732 0.000000 23 O 2.242400 2.242212 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1285625 0.6418620 0.5391554 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 445.5608222844 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000662 0.000016 0.000393 Rot= 1.000000 -0.000034 -0.000298 0.000003 Ang= -0.03 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) = -0.915005550531E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380084 0.001238483 0.001859347 2 1 -0.000041342 -0.000062174 0.000006869 3 6 0.001602000 0.000688968 0.000195062 4 1 -0.000045399 -0.000022898 -0.000018800 5 6 0.001319589 -0.002082368 0.000603229 6 1 -0.000089028 -0.000035668 -0.000020011 7 6 0.000094545 -0.000315933 0.001102921 8 1 -0.000105486 -0.000224074 -0.000001371 9 6 -0.001831388 -0.000347386 0.000651006 10 1 -0.000123305 0.000042544 -0.000013549 11 6 -0.001776187 -0.000176880 0.000835992 12 1 -0.000292997 0.000194435 0.000164870 13 6 0.003238112 0.000985079 -0.000310882 14 1 -0.001155107 0.000364033 0.000565024 15 1 -0.000952420 -0.000605649 -0.001975578 16 6 -0.000399428 0.000194658 -0.000166294 17 1 0.000328283 -0.000185542 0.000404846 18 1 0.000462285 0.000061446 -0.000079840 19 6 -0.000779418 0.001033181 0.000625610 20 6 -0.000943129 -0.001094076 0.001038249 21 8 -0.000284989 -0.000387134 -0.000599614 22 8 -0.000166924 0.000559428 -0.000721809 23 8 0.002321815 0.000177527 -0.004145279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145279 RMS 0.001025554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033613 at pt 30 Maximum DWI gradient std dev = 0.803599636 at pt 54 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25335 NET REACTION COORDINATE UP TO THIS POINT = 11.82463 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235066 -0.723703 1.586340 2 1 0 0.666846 -1.231373 2.380215 3 6 0 1.237501 0.724438 1.587345 4 1 0 0.671051 1.231547 2.382931 5 6 0 1.918290 -1.410183 0.654989 6 1 0 1.934244 -2.512750 0.650737 7 6 0 1.918974 1.409308 0.655807 8 1 0 1.933340 2.509520 0.650549 9 6 0 -0.802873 0.674381 -1.544873 10 1 0 -0.304411 1.380401 -2.209708 11 6 0 -0.802100 -0.674385 -1.543940 12 1 0 -0.303610 -1.379692 -2.209168 13 6 0 2.706812 -0.760901 -0.421443 14 1 0 3.766158 -1.125214 -0.341086 15 1 0 2.313311 -1.130926 -1.411739 16 6 0 2.703103 0.760698 -0.422689 17 1 0 2.306238 1.125491 -1.410663 18 1 0 3.764594 1.129357 -0.352741 19 6 0 -1.654904 -1.135882 -0.405670 20 6 0 -1.655060 1.136393 -0.405396 21 8 0 -1.973269 2.223314 0.039759 22 8 0 -1.973075 -2.222782 0.038825 23 8 0 -2.167393 0.000230 0.244328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100382 0.000000 3 C 1.448144 2.186204 0.000000 4 H 2.185332 2.462926 1.100446 0.000000 5 C 1.343676 2.138806 2.426803 3.394132 0.000000 6 H 2.136560 2.497863 3.441231 4.314617 1.102691 7 C 2.425563 3.393317 1.342094 2.138193 2.819491 8 H 3.437590 4.311616 2.132674 2.495543 3.919735 9 C 3.989026 4.604160 3.738505 4.232083 4.073024 10 H 4.605130 5.369553 4.150348 4.697448 4.575396 11 C 3.735121 4.226941 3.990192 4.606850 3.574522 12 H 4.147737 4.693210 4.606072 5.371769 3.625074 13 C 2.489701 3.497441 2.898334 3.997335 1.483927 14 H 3.206650 4.125831 3.678881 4.749135 2.118487 15 H 3.211996 4.135197 3.687038 4.762123 2.122590 16 C 2.897374 3.996368 2.487879 3.496061 2.547557 17 H 3.680890 4.755331 3.207974 4.132365 3.293488 18 H 3.686784 4.757955 3.211556 4.130902 3.297517 19 C 3.534108 3.627781 3.974784 4.334868 3.737373 20 C 3.972379 4.330958 3.536613 3.632439 4.514233 21 O 4.622795 4.937895 3.866613 3.669670 5.359575 22 O 3.864480 3.665267 4.625129 4.941520 4.022772 23 O 3.728512 3.756564 3.731149 3.761187 4.341741 6 7 8 9 10 6 H 0.000000 7 C 3.922091 0.000000 8 H 5.022271 1.100319 0.000000 9 C 4.740287 3.576530 3.959101 0.000000 10 H 5.324504 3.627045 3.803092 1.090383 0.000000 11 C 3.960274 4.072458 4.736631 1.348767 2.216549 12 H 3.804059 4.574547 5.320517 2.215800 2.760094 13 C 2.194404 2.547737 3.527475 3.954747 4.104940 14 H 2.502974 3.290849 4.189732 5.056055 5.132191 15 H 2.511362 3.298945 4.201221 3.603812 3.714294 16 C 3.529710 1.482804 2.191519 3.682203 