Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3128. 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 04-Dec-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(reverse,maxpoints=50,recorrect=never,calcfc) am1 geom=connectiv ity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=2,26=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=2,140=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=10,22=2,26=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=2,135=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=10,22=2,26=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; ------------- JS_exo_ts_IRC ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30708 0.69803 -0.66303 C -2.30695 -0.69876 -0.66316 C -1.3706 -1.35581 0.13421 C -0.96535 -0.76135 1.43869 C -0.96525 0.76078 1.43875 C -1.37082 1.3552 0.13435 C 1.4246 1.1401 -0.23858 C 0.29168 0.70478 -1.09985 C 0.29235 -0.70526 -1.09979 C 1.4256 -1.13951 -0.23848 O 2.07732 0.00061 0.27383 O 1.88693 -2.21824 0.09799 O 1.88471 2.21941 0.09773 H -1.21233 2.44109 0.03092 H -1.21175 -2.44163 0.03067 H 0.04562 1.14565 1.74452 H -1.69191 1.13033 2.21573 H 0.04552 -1.14643 1.74413 H -1.69205 -1.13079 2.21565 H -2.91553 -1.25504 -1.39051 H -2.91595 1.25433 -1.39014 H -0.06576 -1.34753 -1.90786 H -0.06659 1.34655 -1.90823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse 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 -2.307078 0.698033 -0.663032 2 6 0 -2.306950 -0.698758 -0.663155 3 6 0 -1.370599 -1.355807 0.134214 4 6 0 -0.965349 -0.761350 1.438694 5 6 0 -0.965248 0.760784 1.438745 6 6 0 -1.370823 1.355202 0.134353 7 6 0 1.424596 1.140095 -0.238581 8 6 0 0.291677 0.704778 -1.099848 9 6 0 0.292345 -0.705264 -1.099793 10 6 0 1.425597 -1.139505 -0.238477 11 8 0 2.077324 0.000607 0.273829 12 8 0 1.886930 -2.218239 0.097992 13 8 0 1.884711 2.219409 0.097730 14 1 0 -1.212329 2.441086 0.030924 15 1 0 -1.211753 -2.441631 0.030668 16 1 0 0.045617 1.145652 1.744521 17 1 0 -1.691905 1.130329 2.215732 18 1 0 0.045523 -1.146427 1.744128 19 1 0 -1.692051 -1.130791 2.215650 20 1 0 -2.915534 -1.255036 -1.390512 21 1 0 -2.915947 1.254334 -1.390140 22 1 0 -0.065759 -1.347525 -1.907863 23 1 0 -0.066591 1.346548 -1.908231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396791 0.000000 3 C 2.393920 1.394369 0.000000 4 C 2.889167 2.494310 1.489723 0.000000 5 C 2.494376 2.889362 2.519140 1.522134 0.000000 6 C 1.394370 2.393973 2.711009 2.519029 1.489719 7 C 3.781662 4.181636 3.765849 3.484334 2.944258 8 C 2.635219 2.985545 2.920973 3.189646 2.833276 9 C 2.986135 2.635722 2.170567 2.833524 3.189829 10 C 4.182064 3.782396 2.829204 2.944915 3.484295 11 O 4.537300 4.537500 3.707765 3.345945 3.345466 12 O 5.164640 4.525129 3.369955 3.472104 4.336717 13 O 4.523764 5.163784 4.835343 4.336583 3.471048 14 H 2.172161 3.396846 3.801594 3.506909 2.205997 15 H 3.396829 2.172200 1.102256 2.206036 3.506980 16 H 3.395857 3.838401 3.294853 2.179963 1.124042 17 H 2.975332 3.465809 3.258347 2.170281 1.126189 18 H 3.838122 3.395519 2.154313 1.124027 2.179993 19 H 3.465496 2.975277 2.118098 1.126163 2.170226 20 H 2.171157 1.099485 2.172963 3.471506 3.983948 21 H 1.099490 2.171164 3.394789 3.983731 3.471514 22 H 3.279851 2.644453 2.423377 3.514585 4.056332 23 H 2.644026 3.279131 3.629703 4.056218 3.514677 6 7 8 9 10 6 C 0.000000 7 C 2.828377 0.000000 8 C 2.170302 1.488216 0.000000 9 C 2.921432 2.330028 1.410042 0.000000 10 C 3.765970 2.279600 2.330046 1.488184 0.000000 11 O 3.707303 1.409628 2.360377 2.360348 1.409631 12 O 4.835675 3.406676 3.538881 2.503295 1.220535 13 O 3.368486 1.220545 2.503209 3.538842 3.406776 14 H 1.102253 2.952725 2.560360 3.666345 4.455543 15 H 3.801578 4.455513 3.665823 2.560317 2.953572 16 H 2.154728 2.415431 2.888832 3.402482 3.325443 17 H 2.117971 3.966904 3.886999 4.277775 4.571007 18 H 3.294778 3.325832 3.402316 2.888500 2.415652 19 H 3.258089 4.570958 4.277501 3.887295 3.967688 20 H 3.394803 5.089236 3.769822 3.267607 4.492878 21 H 2.172938 4.492155 3.267282 3.770605 5.089774 22 H 3.630230 3.346030 2.234412 1.092573 2.248169 23 H 2.423478 2.248109 1.092569 2.234354 3.345917 11 12 13 14 15 11 O 0.000000 12 O 2.233931 0.000000 13 O 2.234098 4.437649 0.000000 14 H 4.103262 5.596357 3.105682 0.000000 15 H 4.103862 3.107454 5.596238 4.882717 0.000000 16 H 2.757154 4.173398 2.692052 2.489376 4.169757 17 H 4.387977 5.339081 4.297000 2.592578 4.214730 18 H 2.757840 2.692457 4.173978 4.169833 2.488823 19 H 4.388498 4.298386 5.338787 4.214435 2.592901 20 H 5.410666 5.119284 6.109745 4.310766 2.516074 21 H 5.410488 6.110722 5.117758 2.515972 4.310815 22 H 3.342162 2.931653 4.533184 4.407617 2.503652 23 H 3.342052 4.533087 2.931441 2.504207 4.406929 16 17 18 19 20 16 H 0.000000 17 H 1.800349 0.000000 18 H 2.292079 2.902531 0.000000 19 H 2.902352 2.261120 1.800484 0.000000 20 H 4.935600 4.493577 4.313424 3.810086 0.000000 21 H 4.313789 3.809983 4.935341 4.493157 2.509370 22 H 4.423601 5.078203 3.659216 4.437923 2.897831 23 H 3.659993 4.437958 4.423485 5.077964 3.892653 21 22 23 21 H 0.000000 22 H 3.893749 0.000000 23 H 2.897542 2.694073 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): 1.2201611 0.8808853 0.6753934 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 470.5636412709 Hartrees. Integral buffers will 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) = -0.504197333640E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.05D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.64D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.50D-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 -- -1.55558 -1.45665 -1.44458 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97165 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83229 -0.81029 -0.67967 -0.66425 -0.65440 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58326 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54278 -0.52983 -0.52324 Alpha occ. eigenvalues -- -0.48017 -0.46963 -0.45538 -0.45531 -0.44544 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36671 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02011 0.03384 0.05259 0.06311 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10605 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13250 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149006 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080751 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151521 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080762 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.677313 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205082 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205225 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677292 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264516 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263240 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263269 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861902 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892476 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897127 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892524 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 0.897107 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859923 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859924 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829359 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829385 Mulliken charges: 1 1 C -0.148896 2 C -0.149006 3 C -0.080751 4 C -0.151511 5 C -0.151521 6 C -0.080762 7 C 0.322687 8 C -0.205082 9 C -0.205225 10 C 0.322708 11 O -0.264516 12 O -0.263240 13 O -0.263269 14 H 0.138111 15 H 0.138098 16 H 0.107524 17 H 0.102873 18 H 0.107476 19 H 0.102893 20 H 0.140077 21 H 0.140076 22 H 0.170641 23 H 0.170615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008820 2 C -0.008928 3 C 0.057346 4 C 0.058858 5 C 0.058876 6 C 0.057349 7 C 0.322687 8 C -0.034467 9 C -0.034584 10 C 0.322708 11 O -0.264516 12 O -0.263240 13 O -0.263269 APT charges: 1 1 C -0.148896 2 C -0.149006 3 C -0.080751 4 C -0.151511 5 C -0.151521 6 C -0.080762 7 C 0.322687 8 C -0.205082 9 C -0.205225 10 C 0.322708 11 O -0.264516 12 O -0.263240 13 O -0.263269 14 H 0.138111 15 H 0.138098 16 H 0.107524 17 H 0.102873 18 H 0.107476 19 H 0.102893 20 H 0.140077 21 H 0.140076 22 H 0.170641 23 H 0.170615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008820 2 C -0.008928 3 C 0.057346 4 C 0.058858 5 C 0.058876 6 C 