3.552831 17 H 4.198160 2.121515 2.510615 3.144533 2.742068 18 H 4.197868 2.121757 2.502985 4.742357 4.479749 19 C 3.986696 4.514126 5.223031 2.302344 3.377879 20 C 5.226353 3.738229 3.984609 1.496023 2.267010 21 O 6.170272 4.023888 3.964413 2.506008 2.925012 22 O 3.965558 5.359178 6.166763 3.503002 4.563252 23 O 4.827386 4.342029 4.824683 2.348964 3.376073 11 12 13 14 15 11 C 0.000000 12 H 1.090174 0.000000 13 C 3.685099 3.555489 0.000000 14 H 4.745428 4.485253 1.123118 0.000000 15 H 3.151459 2.747007 1.128029 1.804743 0.000000 16 C 3.950078 4.100378 1.521604 2.166428 2.169885 17 H 3.594313 3.704708 2.167370 2.888085 2.256428 18 H 5.052439 5.127566 2.167187 2.254602 2.887314 19 C 1.495296 2.266725 4.377834 5.421457 4.093767 20 C 2.302768 3.377972 4.756670 5.874403 4.679896 21 O 3.503770 4.563671 5.569686 6.655727 5.633164 22 O 2.504767 2.924275 4.924458 5.855576 4.655039 23 O 2.348836 3.376020 4.977996 6.067648 4.909050 16 17 18 19 20 16 C 0.000000 17 H 1.125464 0.000000 18 H 1.125862 1.801671 0.000000 19 C 4.752844 4.670596 5.874102 0.000000 20 C 4.374360 4.086876 5.419914 2.272275 0.000000 21 O 4.921540 4.650066 5.854389 3.403522 1.216888 22 O 5.566039 5.623563 6.656651 1.216619 3.403311 23 O 4.974430 4.900875 6.067940 1.405664 1.405523 21 22 23 21 O 0.000000 22 O 4.446096 0.000000 23 O 2.240901 2.240931 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1274377 0.6372515 0.5361613 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 445.1503326769 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000931 -0.000022 0.000231 Rot= 1.000000 0.000033 -0.000134 -0.000022 Ang= 0.02 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) = -0.916485281175E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002562029 -0.001289565 -0.000772906 2 1 -0.000354707 -0.000038285 0.000011996 3 6 0.001102619 -0.000247497 0.000612501 4 1 -0.000315641 0.000124717 0.000030686 5 6 0.000282974 0.000944978 0.000704550 6 1 -0.000126131 0.001026131 -0.000025119 7 6 0.000922610 -0.000843999 -0.000346550 8 1 0.000100756 0.000723862 0.000011439 9 6 0.000289059 0.000655274 -0.002199542 10 1 0.000234250 -0.000140458 0.000134645 11 6 0.000241374 -0.000193737 -0.002744002 12 1 0.000337066 -0.000028474 0.000102819 13 6 -0.002431104 -0.000761238 0.000480349 14 1 0.001186305 -0.000416246 -0.000260442 15 1 0.000775167 0.000478188 0.001188077 16 6 0.000335563 0.000202847 0.000459129 17 1 -0.000084214 0.000124564 -0.000118323 18 1 -0.000282006 -0.000027038 0.000063170 19 6 0.000365237 -0.001769780 -0.001633204 20 6 0.000297355 0.002051396 -0.001854785 21 8 -0.000554925 0.000059481 0.000117044 22 8 -0.000801460 -0.000605492 0.000405791 23 8 -0.004082178 -0.000029629 0.005632678 ------------------------------------------------------------------- Cartesian Forces: Max 0.005632678 RMS 0.001223721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000049419 at pt 40 Maximum DWI gradient std dev = 0.819766422 at pt 54 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25127 NET REACTION COORDINATE UP TO THIS POINT = 12.07590 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248431 -0.724835 1.593860 2 1 0 0.682312 -1.231326 2.391033 3 6 0 1.249315 0.723836 1.594622 4 1 0 0.687171 1.231058 2.393848 5 6 0 1.925062 -1.409591 0.659404 6 1 0 1.936940 -2.509727 0.652619 7 6 0 1.925994 1.408589 0.659233 8 1 0 1.942680 2.510721 0.655491 9 6 0 -0.815315 0.675145 -1.557825 10 1 0 -0.318564 1.381260 -2.223322 11 6 0 -0.815842 -0.673724 -1.559016 12 1 0 -0.318532 -1.379992 -2.223817 13 6 0 2.708714 -0.761324 -0.418289 14 1 0 3.771158 -1.126216 -0.344214 15 1 0 2.315865 -1.129485 -1.406858 16 6 0 2.706614 0.760680 -0.419729 17 1 0 2.307183 1.126004 -1.406006 18 1 0 3.768629 1.128910 -0.354609 19 6 0 -1.659803 -1.136299 -0.410264 20 6 0 -1.660189 1.136889 -0.409877 21 8 0 -1.977854 2.223304 0.035100 22 8 0 -1.976042 -2.223154 0.036537 23 8 0 -2.163069 0.000197 0.261454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101139 0.000000 3 C 1.448671 2.185960 0.000000 4 H 2.186438 2.462390 1.100928 0.000000 5 C 1.341615 2.138865 2.425443 3.393184 0.000000 6 H 2.132093 2.496094 3.437460 4.311297 1.100222 7 C 2.425720 3.393379 1.342286 2.138946 2.818180 8 H 3.439671 4.313182 2.134404 2.497143 3.920353 9 C 4.018969 4.633681 3.768685 4.264062 4.095351 10 H 4.632709 5.396261 4.179372 4.727824 4.597045 11 C 3.768881 4.261253 4.020383 4.638144 3.602144 12 H 4.178428 4.724471 4.633002 5.399245 3.653430 13 C 2.486464 3.495639 2.896093 3.995540 1.481817 14 H 3.206461 4.127177 3.679873 4.750232 2.120288 15 H 3.210524 4.135557 3.685269 4.761320 2.121467 16 C 2.896135 3.995781 2.486501 3.495086 2.546650 17 H 3.680456 4.755493 3.206960 4.132114 3.292594 18 H 3.685689 4.757585 3.211001 4.130355 3.297112 19 C 3.555790 3.652643 3.992823 4.356112 3.751019 20 C 3.992624 4.352109 3.557224 3.657846 4.525699 21 O 4.640061 4.955942 3.885245 3.694671 5.368466 22 O 3.881681 3.687034 4.638459 4.957943 4.033419 23 O 3.733539 3.761376 3.734348 3.766429 4.342659 6 7 8 9 10 6 H 0.000000 7 C 3.918337 0.000000 8 H 5.020452 1.102264 0.000000 9 C 4.754407 3.601120 3.984300 0.000000 10 H 5.338363 3.653480 3.830988 1.090067 0.000000 11 C 3.979955 4.095647 4.759640 1.348870 2.216201 12 H 3.825877 4.596309 5.342391 2.216738 2.761252 13 C 2.190751 2.546022 3.527902 3.972502 4.124709 14 H 2.504423 3.291925 4.191664 5.074790 5.152117 15 H 2.508006 3.295839 4.200434 3.617150 3.729701 16 C 3.526740 1.480984 2.191424 3.702238 3.576279 17 H 4.194467 2.119050 2.509995 3.158531 2.761831 18 H 4.196341 2.121650 2.502757 4.760901 4.501212 19 C 3.994069 4.525287 5.235883 2.304644 3.379971 20 C 5.231256 3.752003 4.000386 1.498267 2.268978 21 O 6.173210 4.036499 3.979708 2.507129 2.926218 22 O 3.971537 5.366861 6.176492 3.505627 4.565742 23 O 4.823153 4.343068 4.828579 2.362577 3.388753 11 12 13 14 15 11 C 0.000000 12 H 1.089996 0.000000 13 C 3.705593 3.578672 0.000000 14 H 4.766661 4.508090 1.125798 0.000000 15 H 3.168352 2.769516 1.125674 1.801971 0.000000 16 C 3.970288 4.121737 1.522006 2.167794 2.167910 17 H 3.607730 3.720646 2.167676 2.888446 2.255506 18 H 5.071238 5.147175 2.168055 2.255151 2.884112 19 C 1.498625 2.268781 4.384588 5.431372 4.098680 20 C 2.304726 3.380105 4.763465 5.884342 4.683954 21 O 3.504889 4.565062 5.574718 6.664405 5.635286 22 O 2.508504 2.927023 4.928565 5.863323 4.658322 23 O 2.362902 3.388777 4.977573 6.070477 4.911242 16 17 18 19 20 16 C 0.000000 17 H 1.125055 0.000000 18 H 1.125925 1.800352 0.000000 19 C 4.760696 4.674024 5.882359 0.000000 20 C 4.382990 4.090530 5.429105 2.273188 0.000000 21 O 4.928527 4.652139 5.862732 3.403885 1.216228 22 O 5.571240 5.625283 6.662625 1.216919 3.404253 23 O 4.975557 4.902145 6.069478 1.412836 1.412672 21 22 23 21 O 0.000000 22 O 4.446458 0.000000 23 O 2.242263 2.242511 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237200 0.6331623 0.5340810 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 444.5864325617 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.001023 -0.000062 0.000855 Rot= 1.000000 0.000004 -0.000369 0.000009 Ang= 0.04 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) = -0.918359916973E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450875 0.000619919 0.001491706 2 1 -0.000062078 0.000057412 -0.000341595 3 6 0.001195423 -0.000034277 0.000823610 4 1 -0.000207633 -0.000068413 -0.000310399 5 6 0.000780401 0.000213589 -0.000127812 6 1 0.000074454 -0.000843770 -0.000006318 7 6 0.000547292 0.000834171 0.001191400 8 1 -0.000140319 -0.000527489 -0.000040268 9 6 -0.002031779 -0.000595906 0.000550337 10 1 0.000081694 0.000114795 0.000069134 11 6 -0.002043073 0.000391108 0.001143822 12 1 0.000044937 -0.000073607 -0.000041646 13 6 0.000661889 0.000151667 -0.000069681 14 1 -0.000193393 0.000049390 -0.000005605 15 1 0.000015958 -0.000042868 0.000000008 16 6 0.000849988 -0.000426207 -0.000408490 17 1 -0.000176036 0.000112964 -0.000516904 18 1 -0.000285752 -0.000097140 0.000212306 19 6 -0.001030692 0.001887155 0.001323692 20 6 -0.000677800 -0.002926046 0.000806226 21 8 -0.000666155 0.001201802 0.000113190 22 8 -0.000252268 0.000160685 -0.000559771 23 8 0.003064066 -0.000158934 -0.005296942 ------------------------------------------------------------------- Cartesian