0.057349 7 C 0.322687 8 C -0.034467 9 C -0.034584 10 C 0.322708 11 O -0.264516 12 O -0.263240 13 O -0.263269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2709 Y= -0.0017 Z= -1.7789 Tot= 5.5630 N-N= 4.705636412709D+02 E-N=-8.432785661276D+02 KE=-4.715056156826D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.619 -0.029 117.872 8.110 0.006 51.664 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 0.000008468 -0.000019981 0.000004447 2 6 0.000040927 0.000013967 -0.000002541 3 6 -0.000035601 -0.000014331 -0.000015529 4 6 0.000018593 0.000027638 0.000029906 5 6 -0.000031815 -0.000049483 0.000058998 6 6 0.000003167 0.000012257 -0.000013985 7 6 -0.000005182 0.000029831 0.000007024 8 6 0.000050685 0.000045049 -0.000038988 9 6 -0.000040988 -0.000035972 -0.000009945 10 6 -0.000002978 -0.000016416 0.000010910 11 8 0.000008505 0.000037852 -0.000002827 12 8 -0.000001222 -0.000000329 -0.000006045 13 8 0.000019293 -0.000036521 0.000000916 14 1 0.000011026 -0.000000115 -0.000005477 15 1 0.000001714 0.000005354 -0.000000148 16 1 -0.000018474 -0.000003664 -0.000027216 17 1 0.000001522 -0.000009732 0.000001671 18 1 -0.000006652 0.000014753 0.000020314 19 1 0.000001331 -0.000004302 0.000000481 20 1 -0.000001491 -0.000000063 0.000003365 21 1 0.000004800 -0.000001977 -0.000002245 22 1 -0.000003783 0.000005844 -0.000006103 23 1 -0.000021845 0.000000341 -0.000006984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058998 RMS 0.000020826 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 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374786 0.693107 -0.657732 2 6 0 -2.374655 -0.693873 -0.657854 3 6 0 -1.418740 -1.351899 0.133728 4 6 0 -1.030504 -0.761438 1.446651 5 6 0 -1.030403 0.760832 1.446702 6 6 0 -1.418961 1.351253 0.133860 7 6 0 1.358733 1.140062 -0.231300 8 6 0 0.213699 0.711373 -1.079906 9 6 0 0.214368 -0.711894 -1.079852 10 6 0 1.359728 -1.139511 -0.231196 11 8 0 2.011786 0.000587 0.280209 12 8 0 1.822328 -2.218047 0.105667 13 8 0 1.820112 2.219180 0.105407 14 1 0 -1.275348 2.440072 0.036053 15 1 0 -1.274780 -2.440663 0.035805 16 1 0 -0.020193 1.144981 1.756465 17 1 0 -1.760309 1.131682 2.219270 18 1 0 -0.020287 -1.145796 1.756077 19 1 0 -1.760457 -1.132182 2.219188 20 1 0 -2.990023 -1.257851 -1.373473 21 1 0 -2.990434 1.257102 -1.373102 22 1 0 -0.115773 -1.341391 -1.911273 23 1 0 -0.116592 1.340390 -1.911630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386980 0.000000 3 C 2.392171 1.404768 0.000000 4 C 2.889848 2.498049 1.491019 0.000000 5 C 2.498118 2.890041 2.517606 1.522270 0.000000 6 C 1.404769 2.392217 2.703152 2.517495 1.491016 7 C 3.784280 4.181322 3.749329 3.484203 2.944057 8 C 2.622750 2.975303 2.897388 3.178161 2.816733 9 C 2.975892 2.623252 2.132938 2.816981 3.178341 10 C 4.181748 3.785003 2.810367 2.944710 3.484160 11 O 4.538868 4.539064 3.690418 3.346162 3.345683 12 O 5.164625 4.529982 3.354925 3.472549 4.337069 13 O 4.528625 5.163770 4.821158 4.336938 3.471496 14 H 2.177611 3.392874 3.795938 3.507050 2.206756 15 H 3.392863 2.177650 1.102597 2.206798 3.507125 16 H 3.402447 3.841069 3.289926 2.179712 1.124299 17 H 2.974402 3.462356 3.261032 2.171050 1.125679 18 H 3.840794 3.402108 2.151781 1.124283 2.179743 19 H 3.462043 2.974344 2.124662 1.125653 2.170994 20 H 2.167265 1.099481 2.179319 3.469761 3.983539 21 H 1.099486 2.167272 3.398183 3.983320 3.469770 22 H 3.288417 2.663248 2.424843 3.528276 4.065942 23 H 2.662832 3.287710 3.623189 4.065829 3.528361 6 7 8 9 10 6 C 0.000000 7 C 2.809542 0.000000 8 C 2.132664 1.488291 0.000000 9 C 2.897833 2.336526 1.423268 0.000000 10 C 3.749438 2.279573 2.336550 1.488262 0.000000 11 O 3.689951 1.409441 2.363947 2.363917 1.409445 12 O 4.821478 3.406665 3.546093 2.501896 1.220948 13 O 3.353461 1.220957 2.501801 3.546047 3.406766 14 H 1.102596 2.949556 2.539887 3.660517 4.452915 15 H 3.795923 4.452901 3.660016 2.539862 2.950411 16 H 2.152196 2.419229 2.878841 3.398190 3.327744 17 H 2.124538 3.966583 3.867549 4.264074 4.571404 18 H 3.289852 3.328139 3.398033 2.878511 2.419449 19 H 3.260776 4.571359 4.263802 3.867847 3.967365 20 H 3.398192 5.095707 3.771984 3.263803 4.498793 21 H 2.179296 4.498074 3.263473 3.772758 5.096236 22 H 3.623699 3.339774 2.239099 1.093856 2.245110 23 H 2.424935 2.245044 1.093855 2.239031 3.339654 11 12 13 14 15 11 O 0.000000 12 O 2.233538 0.000000 13 O 2.233708 4.437227 0.000000 14 H 4.100725 5.594507 3.104106 0.000000 15 H 4.101336 3.105885 5.594403 4.880735 0.000000 16 H 2.760056 4.174922 2.695667 2.492487 4.170312 17 H 4.389537 5.340720 4.297730 2.591043 4.214844 18 H 2.760743 2.696072 4.175505 4.170384 2.491941 19 H 4.390060 4.299119 5.340428 4.214546 2.591364 20 H 5.416311 5.125286 6.116717 4.312946 2.515386 21 H 5.416131 6.117687 5.123762 2.515285 4.312998 22 H 3.336166 2.931349 4.526843 4.408645 2.518494 23 H 3.336049 4.526739 2.931131 2.519024 4.407978 16 17 18 19 20 16 H 0.000000 17 H 1.800658 0.000000 18 H 2.290777 2.903297 0.000000 19 H 2.903119 2.263864 1.800791 0.000000 20 H 4.938624 4.486631 4.315781 3.799321 0.000000 21 H 4.316144 3.799220 4.938366 4.486209 2.514953 22 H 4.432097 5.087433 3.673803 4.450782 2.925324 23 H 3.674561 4.450808 4.431982 5.087195 3.911148 21 22 23 21 H 0.000000 22 H 3.912221 0.000000 23 H 2.925051 2.681781 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): 1.2226004 0.8831648 0.6764336 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 470.7841175432 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.122621 -0.000036 0.014520 Rot= 1.000000 0.000000 0.000013 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) = -0.513488824695E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.001882283 -0.002733629 -0.001653006 2 6 -0.001848418 0.002726103 -0.001659818 3 6 0.010313336 0.002175241 -0.004939207 4 6 -0.000202961 -0.000040077 0.000187106 5 6 -0.000253412 0.000017866 0.000216017 6 6 0.010353238 -0.002178945 -0.004942376 7 6 -0.000339452 0.000083534 -0.000177637 8 6 -0.008019136 0.004854505 0.006941783 9 6 -0.008109647 -0.004843399 0.006970165 10 6 -0.000339943 -0.000069615 -0.000173608 11 8 -0.000473512 0.000037230 -0.001042218 12 8 0.000201762 0.000237137 -0.000077134 13 8 0.000224495 -0.000272488 -0.000068820 14 1 0.000022793 -0.000091137 -0.000080145 15 1 0.000013025 0.000096019 -0.000074437 16 1 -0.000075408 -0.000043100 0.000156649 17 1 -0.000141838 0.000048169 -0.000203763 18 1 -0.000063609 0.000054085 0.000204374 19 1 -0.000142085 -0.000062157 -0.000204929 20 1 -0.000450968 -0.000105810 0.000562149 21 1 -0.000444595 0.000103355 0.000556459 22 1 0.000838060 0.000573979 -0.000248788 23 1 0.000820560 -0.000566865 -0.000248816 ------------------------------------------------------------------- Cartesian Forces: Max 0.010353238 RMS 0.002895661 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 = 0.000006454 at pt 52 Maximum DWI gradient std dev = 0.058138986 at pt 3 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 0.26533 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377727 0.688336 -0.660293 2 6 0 -2.377571 -0.689104 -0.660420 3 6 0 -1.401876 -1.348157 0.125569 4 6 0 -1.030844 -0.761504 1.446924 5 6 0 -1.030812 0.760865 1.446979 6 6 0 -1.402083 1.347500 0.125683 7 6 0 1.358067 1.140055 -0.231772 8 6 0 0.200704 0.718483 -1.067940 9 6 0 0.201283 -0.718984 -1.067829 10 6 0 1.359052 -1.139486 -0.231646 11 8 0 2.011207 0.000613 0.278941 12 8 0 1.822638 -2.217846 0.105621 13 8 0 1.820458 2.218964 0.105377 14 1 0 -1.274656 2.439346 0.034367 15 1 0 -1.274220 -2.439967 0.034184 16 1 0 -0.021094 1.144227 1.760092 17 1 0 -1.763462 1.132958 2.215479 18 1 0 -0.021151 -1.144910 1.760081 19 1 0 -1.763598 -1.133597 2.215323 20 1 0 -2.999962 -1.260817 -1.363595 21 1 0 -3.000304 1.260039 -1.363309 22 1 0 -0.101274 -1.334637 -1.921649 23 1 0 -0.102218 1.333680 -1.921953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377440 0.000000 3 C 2.391060 1.415666 0.000000 4 C 2.890760 2.501962 1.492583 0.000000 5 C 2.502006 2.890899 2.516304 1.522369 0.000000 6 C 1.415675 2.391086 2.695657 2.516226 1.492584 7 C 3.787325 4.181453 3.733119 3.484371 2.944272 8 C 2.610630 2.965615 2.874670 3.167272 2.800580 9 C 2.966130 2.611008 2.095275 2.800701 3.167376 10 C 4.181888 3.788013 2.791750 2.944837 3.484331 11 O 4.540689 4.540867 3.673123 3.346502 3.346069 12 O 5.164841 4.534933 3.339797 3.473094 4.337527 13 O 4.533633 5.163986 4.807099 4.337379 3.472131 14 H 2.182970 3.389152 3.790737 3.507165 2.207314 15 H 3.389145 2.182975 1.103040 2.207329 3.507216 16 H 3.408785 