Forces: Max 0.005296942 RMS 0.001060459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000042297 at pt 40 Maximum DWI gradient std dev = 0.761767439 at pt 55 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25125 NET REACTION COORDINATE UP TO THIS POINT = 12.32715 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261973 -0.724666 1.601590 2 1 0 0.697541 -1.232081 2.399009 3 6 0 1.264397 0.723808 1.603382 4 1 0 0.703027 1.230792 2.403389 5 6 0 1.934255 -1.409052 0.663030 6 1 0 1.947010 -2.510512 0.656327 7 6 0 1.937259 1.409180 0.665817 8 1 0 1.953912 2.510620 0.661962 9 6 0 -0.828223 0.674977 -1.562209 10 1 0 -0.337193 1.380886 -2.232484 11 6 0 -0.827472 -0.673677 -1.561601 12 1 0 -0.336495 -1.379237 -2.232767 13 6 0 2.714764 -0.761515 -0.415976 14 1 0 3.779572 -1.124826 -0.346181 15 1 0 2.324326 -1.131918 -1.401795 16 6 0 2.710717 0.760252 -0.420702 17 1 0 2.301950 1.124269 -1.406010 18 1 0 3.770538 1.129784 -0.358811 19 6 0 -1.666572 -1.135962 -0.411716 20 6 0 -1.667519 1.136470 -0.412648 21 8 0 -1.980418 2.223812 0.038608 22 8 0 -1.980333 -2.222890 0.036958 23 8 0 -2.172462 0.000085 0.243812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100876 0.000000 3 C 1.448478 2.186287 0.000000 4 H 2.186120 2.462883 1.100990 0.000000 5 C 1.342104 2.138785 2.425297 3.393162 0.000000 6 H 2.133551 2.496497 3.438561 4.312432 1.101554 7 C 2.425899 3.393688 1.342203 2.138763 2.818235 8 H 3.439296 4.313190 2.134104 2.497046 3.919721 9 C 4.041973 4.653609 3.795050 4.287146 4.114140 10 H 4.657339 5.417471 4.208409 4.753514 4.618141 11 C 3.791327 4.280644 4.043019 4.657314 3.621725 12 H 4.205455 4.748076 4.658508 5.420959 3.680058 13 C 2.486470 3.494962 2.896129 3.995647 1.480794 14 H 3.208153 4.128739 3.680266 4.751232 2.122378 15 H 3.211661 4.135525 3.687582 4.763447 2.119542 16 C 2.897155 3.996628 2.487989 3.496815 2.546222 17 H 3.680459 4.754438 3.208322 4.132726 3.291480 18 H 3.684435 4.756814 3.208701 4.129112 3.295722 19 C 3.577561 3.674023 4.013720 4.375082 3.767706 20 C 4.012842 4.371379 3.582010 3.682180 4.539773 21 O 4.652907 4.968517 3.902224 3.712029 5.377013 22 O 3.899396 3.705671 4.654566 4.972759 4.047010 23 O 3.763531 3.794737 3.766193 3.800901 4.361942 6 7 8 9 10 6 H 0.000000 7 C 3.919716 0.000000 8 H 5.021140 1.101572 0.000000 9 C 4.771914 3.626437 4.007093 0.000000 10 H 5.357779 3.684302 3.860476 1.090268 0.000000 11 C 3.998865 4.116239 4.777036 1.348655 2.216232 12 H 3.852407 4.620283 5.362500 2.216132 2.760124 13 C 2.190496 2.546902 3.528132 3.991255 4.147774 14 H 2.506678 3.292331 4.191164 5.094093 5.175373 15 H 2.505745 3.298790 4.202901 3.637192 3.753387 16 C 3.527200 1.483195 2.192875 3.719463 3.599653 17 H 4.194145 2.122885 2.513883 3.166108 2.777406 18 H 4.196131 2.118687 2.499762 4.775313 4.521853 19 C 4.010995 4.541633 5.249595 2.303468 3.378900 20 C 5.244807 3.772517 4.019681 1.496290 2.267445 21 O 6.182240 4.050335 3.993718 2.507800 2.927212 22 O 3.986272 5.379120 6.186682 3.504616 4.564809 23 O 4.841830 4.365026 4.848154 2.350356 3.377405 11 12 13 14 15 11 C 0.000000 12 H 1.090567 0.000000 13 C 3.723923 3.604509 0.000000 14 H 4.785983 4.534968 1.127245 0.000000 15 H 3.188942 2.798508 1.123155 1.797807 0.000000 16 C 3.984543 4.140832 1.521780 2.168300 2.166137 17 H 3.612492 3.729941 2.169508 2.892237 2.256302 18 H 5.083391 5.164747 2.166781 2.254664 2.880042 19 C 1.496674 2.268152 4.397310 5.446550 4.111878 20 C 2.302695 3.378349 4.775643 5.898193 4.696682 21 O 3.505053 4.565478 5.582433 6.673749 5.645043 22 O 2.506899 2.926706 4.938087 5.876142 4.668010 23 O 2.349994 3.377388 4.990024 6.086069 4.920422 16 17 18 19 20 16 C 0.000000 17 H 1.127135 0.000000 18 H 1.124102 1.803720 0.000000 19 C 4.770364 4.674017 5.890549 0.000000 20 C 4.394378 4.091894 5.438327 2.272432 0.000000 21 O 4.935557 4.651300 5.867566 3.404317 1.218134 22 O 5.578041 5.623485 6.668551 1.217032 3.403718 23 O 4.986469 4.899599 6.079361 1.405790 1.406157 21 22 23 21 O 0.000000 22 O 4.446703 0.000000 23 O 2.241418 2.240831 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1228298 0.6284666 0.5309467 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 444.1727640836 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000466 0.000095 0.000047 Rot= 1.000000 -0.000081 -0.000143 0.000019 Ang= -0.02 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) = -0.919858034229E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000743710 0.000198643 0.000679137 2 1 -0.000075306 0.000052353 -0.000181228 3 6 0.000877363 0.000089015 0.000707124 4 1 -0.000003314 -0.000065686 -0.000192407 5 6 0.000548506 -0.000640592 0.000934850 6 1 -0.000091248 0.000020460 -0.000012537 7 6 0.000791058 -0.000279731 -0.000293399 8 1 -0.000047614 -0.000173640 -0.000046900 9 6 -0.000073843 0.000587904 -0.001632959 10 1 0.000206331 -0.000049515 0.000098534 11 6 0.000019415 -0.000791601 -0.001894467 12 1 0.000154947 0.000145727 0.000294715 13 6 0.002206187 0.000574602 0.000176441 14 1 -0.000866778 0.000295338 0.000397997 15 1 -0.000785523 -0.000486925 -0.001395862 16 6 -0.001119369 0.000454751 0.000453032 17 1 0.000435394 -0.000258469 0.000817560 18 1 0.000702708 0.000218156 -0.000271394 19 6 0.000217233 -0.001988256 -0.001936443 20 6 -0.000370872 0.003909542 -0.000492613 21 8 0.000197404 -0.002395076 -0.001075279 22 8 -0.000317275 0.000270969 -0.000070306 23 8 -0.003349112 0.000312028 0.004936405 ------------------------------------------------------------------- Cartesian Forces: Max 0.004936405 RMS 0.001146474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000035520 at pt 42 Maximum DWI gradient std dev = 0.847370971 at pt 53 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25303 NET REACTION COORDINATE UP TO THIS POINT = 12.58018 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274098 -0.724192 1.609414 2 1 0 0.712291 -1.231609 2.408182 3 6 0 1.276782 0.724089 1.611044 4 1 0 0.719256 1.231365 2.412962 5 6 0 1.944140 -1.409825 0.669319 6 1 0 1.958646 -2.512008 0.663529 7 6 0 1.945462 1.408523 0.669742 8 1 0 1.960501 2.509128 0.664687 9 6 0 -0.840335 0.674990 -1.571663 10 1 0 -0.351970 1.380972 -2.243490 11 6 0 -0.840462 -0.674077 -1.572118 12 1 0 -0.351130 -1.379562 -2.243597 13 6 0 2.719926 -0.760915 -0.415789 14 1 0 3.780308 -1.123218 -0.344751 15 1 0 2.315863 -1.132866 -1.402377 16 6 0 2.714306 0.760831 -0.418002 17 1 0 2.304885 1.124412 -1.400244 18 1 0 3.777897 1.131186 -0.365906 19 6 0 -1.672993 -1.136016 -0.417231 20 6 0 -1.672459 1.137200 -0.415241 21 8 0 -1.987486 2.222765 0.030079 22 8 0 -1.985700 -2.222604 0.031034 23 8 0 -2.170095 0.000458 0.257941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100513 0.000000 3 C 1.448284 2.186055 0.000000 4 H 2.185804 2.462989 1.100562 0.000000 5 C 1.342695 2.138424 2.426067 3.393599 0.000000 6 H 2.135320 2.497325 3.440210 4.313866 1.102293 7 C 2.425322 3.393109 1.342249 2.138641 2.818349 8 H 3.437734 4.311719 2.132939 2.495964 3.918990 9 C 4.067897 4.678133 3.822855 4.314987 4.137844 10 H 4.681952 5.440246 4.235771 4.780424 4.641672 11 C 3.820474 4.308674 4.070640 4.684474 3.649571 12 H 4.232797 4.774076 4.683343 5.444833 3.708673 13 C 2.488617 3.496707 2.897577 3.996710 1.483370 14 H 3.202979 4.123484 3.674958 4.745427 2.117072 15 H 3.212970 4.135403 3.688994 4.763985 2.122925 16 C 2.896534 3.995647 2.486936 3.495137 2.546992 17 H 3.679389 4.753031 3.207041 4.131126 3.291745 18 H 3.689625 4.761965 3.213975 4.133695 3.300166 19 C 3.600310 3.698875 4.034237 4.397425 3.786715 20 C 4.030658 4.389762 3.602015 3.705118 4.554491 21 O 4.670844 4.987672 3.924401 3.739981 5.390920 22 O 3.919541 3.729887 4.671533 4.992021 4.063454 23 O 3.770154 3.801273 3.772995 3.808885 4.368645 6 7 8 9 10 6 H 0.000000 7 C 3.920558 0.000000 8 H 5.021136 1.100719 0.000000 9 C 4.794511 3.650018 4.026165 0.000000 10 H 5.380055 3.710239 3.883008 1.090074 0.000000 11 C 4.026303 4.138180 4.793900 1.349067 2.216436 12 H 3.881866 4.640614 5.378072 2.216303 2.760534 13 C 2.193354 2.546494 3.526661 4.009156 4.167099 14 H 2.502762 3.287182 4.186239 5.107759 5.191521 15 H 2.509503 3.299929 4.202756 3.641235 3.760876 16 C 3.528768 1.481153 2.190201 3.738151 3.622020 17 H 4.195544 2.120082 2.509976 3.181787 2.799243 18 H 4.200271 2.123040 