3.843561 3.284844 2.179330 1.124517 17 H 2.974067 3.459456 3.264108 2.171726 1.125087 18 H 3.843495 3.408709 2.149265 1.124521 2.179318 19 H 3.459156 2.973960 2.131655 1.125087 2.171707 20 H 2.163564 1.099401 2.186119 3.467817 3.982973 21 H 1.099399 2.163564 3.402120 3.982815 3.467822 22 H 3.296312 2.681220 2.425459 3.541167 4.074657 23 H 2.680708 3.295505 3.615758 4.074490 3.541201 6 7 8 9 10 6 C 0.000000 7 C 2.790920 0.000000 8 C 2.095071 1.488754 0.000000 9 C 2.874998 2.343750 1.437467 0.000000 10 C 3.733182 2.279541 2.343759 1.488775 0.000000 11 O 3.672620 1.409166 2.367984 2.368002 1.409194 12 O 4.807382 3.406634 3.553863 2.500472 1.221279 13 O 3.338358 1.221278 2.500344 3.553826 3.406709 14 H 1.103043 2.947917 2.520543 3.656266 4.451428 15 H 3.790729 4.451542 3.655938 2.520580 2.948905 16 H 2.149359 2.422731 2.868487 3.393839 3.329739 17 H 2.131636 3.966489 3.848451 4.250885 4.571927 18 H 3.284865 3.330283 3.393988 2.868443 2.423214 19 H 3.263913 4.571932 4.250706 3.848604 3.967195 20 H 3.402130 5.102708 3.774825 3.260220 4.505223 21 H 2.186105 4.504461 3.259904 3.775447 5.103172 22 H 3.616287 3.333085 2.243950 1.095252 2.242041 23 H 2.425418 2.242015 1.095247 2.243896 3.333016 11 12 13 14 15 11 O 0.000000 12 O 2.233194 0.000000 13 O 2.233292 4.436811 0.000000 14 H 4.099284 5.593545 3.103762 0.000000 15 H 4.100044 3.105635 5.593545 4.879314 0.000000 16 H 2.762591 4.176141 2.698973 2.495372 4.170795 17 H 4.390958 5.342237 4.298421 2.588984 4.214641 18 H 2.763417 2.699627 4.176747 4.170882 2.495211 19 H 4.391487 4.299713 5.342003 4.214447 2.589105 20 H 5.422263 5.131468 6.123986 4.315344 2.514432 21 H 5.422027 6.124884 5.129943 2.514384 4.315368 22 H 3.329874 2.931095 4.519952 4.409736 2.534333 23 H 3.329799 4.519896 2.930951 2.534619 4.409135 16 17 18 19 20 16 H 0.000000 17 H 1.800931 0.000000 18 H 2.289136 2.903742 0.000000 19 H 2.903797 2.266554 1.800971 0.000000 20 H 4.941185 4.479828 4.317882 3.788593 0.000000 21 H 4.317955 3.788622 4.941123 4.479458 2.520857 22 H 4.439190 5.095854 3.687486 4.462990 2.952841 23 H 3.687808 4.462999 4.439296 5.095556 3.929389 21 22 23 21 H 0.000000 22 H 3.930453 0.000000 23 H 2.952356 2.668317 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): 1.2248829 0.8853107 0.6773769 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 470.9882516478 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= 0.000023 0.000000 -0.000043 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) = -0.541832874017E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.003327282 -0.004171603 -0.002982252 2 6 -0.003320834 0.004168285 -0.002980356 3 6 0.020288824 0.004623981 -0.010341067 4 6 -0.000372037 -0.000119235 0.000217544 5 6 -0.000397299 0.000103734 0.000211163 6 6 0.020282768 -0.004632512 -0.010351326 7 6 -0.000648255 0.000171888 -0.000237252 8 6 -0.016142454 0.008889666 0.014017173 9 6 -0.016173917 -0.008887798 0.014036409 10 6 -0.000662084 -0.000161863 -0.000222262 11 8 -0.000948613 0.000008705 -0.002190604 12 8 0.000451430 0.000522222 -0.000181238 13 8 0.000480032 -0.000522996 -0.000167439 14 1 0.000017986 -0.000230781 -0.000143662 15 1 0.000013808 0.000231257 -0.000141436 16 1 -0.000118270 -0.000092521 0.000387504 17 1 -0.000304780 0.000135366 -0.000442982 18 1 -0.000118113 0.000095209 0.000392547 19 1 -0.000303280 -0.000138476 -0.000445037 20 1 -0.000913855 -0.000224742 0.001164005 21 1 -0.000913776 0.000224405 0.001160295 22 1 0.001567067 0.001139211 -0.000377054 23 1 0.001562934 -0.001131402 -0.000382673 ------------------------------------------------------------------- Cartesian Forces: Max 0.020288824 RMS 0.005710184 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 = 0.000009706 at pt 41 Maximum DWI gradient std dev = 0.037430112 at pt 55 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 0.53057 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380481 0.684458 -0.662722 2 6 0 -2.380320 -0.685228 -0.662846 3 6 0 -1.384997 -1.344306 0.117030 4 6 0 -1.031140 -0.761571 1.447000 5 6 0 -1.031124 0.760921 1.447052 6 6 0 -1.385210 1.343645 0.117137 7 6 0 1.357446 1.140073 -0.231985 8 6 0 0.187498 0.725434 -1.055851 9 6 0 0.188059 -0.725931 -1.055724 10 6 0 1.358420 -1.139497 -0.231848 11 8 0 2.010655 0.000616 0.277569 12 8 0 1.822971 -2.217596 0.105524 13 8 0 1.820806 2.218714 0.105288 14 1 0 -1.274214 2.438319 0.032908 15 1 0 -1.273806 -2.438949 0.032741 16 1 0 -0.022071 1.143375 1.764023 17 1 0 -1.766778 1.134452 2.211059 18 1 0 -0.022117 -1.144042 1.764047 19 1 0 -1.766903 -1.135116 2.210893 20 1 0 -3.010238 -1.263999 -1.352913 21 1 0 -3.010575 1.263211 -1.352646 22 1 0 -0.087896 -1.327056 -1.929920 23 1 0 -0.088851 1.326128 -1.930229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369686 0.000000 3 C 2.390582 1.425924 0.000000 4 C 2.891824 2.505508 1.494529 0.000000 5 C 2.505545 2.891946 2.515188 1.522492 0.000000 6 C 1.425929 2.390595 2.687952 2.515121 1.494529 7 C 3.790148 4.181897 3.716846 3.484334 2.944178 8 C 2.598219 2.956029 2.851703 3.156029 2.784029 9 C 2.956526 2.598573 2.057243 2.784124 3.156109 10 C 4.182325 3.790818 2.773086 2.944716 3.484281 11 O 4.542451 4.542623 3.655823 3.346791 3.346367 12 O 5.165378 4.539406 3.324730 3.473545 4.337870 13 O 4.538127 5.164531 4.792957 4.337728 3.472606 14 H 2.187180 3.385867 3.785182 3.506855 2.207387 15 H 3.385863 2.187179 1.103499 2.207400 3.506899 16 H 3.414937 3.846404 3.280048 2.178885 1.124691 17 H 2.972834 3.456444 3.267255 2.172522 1.124464 18 H 3.846362 3.414886 2.147141 1.124691 2.178868 19 H 3.456153 2.972719 2.138662 1.124463 2.172507 20 H 2.160889 1.099074 2.192849 3.465368 3.982085 21 H 1.099076 2.160893 3.406111 3.981950 3.465376 22 H 3.302715 2.696781 2.423381 3.551489 4.080841 23 H 2.696272 3.301915 3.605895 4.080695 3.551529 6 7 8 9 10 6 C 0.000000 7 C 2.772272 0.000000 8 C 2.057060 1.489785 0.000000 9 C 2.852004 2.351166 1.451365 0.000000 10 C 3.716893 2.279569 2.351171 1.489817 0.000000 11 O 3.655320 1.408789 2.372187 2.372214 1.408819 12 O 4.793225 3.406547 3.561599 2.499300 1.221444 13 O 3.323316 1.221443 2.499165 3.561566 3.406617 14 H 1.103506 2.946395 2.501194 3.651827 4.449901 15 H 3.785175 4.450052 3.651541 2.501246 2.947405 16 H 2.147205 2.426340 2.858371 3.389607 3.331780 17 H 2.138659 3.966014 3.828731 4.237250 4.572253 18 H 3.280080 3.332344 3.389793 2.858339 2.426829 19 H 3.267073 4.572275 4.237092 3.828851 3.966693 20 H 3.406108 5.110059 3.777777 3.256830 4.511925 21 H 2.192839 4.511170 3.256526 3.778374 5.110510 22 H 3.606399 3.325465 2.247788 1.096230 2.238405 23 H 2.423337 2.238398 1.096239 2.247751 3.325417 11 12 13 14 15 11 O 0.000000 12 O 2.232776 0.000000 13 O 2.232864 4.436311 0.000000 14 H 4.097880 5.592439 3.103645 0.000000 15 H 4.098671 3.105531 5.592469 4.877268 0.000000 16 H 2.765397 4.177430 2.702583 2.498300 4.170998 17 H 4.392376 5.343763 4.298913 2.585929 4.213940 18 H 2.766229 2.703251 4.178035 4.171079 2.498185 19 H 4.392901 4.300179 5.343540 4.213764 2.586015 20 H 5.428360 5.137733 6.131446 4.317574 2.513114 21 H 5.428121 6.132328 5.136225 2.513084 4.317598 22 H 3.322595 2.930445 4.511951 4.408865 2.548475 23 H 3.322541 4.511910 2.930330 2.548718 4.408307 16 17 18 19 20 16 H 0.000000 17 H 1.801089 0.000000 18 H 2.287417 2.904341 0.000000 19 H 2.904420 2.269569 1.801119 0.000000 20 H 4.943671 4.472209 4.319571 3.776666 0.000000 21 H 4.319623 3.776718 4.943635 4.471857 2.527210 22 H 4.444387 5.101507 3.699083 4.472387 2.979429 23 H 3.699373 4.472409 4.444532 5.101223 3.946714 21 22 23 21 H 0.000000 22 H 3.947756 0.000000 23 H 2.978931 2.653184 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): 1.2272775 0.8875169 0.6782985 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 471.2100059756 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000014 0.000000 0.000008 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) = -0.586961203628E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 -0.004002431 -0.004713476 -0.003647788 2 6 -0.003994550 0.004709723 -0.003642891 3 6 0.028097365 0.006966593 -0.015309511 4 6 -0.000355327 -0.000125292 -0.000044330 5 6 -0.000374032 0.000112803 -0.000049512 6 6 0.028088467 -0.006972561 -0.015321977 7 6 -0.001145425 0.000199110 -0.000037284 8 6 -0.022737284 0.011156668 0.020289862 9 6 -0.022758526 -0.011148828 0.020311811 10 6 -0.001162811 -0.000189239 -0.000021753 11 8 -0.001257835 0.000004634 -0.003346860 12 8 0.000771874 0.000726426 -0.000326945 13 8 0.000801248 -0.000723864 -0.000313356 14 1 0.000082415 -0.000322163 -0.000223932 15 1 0.000079608 0.000320696 -0.000222270 16 1 -0.000171274 -0.000133365 0.000587370 17 1 -0.000476346 0.000220245 -0.000707372 18 1 -0.000169447 0.000134149 0.000589834 19 1 -0.000475245 -0.000222596 -0.000707737 20 1 -0.001339528 -0.000376448 0.001652956 21 1 -0.001338720 0.000374652 0.001651287 22 1 0.001918742 0.001424016 -0.000581055 23 1 0.001919064 -0.001421885 -0.000578546 ------------------------------------------------------------------- Cartesian Forces: Max 0.028097365 RMS 0.007983688 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 = 0.000018333 at pt 36 Maximum DWI gradient std dev = 0.027979211 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 0.79581 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382809 0.681498 -0.664836 2 6 0 -2.382644 -0.682271 -0.664957 3 6 0 -1.368266 -1.340151 0.107931 4 6 0 -1.031304 -0.761619 1.446819 5 6 0 -1.031297 0.760963 1.446867 6 6 0 -1.368484 1.339486 0.108031 7 6 0 1.356661 1.140129 -0.231902 8 6 0 0.174078 0.731762 -1.043474 9 6 0 0.174629 -0.732256 -1.043337 10 6 0 1.357625 -1.139547 -0.231756 11 8 0 2.010131 0.000618 0.276013 12 8 0 1.823354 -2.217294 0.105358 13 8 0 1.821201 2.218414 0.105127 14 1 0 -1.273198 2.436748 0.031138 15 1 0 -1.272806 -2.437387 0.030981 16 1 0 -0.023209 1.142512 1.768324 17 1 0 -1.770494 1.136154 2.205717 18 1 0 -0.023245 -1.143175 1.768361 19 1 0 -1.770611 -1.136832 2.205550 20 1 0 -3.020599 -1.267334 -1.341592 21 1 0 -3.020933 1.266534 -1.341336 22 1 0 -0.075913 -1.318963 -1.936281 23 1 0 -0.076871 1.318055 -1.936581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363769 0.000000 3 C 2.390299 1.434965 0.000000 4 C 2.892791 2.508389 1.496951 0.000000 5 C 2.508424 2.892899 2.514155 1.522582 0.000000 6 C 1.434967 2.390300 2.679637 2.514097 1.496952 7 C 3.792283 4.182234 3.700337 3.483837 2.943531 8 C 2.585260 2.946115 2.827964 3.143992 2.766872 9 C 2.946601 2.585598 2.018781 2.766950 3.144055 10 C 4.182656 3.792938 2.754289 2.944049 3.483771 11 O 4.543866 4.544033 3.638609 3.346956 3.346536 12 O 5.166043 4.543137 3.309958 3.473842 4.338051 13 O 4.541878 5.165202 4.778711 4.337915 3.472919 14 H 2.190096 3.382854 3.778875 3.506025 2.207047 15 H 3.382855 2.190092 1.104065 2.207060 3.506066 16 H 3.420602 3.849367 3.275622 2.178379 1.124791 17 H 2.970137 3.452849 3.270257 2.173447 1.123848 18 H 3.849340 3.420560 2.145905 1.124791 2.178363 19 H 3.452568 2.970021 2.145513 1.123848 2.173433 20 H 2.159333 1.098690 2.199233 3.462409 3.980806 21 H 1.098691 2.159338 3.409764 3.980683 3.462417 22 H 3.307595 2.709732 2.418559 3.559321 4.084672 23 H 2.709224 3.306799 3.593576 4.084529 3.559354 6 7 8 9 10 6 C 0.000000 7 C 2.753490 0.000000 8 C 2.018611 1.491279 0.000000 9 C 2.828244 2.358273 1.464019 0.000000 10 C 3.700369 2.279676 2.358276 1.491318 0.000000 11 O 3.638107 1.408363 2.376280 2.376312 1.408393 12 O 4.778966 3.406440 3.568873 2.498625 1.221510 13 O 3.308566 1.221509 2.498485 3.568840 3.406508 14 H 1.104072 2.943904 2.481204 3.645996 4.447497 15 H 3.778870 4.447676 3.645742 2.481270 2.944925 16 H 2.145958 2.430010 2.848481 3.385164 3.333890 17 H 2.145516 3.964984 3.808167 4.222655 4.572222 18 H 3.275663 3.334466 3.385371 2.848448 2.430490 19 H 3.270083 4.572258 4.222513 3.808269 3.965643 20 H 3.409752 5.117391 3.780374 3.253421 4.518508 21 H 2.199222 4.517759 3.253122 3.780950 5.117828 22 H 3.594065 3.317274 2.250572 1.097426 2.234418 23 H 2.418504 2.234413 1.097431 2.250536 3.317230 11 12 13 14 15 11 O 0.000000 12 O 2.232295 0.000000 13 O 2.232379 4.435708 0.000000 14 H 4.095722 5.590549 3.102974 0.000000 15 H 4.096533 3.104864 5.590604 4.874134 0.000000 16 H 2.768643 4.178941 2.706591 2.501066 4.170795 17 H 4.393896 5.345359 4.299306 2.582177 4.212762 18 H 2.769473 2.707257 4.179546 4.170872 2.500974 19 H 4.394418 4.300556 5.345144 4.212595 2.582247 20 H 5.434390 5.143925 6.138930 4.319493 2.511526 21 H 5.434148 6.139796 5.142430 2.511507 4.319517 22 H 3.314682 2.929591 4.503268 4.405632 2.559990 23 H 3.314632 4.503227 2.929486 2.560194 4.405100 16 17 18 19 20 16 H 0.000000 17 H 1.801209 0.000000 18 H 2.285687 2.905081 0.000000 19 H 2.905166 2.272986 1.801238 0.000000 20 H 4.946037 4.463510 4.321036 3.763206 0.000000 21 H 4.321078 3.763268 4.946013 4.463169 2.533868 22 H 4.448116 5.104444 3.709184 4.478832 3.004580 23 H 3.709450 4.478848 4.448272 5.104163 3.962800 21 22 23 21 H 0.000000 22 H 3.963823 0.000000 23 H 3.004076 2.637018 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): 1.2299384 0.8898732 0.6792609 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 471.4646091337 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000044 0.000000 0.000041 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) = -0.645063027879E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.004147493 -0.004642886 -0.003865701 2 6 -0.004139179 0.004637217 -0.003860621 3 6 0.033805274 0.008952082 -0.019417744 4 6 -0.000200605 -0.000113260 -0.000606029 5 6 -0.000216647 0.000101798 -0.000611632 6 6 0.033795087 -0.008957511 -0.019430901 7 6 -0.001778719 0.000199954 0.000469832 8 6 -0.027732742 0.012285398 0.025241841 9 6 -0.027751218 -0.012278599 0.025257610 10 6 -0.001799062 -0.000190635 0.000484868 11 8 -0.001409179 0.000002871 -0.004482671 12 8 0.001085691 0.000926184 -0.000555346 13 8 0.001116049 -0.000921986 -0.000541928 14 1 0.000202382 -0.000400855 -0.000318067 15 1 0.000200320 0.000399803 -0.000316588 16 1 -0.000228159 -0.000150717 0.000754769 17 1 -0.000637755 0.000292641 -0.000995003 18 1 -0.000226858 0.000151293 0.000756187 19 1 -0.000636203 -0.000294510 -0.000994977 20 1 -0.001647019 -0.000498901 0.002059817 21 1 -0.001647007 0.000497180 0.002058206 22 1 0.001996232 0.001648453 -0.000543112 23 1 0.001996811 -0.001645014 -0.000542810 ------------------------------------------------------------------- Cartesian Forces: Max 0.033805274 RMS 0.009699098 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 = 0.000022189 at pt 47 Maximum DWI gradient std dev = 0.021453771 at pt 38 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.06105 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384740 0.679212 -0.666643 2 6 0 -2.384571 -0.679989 -0.666762 3 6 0 -1.351706 -1.335721 0.098363 4 6 0 -1.031341 -0.761652 1.446352 5 6 0 -1.031341 0.760992 1.446398 6 6 0 -1.351929 1.335054 0.098458 7 6 0 1.355676 1.140198 -0.231533 8 6 0 0.160542 0.737488 -1.030854 9 6 0 0.161085 -0.737979 -1.030711 10 6 0 1.356630 -1.139613 -0.231380 11 8 0 2.009646 0.000618 0.274287 12 8 0 1.823780 -2.216950 0.105120 13 8 0 1.821638 2.218072 0.104893 14 1 0 -1.271557 2.434730 0.029034 15 1 0 -1.271176 -2.435375 0.028885 16 1 0 -0.024517 1.141719 1.772894 17 1 0 -1.774571 1.137995 2.199494 18 1 0 -0.024545 -1.142379 1.772938 19 1 0 -1.774679 -1.138683 2.199328 20 1 0 -3.030851 -1.270749 -1.329773 21 1 0 -3.031186 1.269938 -1.329524 22 1 0 -0.065623 -1.310613 -1.940625 23 1 0 -0.066576 1.309723 -1.940924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359201 0.000000 3 C 2.390052 1.442987 0.000000 4 C 2.893532 2.510608 1.499753 0.000000 5 C 2.510641 2.893631 2.513172 1.522644 0.000000 6 C 1.442986 2.390044 2.670775 2.513120 1.499755 7 C 3.793750 4.182338 3.683602 3.482841 2.942295 8 C 2.571869 2.935882 2.803609 3.131223 2.749166 9 C 2.936359 2.572195 1.980061 2.749232 3.131271 10 C 4.182754 3.794390 2.735374 2.942795 3.482764 11 O 4.544938 4.545100 3.621524 3.346997 3.346582 12 O 5.166722 4.546237 3.295500 3.473976 4.338073 13 O 4.544994 5.165888 4.764409 4.337944 3.473068 14 H 2.192028 3.380001 3.771940 3.504762 2.206360 15 H 3.380006 2.192021 1.104786 2.206373 3.504800 16 H 3.425772 3.852324 3.271573 2.177877 1.124833 17 H 2.966063 3.448563 3.273046 2.174459 1.123244 18 H 3.852308 3.425736 2.145446 1.124833 2.177863 19 H 3.448291 2.965947 2.152158 1.123244 2.174447 20 H 2.158599 1.098298 2.205294 3.458914 3.979087 21 H 1.098299 2.158605 3.413059 3.978973 3.458923 22 H 3.310701 2.719914 2.410832 3.564489 4.086084 23 H 2.719415 3.309915 3.578913 4.085952 3.564523 6 7 8 9 10 6 C 0.000000 7 C 2.734590 0.000000 8 C 1.979898 1.493129 0.000000 9 C 2.803872 2.365012 1.475468 0.000000 10 C 3.683621 2.279812 2.365015 1.493173 0.000000 11 O 3.621024 1.407897 2.380242 2.380278 1.407927 12 O 4.764652 3.406303 3.575682 2.498404 1.221522 13 O 3.294129 1.221521 2.498257 3.575649 3.406371 14 H 1.104793 2.940419 2.460671 3.638902 4.444223 15 H 3.771936 4.444423 3.638671 2.460745 2.941445 16 H 2.145493 2.433652 2.838776 