2.502754 4.794792 4.543513 19 C 4.031153 4.555152 5.259268 2.303427 3.378691 20 C 5.259789 3.786840 4.030735 1.497791 2.268393 21 O 6.196070 4.066969 4.008907 2.505422 2.924490 22 O 4.005205 5.389533 6.193812 3.503791 4.563803 23 O 4.850102 4.369215 4.849814 2.360234 3.386525 11 12 13 14 15 11 C 0.000000 12 H 1.089972 0.000000 13 C 3.744463 3.626982 0.000000 14 H 4.802048 4.554130 1.122817 0.000000 15 H 3.194009 2.807377 1.129146 1.806450 0.000000 16 C 4.003413 4.160646 1.521757 2.165955 2.171137 17 H 3.627300 3.746404 2.166996 2.888387 2.257306 18 H 5.103250 5.184442 2.168372 2.254504 2.887515 19 C 1.496750 2.267653 4.408905 5.453797 4.108710 20 C 2.304627 3.379776 4.784965 5.903145 4.694076 21 O 3.503482 4.563334 5.591142 6.678588 5.641897 22 O 2.505914 2.925147 4.947636 5.881897 4.663222 23 O 2.360516 3.386854 4.994588 6.085489 4.915781 16 17 18 19 20 16 C 0.000000 17 H 1.124552 0.000000 18 H 1.127432 1.799907 0.000000 19 C 4.779793 4.679676 5.903816 0.000000 20 C 4.402882 4.097518 5.450582 2.273218 0.000000 21 O 4.944176 4.655819 5.881155 3.402999 1.214908 22 O 5.585031 5.626739 6.680159 1.216306 3.403758 23 O 4.989233 4.902887 6.086571 1.412282 1.411737 21 22 23 21 O 0.000000 22 O 4.445370 0.000000 23 O 2.241409 2.242207 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1201254 0.6239922 0.5284191 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 443.6314787683 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\4endoirc1.chk" B after Tr= 0.000634 0.000025 0.000229 Rot= 1.000000 0.000086 -0.000262 -0.000034 Ang= 0.03 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) = -0.921387160952E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001409805 -0.000532456 -0.000028039 2 1 -0.000186502 -0.000022280 0.000035991 3 6 0.000911517 -0.000141640 0.000365439 4 1 -0.000173244 0.000054770 -0.000030594 5 6 0.000569430 0.000264975 0.000120859 6 1 -0.000123877 0.000695354 -0.000031215 7 6 0.000407753 -0.000075023 0.000708252 8 1 -0.000006225 0.000512528 0.000013653 9 6 -0.001226312 -0.000643376 0.000137515 10 1 0.000158494 0.000075318 0.000067347 11 6 -0.001251218 0.001011114 -0.000121095 12 1 0.000134763 -0.000137186 -0.000030098 13 6 -0.002518360 -0.000622107 -0.000220283 14 1 0.001353818 -0.000514504 -0.000451733 15 1 0.001163038 0.000747030 0.001787562 16 6 0.001853824 -0.000268227 -0.000264878 17 1 -0.000427753 0.000262144 -0.000638143 18 1 -0.001081049 -0.000358806 0.000277067 19 6 -0.001006388 0.002194427 0.001362608 20 6 -0.000285481 -0.004780684 -0.000824623 21 8 -0.001265046 0.003770407 0.001401181 22 8 -0.000688720 -0.001084008 0.000149040 23 8 0.002277732 -0.000407769 -0.003785813 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780684 RMS 0.001203987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000039136 at pt 46 Maximum DWI gradient std dev = 0.969990249 at pt 55 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25353 NET REACTION COORDINATE UP TO THIS POINT = 12.83371 # OF POINTS ALONG THE PATH = 72 # 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 -0.04071 -12.83371 2 -0.04056 -12.58018 3 -0.04041 -12.32715 4 -0.04024 -12.07590 5 -0.04007 -11.82463 6 -0.03988 -11.57128 7 -0.03967 -11.31551 8 -0.03946 -11.05892 9 -0.03925 -10.80391 10 -0.03902 -10.54944 11 -0.03876 -10.29441 12 -0.03850 -10.03887 13 -0.03824 -9.78492 14 -0.03795 -9.53030 15 -0.03763 -9.27447 16 -0.03730 -9.01768 17 -0.03697 -8.76045 18 -0.03663 -8.50381 19 -0.03626 -8.24790 20 -0.03588 -7.99168 21 -0.03547 -7.73453 22 -0.03505 -7.47701 23 -0.03461 -7.21917 24 -0.03415 -6.96136 25 -0.03367 -6.70352 26 -0.03316 -6.44575 27 -0.03264 -6.18839 28 -0.03210 -5.93144 29 -0.03153 -5.67477 30 -0.03091 -5.41770 31 -0.03026 -5.15985 32 -0.02956 -4.90150 33 -0.02883 -4.64288 34 -0.02804 -4.38420 35 -0.02720 -4.12547 36 -0.02628 -3.86681 37 -0.02529 -3.60823 38 -0.02421 -3.34988 39 -0.02302 -3.09200 40 -0.02170 -2.83423 41 -0.02023 -2.57642 42 -0.01860 -2.31864 43 -0.01687 -2.06629 44 -0.01483 -1.81013 45 -0.01260 -1.55217 46 -0.01018 -1.29353 47 -0.00761 -1.03480 48 -0.00500 -0.77610 49 -0.00259 -0.51741 50 -0.00074 -0.25879 51 