3.380520 3.336040 17 H 2.152164 3.963375 3.786848 4.207168 4.571769 18 H 3.271622 3.336626 3.380741 2.838740 2.434121 19 H 3.272881 4.571817 4.207039 3.786938 3.964019 20 H 3.413038 5.124492 3.782507 3.249883 4.524782 21 H 2.205284 4.524044 3.249590 3.783069 5.124918 22 H 3.579385 3.308711 2.252455 1.098750 2.230149 23 H 2.410778 2.230147 1.098755 2.252421 3.308670 11 12 13 14 15 11 O 0.000000 12 O 2.231765 0.000000 13 O 2.231847 4.435022 0.000000 14 H 4.092840 5.587936 3.101701 0.000000 15 H 4.093663 3.103590 5.588009 4.870105 0.000000 16 H 2.772318 4.180709 2.710913 2.503604 4.170291 17 H 4.395491 5.346980 4.299609 2.577875 4.211166 18 H 2.773145 2.711573 4.181315 4.170366 2.503527 19 H 4.396010 4.300846 5.346771 4.211008 2.577935 20 H 5.440220 5.149918 6.146282 4.321116 2.509734 21 H 5.439978 6.147136 5.148437 2.509724 4.321141 22 H 3.306343 2.928543 4.494165 4.400163 2.568544 23 H 3.306298 4.494125 2.928450 2.568727 4.399655 16 17 18 19 20 16 H 0.000000 17 H 1.801303 0.000000 18 H 2.284098 2.905967 0.000000 19 H 2.906054 2.276678 1.801330 0.000000 20 H 4.948190 4.453763 4.322172 3.748328 0.000000 21 H 4.322210 3.748394 4.948175 4.453433 2.540687 22 H 4.450376 5.104583 3.717599 4.482147 3.027756 23 H 3.717854 4.482164 4.450544 5.104311 3.977344 21 22 23 21 H 0.000000 22 H 3.978347 0.000000 23 H 3.027260 2.620336 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): 1.2328740 0.8923771 0.6802672 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 471.7523637066 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000074 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000007 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) = -0.712857714685E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.003914933 -0.004134048 -0.003768532 2 6 -0.003905713 0.004127115 -0.003763578 3 6 0.037921667 0.010629960 -0.022814703 4 6 0.000052025 -0.000090209 -0.001380979 5 6 0.000037796 0.000079743 -0.001386784 6 6 0.037910546 -0.010634736 -0.022828911 7 6 -0.002511999 0.000201624 0.001180549 8 6 -0.031495008 0.012641638 0.029202435 9 6 -0.031511665 -0.012634173 0.029215679 10 6 -0.002534537 -0.000193052 0.001194930 11 8 -0.001451353 0.000001638 -0.005578941 12 8 0.001368282 0.001136769 -0.000849712 13 8 0.001399880 -0.001131246 -0.000836413 14 1 0.000357315 -0.000499763 -0.000424884 15 1 0.000355830 0.000498783 -0.000423550 16 1 -0.000288157 -0.000148836 0.000893771 17 1 -0.000787745 0.000352608 -0.001291186 18 1 -0.000286979 0.000149246 0.000894706 19 1 -0.000786041 -0.000354213 -0.001290852 20 1 -0.001846311 -0.000588204 0.002401853 21 1 -0.001846589 0.000586214 0.002400545 22 1 0.001881349 0.001804419 -0.000373292 23 1 0.001882339 -0.001801275 -0.000372150 ------------------------------------------------------------------- Cartesian Forces: Max 0.037921667 RMS 0.010999323 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 = 0.000017630 at pt 35 Maximum DWI gradient std dev = 0.015857280 at pt 38 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.32631 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386309 0.677463 -0.668172 2 6 0 -2.386136 -0.678243 -0.668289 3 6 0 -1.335335 -1.331071 0.088428 4 6 0 -1.031255 -0.761673 1.445584 5 6 0 -1.031260 0.761008 1.445627 6 6 0 -1.335563 1.330402 0.088516 7 6 0 1.354474 1.140272 -0.230879 8 6 0 0.146957 0.742687 -1.018022 9 6 0 0.147494 -0.743175 -1.017874 10 6 0 1.355419 -1.139683 -0.230721 11 8 0 2.009205 0.000619 0.272398 12 8 0 1.824245 -2.216570 0.104806 13 8 0 1.822113 2.217693 0.104584 14 1 0 -1.269278 2.432314 0.026592 15 1 0 -1.268903 -2.432964 0.026449 16 1 0 -0.025990 1.141046 1.777645 17 1 0 -1.778960 1.139924 2.192441 18 1 0 -0.026012 -1.141704 1.777694 19 1 0 -1.779059 -1.140620 2.192277 20 1 0 -3.040833 -1.274194 -1.317576 21 1 0 -3.041169 1.273373 -1.317333 22 1 0 -0.057108 -1.302175 -1.943098 23 1 0 -0.058056 1.301301 -1.943392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355706 0.000000 3 C 2.389811 1.450167 0.000000 4 C 2.894002 2.512194 1.502848 0.000000 5 C 2.512227 2.894093 2.512219 1.522681 0.000000 6 C 1.450163 2.389793 2.661473 2.512173 1.502851 7 C 3.794585 4.182163 3.666684 3.481325 2.940450 8 C 2.558142 2.925392 2.778830 3.117793 2.730952 9 C 2.925861 2.558457 1.941213 2.731010 3.117830 10 C 4.182573 3.795211 2.716366 2.940935 3.481236 11 O 4.545694 4.545851 3.604607 3.346916 3.346503 12 O 5.167368 4.548784 3.281360 3.473944 4.337935 13 O 4.547557 5.166540 4.750102 4.337812 3.473049 14 H 2.193161 3.377247 3.764472 3.503105 2.205352 15 H 3.377256 2.193152 1.105633 2.205365 3.503141 16 H 3.430457 3.855216 3.267904 2.177420 1.124826 17 H 2.960717 3.443569 3.275589 2.175529 1.122659 18 H 3.855208 3.430425 2.145649 1.124826 2.177408 19 H 3.443305 2.960603 2.158551 1.122659 2.175517 20 H 2.158494 1.097889 2.211064 3.454871 3.976898 21 H 1.097889 2.158502 3.416015 3.976793 3.454881 22 H 3.312036 2.727416 2.400374 3.567109 4.085236 23 H 2.726925 3.311259 3.562178 4.085111 3.567141 6 7 8 9 10 6 C 0.000000 7 C 2.715596 0.000000 8 C 1.941057 1.495247 0.000000 9 C 2.779078 2.371400 1.485862 0.000000 10 C 3.666690 2.279956 2.371401 1.495297 0.000000 11 O 3.604110 1.407398 2.384075 2.384114 1.407428 12 O 4.750333 3.406135 3.582072 2.498559 1.221499 13 O 3.280009 1.221498 2.498406 3.582039 3.406202 14 H 1.105639 2.935939 2.439627 3.630686 4.440091 15 H 3.764468 4.440309 3.630474 2.439709 2.936967 16 H 2.145692 2.437181 2.829197 3.375694 3.338195 17 H 2.158560 3.961173 3.764841 4.190871 4.570848 18 H 3.267959 3.338790 3.375926 2.829157 2.437639 19 H 3.275431 4.570906 4.190752 3.764922 3.961802 20 H 3.415986 5.131207 3.784118 3.246110 4.530604 21 H 2.211054 4.529877 3.245823 3.784668 5.131623 22 H 3.562635 3.299971 2.253635 1.100174 2.225729 23 H 2.400317 2.225730 1.100177 2.253600 3.299933 11 12 13 14 15 11 O 0.000000 12 O 2.231193 0.000000 13 O 2.231274 4.434264 0.000000 14 H 4.089256 5.584633 3.099813 0.000000 15 H 4.090086 3.101698 5.584720 4.865278 0.000000 16 H 2.776393 4.182743 2.715472 2.505859 4.169540 17 H 4.397132 5.348584 4.299821 2.573121 4.209181 18 H 2.777215 2.716127 4.183350 4.169613 2.505791 19 H 4.397647 4.301047 5.348380 4.209029 2.573174 20 H 5.445737 5.155601 6.153378 4.322430 2.507765 21 H 5.445496 6.154221 5.154134 2.507764 4.322455 22 H 3.297778 2.927373 4.484857 4.392658 2.574149 23 H 3.297737 4.484818 2.927288 2.574312 4.392170 16 17 18 19 20 16 H 0.000000 17 H 1.801378 0.000000 18 H 2.282749 2.907003 0.000000 19 H 2.907089 2.280543 1.801404 0.000000 20 H 4.950056 4.443029 4.322892 3.732155 0.000000 21 H 4.322928 3.732224 4.950047 4.442707 2.547567 22 H 4.451317 5.102088 3.724380 4.482470 3.048717 23 H 3.724624 4.482484 4.451492 5.101822 3.990210 21 22 23 21 H 0.000000 22 H 3.991197 0.000000 23 H 3.048228 2.603476 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): 1.2360671 0.8950215 0.6813142 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 472.0716206726 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000101 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.788068693869E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 -0.003463325 -0.003522538 -0.003485225 2 6 -0.003453304 0.003514396 -0.003480623 3 6 0.040944251 0.012056079 -0.025633923 4 6 0.000355479 -0.000062002 -0.002279635 5 6 0.000342498 0.000052418 -0.002285667 6 6 0.040931927 -0.012060258 -0.025648633 7 6 -0.003310732 0.000195998 0.001988809 8 6 -0.034362359 0.012565134 0.032452328 9 6 -0.034378305 -0.012557682 0.032462215 10 6 -0.003335190 -0.000188289 0.002002517 11 8 -0.001427083 0.000000755 -0.006617877 12 8 0.001615761 0.001341216 -0.001181972 13 8 0.001648703 -0.001334635 -0.001168752 14 1 0.000528080 -0.000596658 -0.000537954 15 1 0.000527096 0.000595793 -0.000536736 16 1 -0.000348851 -0.000132247 0.001006609 17 1 -0.000923446 0.000399542 -0.001582672 18 1 -0.000347741 0.000132578 0.001007318 19 1 -0.000921658 -0.000400967 -0.001582156 20 1 -0.001968092 -0.000657127 0.002685516 21 1 -0.001968666 0.000654968 0.002684393 22 1 0.001656908 0.001907810 -0.000134155 23 1 0.001658048 -0.001904284 -0.000133726 ------------------------------------------------------------------- Cartesian Forces: Max 0.040944251 RMS 0.012015097 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 = 0.000012555 at pt 35 Maximum DWI gradient std dev = 0.011431840 at pt 38 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.59157 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387553 0.676114 -0.669450 2 6 0 -2.387376 -0.676897 -0.669565 