0.00000 0.00000 52 -0.00088 0.25886 53 -0.00359 0.51763 54 -0.00797 0.77641 55 -0.01365 1.03519 56 -0.02032 1.29398 57 -0.02773 1.55277 58 -0.03573 1.81157 59 -0.04416 2.07038 60 -0.05290 2.32920 61 -0.06179 2.58801 62 -0.07061 2.84683 63 -0.07912 3.10565 64 -0.08700 3.36445 65 -0.09390 3.62321 66 -0.09946 3.88182 67 -0.10338 4.13972 68 -0.10564 4.39381 69 -0.10673 4.63978 70 -0.10734 4.89208 71 -0.10777 5.14677 72 -0.10812 5.39518 73 -0.10827 5.48910 -------------------------------------------------------------------------- Total number of points: 72 Total number of gradient calculations: 73 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274098 -0.724192 1.609414 2 1 0 0.712291 -1.231609 2.408182 3 6 0 1.276782 0.724089 1.611044 4 1 0 0.719256 1.231365 2.412962 5 6 0 1.944140 -1.409825 0.669319 6 1 0 1.958646 -2.512008 0.663529 7 6 0 1.945462 1.408523 0.669742 8 1 0 1.960501 2.509128 0.664687 9 6 0 -0.840335 0.674990 -1.571663 10 1 0 -0.351970 1.380972 -2.243490 11 6 0 -0.840462 -0.674077 -1.572118 12 1 0 -0.351130 -1.379562 -2.243597 13 6 0 2.719926 -0.760915 -0.415789 14 1 0 3.780308 -1.123218 -0.344751 15 1 0 2.315863 -1.132866 -1.402377 16 6 0 2.714306 0.760831 -0.418002 17 1 0 2.304885 1.124412 -1.400244 18 1 0 3.777897 1.131186 -0.365906 19 6 0 -1.672993 -1.136016 -0.417231 20 6 0 -1.672459 1.137200 -0.415241 21 8 0 -1.987486 2.222765 0.030079 22 8 0 -1.985700 -2.222604 0.031034 23 8 0 -2.170095 0.000458 0.257941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100513 0.000000 3 C 1.448284 2.186055 0.000000 4 H 2.185804 2.462989 1.100562 0.000000 5 C 1.342695 2.138424 2.426067 3.393599 0.000000 6 H 2.135320 2.497325 3.440210 4.313866 1.102293 7 C 2.425322 3.393109 1.342249 2.138641 2.818349 8 H 3.437734 4.311719 2.132939 2.495964 3.918990 9 C 4.067897 4.678133 3.822855 4.314987 4.137844 10 H 4.681952 5.440246 4.235771 4.780424 4.641672 11 C 3.820474 4.308674 4.070640 4.684474 3.649571 12 H 4.232797 4.774076 4.683343 5.444833 3.708673 13 C 2.488617 3.496707 2.897577 3.996710 1.483370 14 H 3.202979 4.123484 3.674958 4.745427 2.117072 15 H 3.212970 4.135403 3.688994 4.763985 2.122925 16 C 2.896534 3.995647 2.486936 3.495137 2.546992 17 H 3.679389 4.753031 3.207041 4.131126 3.291745 18 H 3.689625 4.761965 3.213975 4.133695 3.300166 19 C 3.600310 3.698875 4.034237 4.397425 3.786715 20 C 4.030658 4.389762 3.602015 3.705118 4.554491 21 O 4.670844 4.987672 3.924401 3.739981 5.390920 22 O 3.919541 3.729887 4.671533 4.992021 4.063454 23 O 3.770154 3.801273 3.772995 3.808885 4.368645 6 7 8 9 10 6 H 0.000000 7 C 3.920558 0.000000 8 H 5.021136 1.100719 0.000000 9 C 4.794511 3.650018 4.026165 0.000000 10 H 5.380055 3.710239 3.883008 1.090074 0.000000 11 C 4.026303 4.138180 4.793900 1.349067 2.216436 12 H 3.881866 4.640614 5.378072 2.216303 2.760534 13 C 2.193354 2.546494 3.526661 4.009156 4.167099 14 H 2.502762 3.287182 4.186239 5.107759 5.191521 15 H 2.509503 3.299929 4.202756 3.641235 3.760876 16 C 3.528768 1.481153 2.190201 3.738151 3.622020 17 H 4.195544 2.120082 2.509976 3.181787 2.799243 18 H 4.200271 2.123040 2.502754 4.794792 4.543513 19 C 4.031153 4.555152 5.259268 2.303427 3.378691 20 C 5.259789 3.786840 4.030735 1.497791 2.268393 21 O 6.196070 4.066969 4.008907 2.505422 2.924490 22 O 4.005205 5.389533 6.193812 3.503791 4.563803 23 O 4.850102 4.369215 4.849814 2.360234 3.386525 11 12 13 14 15 11 C 0.000000 12 H 1.089972 0.000000 13 C 3.744463 3.626982 0.000000 14 H 4.802048 4.554130 1.122817 0.000000 15 H 3.194009 2.807377 1.129146 1.806450 0.000000 16 C 4.003413 4.160646 1.521757 2.165955 2.171137 17 H 3.627300 3.746404 2.166996 2.888387 2.257306 18 H 5.103250 5.184442 2.168372 2.254504 2.887515 19 C 1.496750 2.267653 4.408905 5.453797 4.108710 20 C 2.304627 3.379776 4.784965 5.903145 4.694076 21 O 3.503482 4.563334 5.591142 6.678588 5.641897 22 O 2.505914 2.925147 4.947636 5.881897 4.663222 23 O 2.360516 3.386854 4.994588 6.085489 4.915781 16 17 18 19 20 16 C 0.000000 17 H 1.124552 0.000000 18 H 1.127432 1.799907 0.000000 19 C 4.779793 4.679676 5.903816 0.000000 20 C 4.402882 4.097518 5.450582 2.273218 0.000000 21 