3 6 0 -1.319160 -1.326246 0.078209 4 6 0 -1.031053 -0.761681 1.444516 5 6 0 -1.031064 0.761013 1.444558 6 6 0 -1.319392 1.325576 0.078291 7 6 0 1.353051 1.140343 -0.229955 8 6 0 0.133377 0.747436 -1.005005 9 6 0 0.133907 -0.747920 -1.004854 10 6 0 1.353986 -1.139752 -0.229791 11 8 0 2.008807 0.000619 0.270358 12 8 0 1.824741 -2.216158 0.104416 13 8 0 1.822618 2.217283 0.104197 14 1 0 -1.266401 2.429567 0.023819 15 1 0 -1.266029 -2.430221 0.023682 16 1 0 -0.027624 1.140521 1.782508 17 1 0 -1.783611 1.141899 2.184622 18 1 0 -0.027641 -1.141178 1.782561 19 1 0 -1.783702 -1.142601 2.184461 20 1 0 -3.050454 -1.277641 -1.305082 21 1 0 -3.050793 1.276809 -1.304845 22 1 0 -0.050302 -1.293767 -1.943903 23 1 0 -0.051244 1.292909 -1.944195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353010 0.000000 3 C 2.389540 1.456676 0.000000 4 C 2.894166 2.513193 1.506166 0.000000 5 C 2.513225 2.894250 2.511286 1.522694 0.000000 6 C 1.456669 2.389513 2.651822 2.511246 1.506170 7 C 3.794836 4.181675 3.649621 3.479296 2.938007 8 C 2.544164 2.914693 2.753792 3.103786 2.712280 9 C 2.915155 2.544471 1.902338 2.712331 3.103813 10 C 4.182078 3.795447 2.697286 2.938478 3.479197 11 O 4.546154 4.546307 3.587877 3.346715 3.346305 12 O 5.167932 4.550857 3.267528 3.473749 4.337643 13 O 4.549645 5.167111 4.735826 4.337525 3.472865 14 H 2.193673 3.374534 3.756577 3.501119 2.204077 15 H 3.374546 2.193663 1.106597 2.204089 3.501152 16 H 3.434681 3.857991 3.264605 2.177035 1.124779 17 H 2.954222 3.437868 3.277870 2.176630 1.122095 18 H 3.857990 3.434651 2.146413 1.124779 2.177024 19 H 3.437611 2.954111 2.164676 1.122095 2.176619 20 H 2.158848 1.097474 2.216582 3.450288 3.974238 21 H 1.097474 2.158858 3.418668 3.974139 3.450299 22 H 3.311707 2.732468 2.387465 3.567404 4.082362 23 H 2.731986 3.310940 3.543684 4.082246 3.567436 6 7 8 9 10 6 C 0.000000 7 C 2.696531 0.000000 8 C 1.902187 1.497559 0.000000 9 C 2.754028 2.377461 1.495356 0.000000 10 C 3.649617 2.280095 2.377461 1.497613 0.000000 11 O 3.587383 1.406876 2.387787 2.387829 1.406907 12 O 4.736046 3.405935 3.588093 2.499023 1.221456 13 O 3.266197 1.221454 2.498863 3.588060 3.406002 14 H 1.106603 2.930534 2.418145 3.621527 4.435175 15 H 3.756573 4.435408 3.621331 2.418232 2.931559 16 H 2.146454 2.440547 2.819693 3.370711 3.340335 17 H 2.164686 3.958387 3.742214 4.173853 4.569445 18 H 3.264664 3.340938 3.370951 2.819651 2.440995 19 H 3.277718 4.569514 4.173743 3.742289 3.959003 20 H 3.418631 5.137451 3.785203 3.242051 4.535896 21 H 2.216572 4.535180 3.241771 3.785742 5.137858 22 H 3.544125 3.291187 2.254280 1.101678 2.221243 23 H 2.387408 2.221248 1.101682 2.254246 3.291153 11 12 13 14 15 11 O 0.000000 12 O 2.230587 0.000000 13 O 2.230667 4.433442 0.000000 14 H 4.085041 5.580718 3.097348 0.000000 15 H 4.085877 3.099226 5.580817 4.859788 0.000000 16 H 2.780833 4.185038 2.720210 2.507826 4.168611 17 H 4.398791 5.350141 4.299942 2.568008 4.206851 18 H 2.781651 2.720859 4.185645 4.168683 2.507766 19 H 4.399303 4.301159 5.349941 4.206704 2.568056 20 H 5.450879 5.160913 6.160146 4.323450 2.505639 21 H 5.450641 6.160979 5.159460 2.505644 4.323475 22 H 3.289121 2.926123 4.475491 4.383383 2.576996 23 H 3.289084 4.475452 2.926045 2.577145 4.382914 16 17 18 19 20 16 H 0.000000 17 H 1.801440 0.000000 18 H 2.281699 2.908182 0.000000 19 H 2.908268 2.284500 1.801465 0.000000 20 H 4.951588 4.431377 4.323142 3.714810 0.000000 21 H 4.323179 3.714880 4.951584 4.431063 2.554451 22 H 4.451114 5.097210 3.729655 4.480057 3.067452 23 H 3.729892 4.480070 4.451297 5.096952 4.001431 21 22 23 21 H 0.000000 22 H 4.002400 0.000000 23 H 3.066973 2.586676 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): 1.2394960 0.8977956 0.6823983 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 472.4200309905 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000125 0.000000 0.000116 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) = -0.869123328862E-01 A.U. after 12 cycles NFock= 11 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 -0.002909679 -0.002931748 -0.003111327 2 6 -0.002898863 0.002922494 -0.003107111 3 6 0.043169235 0.013238194 -0.027938751 4 6 0.000674745 -0.000032249 -0.003233476 5 6 0.000662655 0.000023448 -0.003239687 6 6 0.043155296 -0.013241614 -0.027953622 7 6 -0.004132487 0.000183559 0.002828866 8 6 -0.036529441 0.012282047 0.035136928 9 6 -0.036545357 -0.012274059 0.035145289 10 6 -0.004158579 -0.000176747 0.002841910 11 8 -0.001370326 0.000000041 -0.007591619 12 8 0.001825029 0.001533042 -0.001533176 13 8 0.001859391 -0.001525568 -0.001520032 14 1 0.000698502 -0.000686240 -0.000650620 15 1 0.000697976 0.000685474 -0.000649511 16 1 -0.000408578 -0.000105269 0.001095253 17 1 -0.001043262 0.000434428 -0.001860641 18 1 -0.000407520 0.000105574 0.001095865 19 1 -0.001041436 -0.000435725 -0.001860019 20 1 -0.002031192 -0.000709992 0.002923954 21 1 -0.002031979 0.000707648 0.002923004 22 1 0.001382244 0.001973798 0.000128818 23 1 0.001383624 -0.001970536 0.000129705 ------------------------------------------------------------------- Cartesian Forces: Max 0.043169235 RMS 0.012816492 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 = 0.000009434 at pt 35 Maximum DWI gradient std dev = 0.008257021 at pt 29 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 1.85685 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388511 0.675064 -0.670507 2 6 0 -2.388330 -0.675850 -0.670621 3 6 0 -1.303177 -1.321291 0.067777 4 6 0 -1.030748 -0.761679 1.443160 5 6 0 -1.030762 0.761008 1.443199 6 6 0 -1.303415 1.320620 0.067854 7 6 0 1.351409 1.140408 -0.228776 8 6 0 0.119843 0.751810 -0.991826 9 6 0 0.120368 -0.752292 -0.991672 10 6 0 1.352334 -1.139814 -0.228609 11 8 0 2.008449 0.000619 0.268173 12 8 0 1.825261 -2.215717 0.103950 13 8 0 1.823148 2.216845 0.103736 14 1 0 -1.262982 2.426551 0.020733 15 1 0 -1.262612 -2.427208 0.020601 16 1 0 -0.029418 1.140159 1.787439 17 1 0 -1.788490 1.143893 2.176091 18 1 0 -0.029430 -1.140814 1.787494 19 1 0 -1.788573 -1.144602 2.175933 20 1 0 -3.059685 -1.281083 -1.292321 21 1 0 -3.060029 1.280240 -1.292087 22 1 0 -0.045035 -1.285443 -1.943290 23 1 0 -0.045972 1.284598 -1.943579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350914 0.000000 3 C 2.389235 1.462663 0.000000 4 C 2.894018 2.513656 1.509655 0.000000 5 C 2.513687 2.894095 2.510371 1.522687 0.000000 6 C 1.462653 2.389200 2.641911 2.510335 1.509661 7 C 3.794559 4.180869 3.632456 3.476777 2.934994 8 C 2.530015 2.903846 2.728643 3.089282 2.693199 9 C 2.904301 2.530312 1.863510 2.693243 3.089299 10 C 4.181266 3.795156 2.678156 2.935451 3.476667 11 O 4.546345 4.546494 3.571340 3.346402 3.345995 12 O 5.168392 4.552527 3.253987 3.473398 4.337205 13 O 4.551331 5.167577 4.721610 4.337094 3.472524 14 H 2.193703 3.371834 3.748352 3.498863 2.202582 15 H 3.371849 2.193691 1.107666 2.202594 3.498894 16 H 3.438478 3.860623 3.261661 2.176735 1.124699 17 H 2.946684 3.431478 3.279885 2.177744 1.121554 18 H 3.860628 3.438449 2.147657 1.124699 2.176725 19 H 3.431228 2.946575 2.170518 1.121554 2.177733 20 H 2.159545 1.097058 2.221892 3.445174 3.971112 21 H 1.097057 2.159557 3.421070 3.971019 3.445187 22 H 3.309900 2.735383 2.372466 3.565669 4.077735 23 H 2.734910 3.309142 3.523744 4.077626 3.565700 6 7 8 9 10 6 C 0.000000 7 C 2.677416 0.000000 8 C 1.863365 1.500002 0.000000 9 C 2.728867 2.383230 1.504103 0.000000 10 C 3.632441 2.280223 2.383229 1.500060 0.000000 11 O 3.570850 1.406335 2.391384 2.391429 1.406366 12 O 4.721821 3.405704 3.593799 2.499732 1.221402 13 O 3.252676 1.221400 2.499565 3.593766 3.405771 14 H 1.107672 2.924288 2.396296 3.611601 4.429561 15 H 3.748348 4.429806 3.611419 2.396387 2.925309 16 H 2.147698 2.443728 2.810232 3.365600 3.342449 17 H 2.170528 3.955043 3.719027 4.156197 4.567568 18 H 3.261726 3.343058 3.365848 2.810187 2.444165 19 H 3.279739 4.567645 4.156095 3.719096 3.955646 20 H 3.421026 5.143199 3.785810 3.237707 4.540634 21 H 2.221883 4.539930 3.237434 3.786338 5.143597 22 H 3.524171 3.282433 2.254522 1.103261 2.216750 23 H 2.372409 2.216757 1.103264 2.254488 3.282401 11 12 13 14 15 11 O 0.000000 12 O 2.229949 0.000000 13 O 2.230030 4.432563 0.000000 14 H 4.080273 5.576273 3.094360 0.000000 15 H 4.081112 3.096229 5.576383 4.853758 0.000000 16 H 2.785609 4.187585 2.725089 2.509529 4.167564 17 H 4.400451 5.351630 4.299977 2.562603 4.204218 18 H 2.786423 2.725732 4.188193 4.167636 2.509474 19 H 4.400960 4.301185 5.351434 4.204076 2.562649 20 H 5.455628 5.165832 6.166565 4.324210 