O 4.944176 4.655819 5.881155 3.402999 1.214908 22 O 5.585031 5.626739 6.680159 1.216306 3.403758 23 O 4.989233 4.902887 6.086571 1.412282 1.411737 21 22 23 21 O 0.000000 22 O 4.445370 0.000000 23 O 2.241409 2.242207 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1201254 0.6239922 0.5284191 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55491 -1.46014 -1.42766 -1.38935 -1.27584 Alpha occ. eigenvalues -- -1.16878 -1.16795 -0.98521 -0.88867 -0.84489 Alpha occ. eigenvalues -- -0.83993 -0.83665 -0.68962 -0.65088 -0.64909 Alpha occ. eigenvalues -- -0.64536 -0.61590 -0.60882 -0.58724 -0.56860 Alpha occ. eigenvalues -- -0.56452 -0.56017 -0.55964 -0.52106 -0.49981 Alpha occ. eigenvalues -- -0.47176 -0.46948 -0.44726 -0.43930 -0.43840 Alpha occ. eigenvalues -- -0.43618 -0.42910 -0.42785 -0.33065 Alpha virt. eigenvalues -- -0.05362 0.00710 0.04032 0.04049 0.04985 Alpha virt. eigenvalues -- 0.06813 0.07383 0.08677 0.12436 0.12973 Alpha virt. eigenvalues -- 0.13160 0.13258 0.13446 0.13821 0.14865 Alpha virt. eigenvalues -- 0.15367 0.15421 0.16338 0.16590 0.16979 Alpha virt. eigenvalues -- 0.18125 0.18329 0.18447 0.20534 0.20641 Alpha virt. eigenvalues -- 0.21285 0.21547 0.21748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140027 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862157 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139455 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862110 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164986 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872409 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.164367 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872712 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149647 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.811728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811656 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.128704 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.907738 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.923609 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.128754 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.924160 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908098 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 3.683272 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.682987 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.229237 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.229781 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.252927 Mulliken charges: 1 1 C -0.140027 2 H 0.137843 3 C -0.139455 4 H 0.137890 5 C -0.164986 6 H 0.127591 7 C -0.164367 8 H 0.127288 9 C -0.149647 10 H 0.188272 11 C -0.149478 12 H 0.188344 13 C -0.128704 14 H 0.092262 15 H 0.076391 16 C -0.128754 17 H 0.075840 18 H 0.091902 19 C 0.316728 20 C 0.317013 21 O -0.229237 22 O -0.229781 23 O -0.252927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002184 3 C -0.001565 5 C -0.037396 7 C -0.037079 9 C 0.038625 11 C 0.038866 13 C 0.039949 16 C 0.038988 19 C 0.316728 20 C 0.317013 21 O -0.229237 22 O -0.229781 23 O -0.252927 APT charges: 1 1 C -0.140027 2 H 0.137843 3 C -0.139455 4 H 0.137890 5 C -0.164986 6 H 0.127591 7 C -0.164367 8 H 0.127288 9 C -0.149647 10 H 0.188272 11 C -0.149478 12 H 0.188344 13 C -0.128704 14 H 0.092262 15 H 0.076391 16 C -0.128754 17 H 0.075840 18 H 0.091902 19 C 0.316728 20 C 0.317013 21 O -0.229237 22 O -0.229781 23 O -0.252927 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002184 3 C -0.001565 5 C -0.037396 7 C -0.037079 9 C 0.038625 11 C 0.038866 13 C 0.039949 16 C 0.038988 19 C 0.316728 20 C 0.317013 21 O -0.229237 22 O -0.229781 23 O -0.252927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0065 Y= 0.0052 Z= -3.7763 Tot= 4.8270 N-N= 4.436314787683D+02 E-N=-7.899099149652D+02 KE=-4.663594190598D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.489 0.026 113.725 -26.068 -0.040 58.424 This type of calculation cannot be archived. SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 5 minutes 7.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 17:12:33 2015.