2.503366 21 H 5.455392 6.167389 5.164394 2.503378 4.324237 22 H 3.280445 2.924827 4.466143 4.372605 2.577400 23 H 3.280410 4.466105 2.924754 2.577536 4.372153 16 17 18 19 20 16 H 0.000000 17 H 1.801499 0.000000 18 H 2.280973 2.909500 0.000000 19 H 2.909585 2.288495 1.801522 0.000000 20 H 4.952762 4.418860 4.322891 3.696368 0.000000 21 H 4.322928 3.696439 4.952762 4.418553 2.561322 22 H 4.449957 5.090246 3.733619 4.475238 3.084136 23 H 3.733849 4.475248 4.450147 5.089994 4.011150 21 22 23 21 H 0.000000 22 H 4.012104 0.000000 23 H 3.083666 2.570041 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): 1.2431347 0.9006859 0.6835139 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 472.7947857475 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000145 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000012 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) = -0.954734484609E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 -0.002321811 -0.002417659 -0.002698444 2 6 -0.002310274 0.002407317 -0.002694633 3 6 0.044684578 0.014151229 -0.029717569 4 6 0.000985313 -0.000002822 -0.004190919 5 6 0.000973845 -0.000005251 -0.004197249 6 6 0.044668263 -0.014153648 -0.029731849 7 6 -0.004940644 0.000166240 0.003659801 8 6 -0.038034315 0.011890691 0.037270278 9 6 -0.038051057 -0.011882695 0.037277203 10 6 -0.004968253 -0.000160336 0.003672247 11 8 -0.001302690 -0.000000566 -0.008495058 12 8 0.001996501 0.001707446 -0.001889246 13 8 0.002032308 -0.001699229 -0.001876167 14 1 0.000857763 -0.000762559 -0.000757349 15 1 0.000857670 0.000761900 -0.000756341 16 1 -0.000466387 -0.000071339 0.001161402 17 1 -0.001146312 0.000458217 -0.002118737 18 1 -0.000465377 0.000071650 0.001161994 19 1 -0.001144483 -0.000459422 -0.002118077 20 1 -0.002048871 -0.000750138 0.003125356 21 1 -0.002049858 0.000747635 0.003124528 22 1 0.001096282 0.002016286 0.000394147 23 1 0.001097809 -0.002012948 0.000394683 ------------------------------------------------------------------- Cartesian Forces: Max 0.044684578 RMS 0.013415947 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 = 0.000008438 at pt 47 Maximum DWI gradient std dev = 0.006120188 at pt 29 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 2.12213 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389221 0.674236 -0.671372 2 6 0 -2.389036 -0.675026 -0.671484 3 6 0 -1.287382 -1.316245 0.057193 4 6 0 -1.030349 -0.761668 1.441525 5 6 0 -1.030368 0.760993 1.441561 6 6 0 -1.287626 1.315573 0.057266 7 6 0 1.349554 1.140466 -0.227358 8 6 0 0.106393 0.755876 -0.978498 9 6 0 0.106911 -0.756355 -0.978342 10 6 0 1.350470 -1.139870 -0.227186 11 8 0 2.008121 0.000619 0.265844 12 8 0 1.825802 -2.215250 0.103410 13 8 0 1.823698 2.216380 0.103199 14 1 0 -1.259079 2.423322 0.017348 15 1 0 -1.258709 -2.423982 0.017219 16 1 0 -0.031374 1.139962 1.792414 17 1 0 -1.793581 1.145891 2.166876 18 1 0 -0.031381 -1.140616 1.792473 19 1 0 -1.793657 -1.146604 2.166721 20 1 0 -3.068545 -1.284527 -1.279269 21 1 0 -3.068893 1.283673 -1.279038 22 1 0 -0.041105 -1.277201 -1.941477 23 1 0 -0.042035 1.276370 -1.941764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349261 0.000000 3 C 2.388906 1.468256 0.000000 4 C 2.893559 2.513631 1.513273 0.000000 5 C 2.513662 2.893629 2.509472 1.522661 0.000000 6 C 1.468244 2.388863 2.631818 2.509441 1.513280 7 C 3.793806 4.179751 3.615222 3.473791 2.931437 8 C 2.515766 2.892905 2.703507 3.074351 2.673750 9 C 2.893354 2.516054 1.824791 2.673788 3.074359 10 C 4.180140 3.794388 2.658992 2.931882 3.473671 11 O 4.546290 4.546434 3.554997 3.345984 3.345579 12 O 5.168736 4.553856 3.240719 3.472902 4.336632 13 O 4.552676 5.167928 4.707480 4.336527 3.472039 14 H 2.193367 3.369132 3.739886 3.496392 2.200916 15 H 3.369149 2.193354 1.108829 2.200928 3.496421 16 H 3.441887 3.863101 3.259064 2.176527 1.124591 17 H 2.938179 3.424411 3.281632 2.178861 1.121036 18 H 3.863111 3.441859 2.149320 1.124590 2.176518 19 H 3.424167 2.938072 2.176051 1.121036 2.178851 20 H 2.160503 1.096644 2.227034 3.439527 3.967523 21 H 1.096643 2.160516 3.423284 3.967435 3.439541 22 H 3.306799 2.736471 2.355719 3.562173 4.071588 23 H 2.736009 3.306050 3.502623 4.071487 3.562205 6 7 8 9 10 6 C 0.000000 7 C 2.658269 0.000000 8 C 1.824652 1.502522 0.000000 9 C 2.703720 2.388738 1.512231 0.000000 10 C 3.615199 2.280337 2.388735 1.502584 0.000000 11 O 3.554512 1.405777 2.394863 2.394912 1.405809 12 O 4.707682 3.405444 3.599234 2.500629 1.221341 13 O 3.239429 1.221339 2.500455 3.599200 3.405512 14 H 1.108835 2.917288 2.374152 3.601065 4.423334 15 H 3.739881 4.423589 3.600896 2.374245 2.918302 16 H 2.149360 2.446721 2.800796 3.360392 3.344535 17 H 2.176060 3.951163 3.695320 4.137971 4.565226 18 H 3.259135 3.345151 3.360647 2.800749 2.447148 19 H 3.281491 4.565312 4.137876 3.695385 3.951754 20 H 3.423233 5.148467 3.786019 3.233117 4.544832 21 H 2.227024 4.544141 3.232852 3.786537 5.148857 22 H 3.503036 3.273721 2.254437 1.104907 2.212269 23 H 2.355664 2.212279 1.104910 2.254404 3.273693 11 12 13 14 15 11 O 0.000000 12 O 2.229282 0.000000 13 O 2.229364 4.431630 0.000000 14 H 4.075026 5.571377 3.090908 0.000000 15 H 4.075865 3.092766 5.571497 4.847304 0.000000 16 H 2.790710 4.190380 2.730095 2.511003 4.166457 17 H 4.402103 5.353045 4.299933 2.556950 4.201321 18 H 2.791520 2.730732 4.190989 4.166529 2.510953 19 H 4.402609 4.301132 5.352853 4.201184 2.556994 20 H 5.459992 5.170365 6.172650 4.324758 2.500949 21 H 5.459758 6.173464 5.168943 2.500968 4.324784 22 H 3.271760 2.923498 4.456826 4.360542 2.575686 23 H 3.271729 4.456788 2.923432 2.575813 4.360105 16 17 18 19 20 16 H 0.000000 17 H 1.801563 0.000000 18 H 2.280578 2.910951 0.000000 19 H 2.911036 2.292494 1.801586 0.000000 20 H 4.953564 4.405494 4.322114 3.676848 0.000000 21 H 4.322152 3.676919 4.953568 4.405193 2.568201 22 H 4.448001 5.081447 3.736460 4.468308 3.099027 23 H 3.736684 4.468317 4.448197 5.081203 4.019559 21 22 23 21 H 0.000000 22 H 4.020497 0.000000 23 H 3.098568 2.553570 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): 1.2469606 0.9036798 0.6846551 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 473.1934073753 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000162 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000013 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) = -0.104355404743 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 -0.001737301 -0.001981426 -0.002270521 2 6 -0.001725082 0.001970026 -0.002267093 3 6 0.045412026 0.014735113 -0.030884272 4 6 0.001268571 0.000024995 -0.005111085 5 6 0.001257531 -0.000032392 -0.005117423 6 6 0.045392499 -0.014736214 -0.030897259 7 6 -0.005701521 0.000147293 0.004456141 8 6 -0.038782714 0.011394759 0.038764715 9 6 -0.038801063 -0.011386724 0.038771669 10 6 -0.005730491 -0.000142285 0.004468072 11 8 -0.001234582 -0.000001127 -0.009321298 12 8 0.002132323 0.001860191 -0.002239105 13 8 0.002169583 -0.001851353 -0.002226100 14 1 0.000998515 -0.000820461 -0.000853875 15 1 0.000998851 0.000819931 -0.000852976 16 1 -0.000521843 -0.000033083 0.001206151 17 1 -0.001231873 0.000471234 -0.002351390 18 1 -0.000520880 0.000033422 0.001206764 19 1 -0.001230064 -0.000472370 -0.002350752 20 1 -0.002028992 -0.000778492 0.003294196 21 1 -0.002030159 0.000775837 0.003293467 22 1 0.000822489 0.002039429 0.000640615 23 1 0.000824177 -0.002036304 0.000641358 ------------------------------------------------------------------- Cartesian Forces: Max 0.045412026 RMS 0.013781050 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 = 0.000009214 at pt 71 Maximum DWI gradient std dev = 0.004782548 at pt 29 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.38742 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389715 0.673574 -0.672066 2 6 0 -2.389525 -0.674369 -0.672177 3 6 0 -1.271774 -1.311149 0.046506 4 6 0 -1.029868 -0.761647 1.439615 5 6 0 -1.029890 0.760971 1.439649 6 6 0 -1.272026 1.310477 0.046574 7 6 0 1.347486 1.140518 -0.225700 8 6 0 0.093065 0.759680 -0.965029 9 6 0 0.093577 -0.760157 -0.964870 10 6 0 1.348391 -1.139921 -0.225524 11 8 0 2.007817 0.000618 0.263356 12 8 0 1.826364 -2.214755 0.102792 13 8 0 1.824270 2.215887 0.102584 14 1 0 -1.254729 2.419929 0.013664 15 1 0 -1.254357 -2.420591 0.013539 16 1 0 -0.033509 1.139933 1.797441 17 1 0 -1.798900 1.147884 2.156961 18 1 0 -0.033512 -1.140586 1.797503 19 1 0 -1.798969 -1.148602 2.156808 20 1 0 -3.077094 -1.288002 -1.265839 21 1 0 -3.077447 1.287137 -1.265611 22 1 0 -0.038294 -1.268993 -1.938659 23 1 0 -0.039218 1.268175 -1.938943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347943 0.000000 3 C 2.388570 1.473554 0.000000 4 C 2.892791 2.513156 1.516979 0.000000 5 C 2.513186 2.892856 2.508593 1.522618 0.000000 6 C 1.473539 2.388519 2.621627 2.508566 1.516986 7 C 3.792618 4.178326 3.597956 3.470348 2.927347 8 C 2.501487 2.881929 2.678493 3.059040 2.653961 9 C 2.882370 2.501764 1.786241 2.653993 3.059039 10 C 4.178708 3.793185 2.639807 2.927780 3.470218 11 O 4.546007 4.546147 3.538853 3.345470 3.345067 12 O 5.168962 4.554897 3.227713 3.472273 4.335934 13 O 4.553732 5.168162 4.693466 4.335835 3.471420 14 H 2.192754 3.366425 3.731261 3.493755 2.199120 15 H 3.366445 2.192739 1.110068 2.199131 3.493781 16 H 3.444948 3.865426 3.256821 2.176414 1.124457 17 H 2.928724 3.416645 3.283097 2.179978 1.120542 18 H 3.865442 3.444921 2.151366 1.124457 2.176407 19 H 3.416406 2.928619 2.181222 1.120542 2.179969 20 H 2.161675 1.096235 2.232032 3.433317 3.963458 21 H 1.096235 2.161690 3.425376 3.963375 3.433332 22 H 3.302576 2.736026 2.337548 3.557155 4.064109 23 H 2.735574 3.301835 3.480534 4.064015 3.557187 6 7 8 9 10 6 C 0.000000 7 C 2.639102 0.000000 8 C 1.786110 1.505063 0.000000 9 C 2.678696 2.393997 1.519837 0.000000 10 C 3.597926 2.280439 2.393991 1.505128 0.000000 11 O 3.538375 1.405199 2.398203 2.398256 1.405232 12 O 4.693660 3.405156 3.604418 2.501661 1.221277 13 O 3.226445 1.221275 2.501480 3.604385 3.405226 14 H 1.110074 2.909589 2.351768 3.590042 4.416557 15 H 3.731256 4.416822 3.589884 2.351861 2.910594 16 H 2.151406 2.449540 2.791389 3.355124 3.346605 17 H 2.181231 3.946755 3.671111 4.119213 4.562425 18 H 3.256897 3.347229 3.355386 2.791340 2.449958 19 H 3.282960 4.562520 4.119126 3.671170 3.947335 20 H 3.425317 5.153301 3.785948 3.228368 4.548527 21 H 2.232022 4.547850 3.228113 3.786456 5.153681 22 H 3.480935 3.265020 2.254047 1.106603 2.207801 23 H 2.337495 2.207814 1.106605 2.254015 3.264994 11 12 13 14 15 11 O 0.000000 12 O 2.228584 0.000000 13 O 2.228666 4.430643 0.000000 14 H 4.069351 5.566091 3.087033 0.000000 15 H 4.070189 3.088879 5.566219 4.840519 0.000000 16 H 2.796152 4.193435 2.735244 2.512296 4.165346 17 H 4.403755 5.354390 4.299821 2.551067 4.198189 18 H 2.796959 2.735877 4.194045 4.165419 2.512250 19 H 4.404258 4.301011 5.354202 4.198056 2.551109 20 H 5.464001 5.174546 6.178446 4.325147 2.498387 21 H 5.463770 6.179250 5.173139 2.498412 4.325174 22 H 3.263029 2.922146 4.447495 4.347347 2.572171 23 H 3.263001 4.447457 2.922084 2.572291 4.346923 16 17 18 19 20 16 H 0.000000 17 H 1.801645 0.000000 18 H 2.280519 2.912542 0.000000 19 H 2.912625 2.296486 1.801667 0.000000 20 H 4.953985 4.391228 4.320786 3.656166 0.000000 21 H 4.320824 3.656237 4.953993 4.390931 2.575140 22 H 4.445379 5.071009 3.738371 4.459520 3.112452 23 H 3.738589 4.459527 4.445581 5.070770 4.026886 21 22 23 21 H 0.000000 22 H 4.027809 0.000000 23 H 3.112005 2.537168 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): 1.2509584 0.9067673 0.6858161 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 473.6140752158 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000177 0.000000 0.000150 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) = -0.113391888174 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 -0.001180984 -0.001613922 -0.001835693 2 6 -0.001168121 0.001601478 -0.001832626 3 6 0.045155084 0.014898156 -0.031290146 4 6 0.001506395 0.000049738 -0.005956987 5 6 0.001495600 -0.000056484 -0.005963194 6 6 0.045131482 -0.014897599 -0.031300938 7 6 -0.006380509 0.000130298 0.005199646 8 6 -0.038579622 0.010740351 0.039448796 9 6 -0.038600245 -0.010732714 0.039456235 10 6 -0.006410746 -0.000126162 0.005211179 11 8 -0.001165391 -0.000001660 -0.010057342 12 8 0.002235687 0.001985225 -0.002572385 13 8 0.002274368 -0.001975899 -0.002559464 14 1 0.001114803 -0.000851757 -0.000936295 15 1 0.001115574 0.000851367 -0.000935510 16 1 -0.000574718 0.000007670 0.001229209 17 1 -0.001298534 0.000472420 -0.002551480 18 1 -0.000573807 -0.000007287 0.001229874 19 1 -0.001296771 -0.000473515 -0.002550927 20 1 -0.001975296 -0.000793715 0.003430526 21 1 -0.001976636 0.000790916 0.003429869 22 1 0.000575287 0.002042890 0.000853616 23 1 0.000577098 -0.002039794 0.000854036 ------------------------------------------------------------------- Cartesian Forces: Max 0.045155084 RMS 0.013846813 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 = 0.000011346 at pt 71 Maximum DWI gradient std dev = 0.004113645 at pt 29 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.65270 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390020 0.673039 -0.672605 2 6 0 -2.389825 -0.673838 -0.672715 3 6 0 -1.256362 -1.306047 0.035755 4 6 0 -1.029312 -0.761619 1.437419 5 6 0 -1.029338 0.760940 1.437451 6 6 0 -1.256623 1.305376 0.035820 7 6 0 1.345191 1.140566 -0.223788 8 6 0 0.079913 0.763249 -0.951412 9 6 0 0.080417 -0.763723 -0.951250 10 6 0 1.346085 -1.139968 -0.223608 11 8 0 2.007532 0.000618 0.260679 12 8 0 1.826952 -2.214230 0.102087 13 8 0 1.824868 2.215365 0.101883 14 1 0 -1.249944 2.416416 0.009661 15 1 0 -1.249568 -2.417079 0.009539 16 1 0 -0.035855 1.140076 1.802552 17 1 0 -1.804500 1.149872 2.146269 18 1 0 -0.035855 -1.140728 1.802617 19 1 0 -1.804562 -1.150595 2.146117 20 1 0 -3.085434 -1.291549 -1.251867 21 1 0 -3.085792 1.290672 -1.251641 22 1 0 -0.036399 -1.260733 -1.934984 23 1 0 -0.037314 1.259927 -1.935267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.388249 1.478634 0.000000 4 C 2.891707 2.512244 1.520729 0.000000 5 C 2.512274 2.891767 2.507734 1.522559 0.000000 6 C 1.478616 2.388191 2.611424 2.507712 1.520737 7 C 3.791018 4.176595 3.580693 3.466437 2.922708 8 C 2.487255 2.870975 2.653699 3.043373 2.633840 9 C 2.871408 2.487521 1.747935 2.633865 3.043362 10 C 4.176969 3.791570 2.620608 2.923127 3.466296 11 O 4.545507 4.545643 3.522921 3.344869 3.344468 12 O 5.169074 4.555693 3.214969 3.471518 4.335116 13 O 4.554545 5.168282 4.679605 4.335024 3.470676 14 H 2.191945 3.363723 3.722561 3.491000 2.197238 15 H 3.363745 2.191929 1.111362 2.197249 3.491023 16 H 3.447697 3.867610 3.254955 2.176402 1.124300 17 H 2.918262 3.408107 3.284245 2.181097 1.120074 18 H 3.867630 3.447671 2.153781 1.124300 2.176395 19 H 3.407873 2.918159 2.185936 1.120075 2.181088 20 H 2.163042 1.095835 2.236891 3.426473 3.958873 21 H 1.095834 2.163059 3.427412 3.958794 3.426490 22 H 3.297363 2.734298 2.318227 3.550788 4.055418 23 H 2.733857 3.296633 3.457634 4.055332 3.550821 6 7 8 9 10 6 C 0.000000 7 C 2.619923 0.000000 8 C 1.747815 1.507558 0.000000 9 C 2.653894 2.398994 1.526972 0.000000 10 C 3.580656 2.280534 2.398984 1.507627 0.000000 11 O 3.522452 1.404595 2.401351 2.401408 1.404629 12 O 4.679792 3.404842 3.609348 2.502774 1.221209 13 O 3.213726 1.221206 2.502586 3.609316 3.404913 14 H 1.111368 2.901210 2.329194 3.578617 4.409269 15 H 3.722555 4.409542 3.578468 2.329284 2.902204 16 H 2.153820 2.452212 2.782035 3.349836 3.348684 17 H 2.185943 3.941803 3.646384 4.099925 4.559153 18 H 3.255038 3.349314 3.350105 2.781984 2.452620 19 H 3.284111 4.559256 4.099845 3.646437 3.942371 20 H 3.427347 5.157767 3.785748 3.223598 4.551775 21 H 2.236880 4.551113 3.223353 3.786246 5.158139 22 H 3.458024 3.256259 2.253319 1.108331 2.203328 23 H 2.318181 2.203345 1.108333 2.253288 3.256235 11 12 13 14 15 11 O 0.000000 12 O 2.227849 0.000000 13 O 2.227933 4.429596 0.000000 14 H 4.063280 5.560461 3.082758 0.000000 15 H 4.064115 3.084588 5.560596 4.833496 0.000000 16 H 2.801994 4.196785 2.740587 2.513467 4.164295 17 H 4.405432 5.355680 4.299664 2.544948 4.194843 18 H 2.802797 2.741215 4.197397 4.164370 2.513424 19 H 4.405931 4.300845 5.355496 4.194713 2.544989 20 H 5.467705 5.178423 6.184024 4.325446 2.495670 21 H 5.467477 6.184818 5.177033 2.495701 4.325473 22 H 3.254167 2.920770 4.438063 4.333101 2.567116 23 H 3.254142 4.438026 2.920713 2.567232 4.332690 16 17 18 19 20 16 H 0.000000 17 H 1.801761 0.000000 18 H 2.280804 2.914284 0.000000 19 H 2.914367 2.300467 1.801781 0.000000 20 H 4.954009 4.375917 4.318860 3.634116 0.000000 21 H 4.318899 3.634188 4.954020 4.375625 2.582221 22 H 4.442192 5.059034 3.739527 4.449036 3.124774 23 H 3.739741 4.449044 4.442400 5.058802 4.033373 21 22 23 21 H 0.000000 22 H 4.034281 0.000000 23 H 3.124341 2.520660 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): 1.2551236 0.9099426 0.6869907 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 474.0559080748 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000192 0.000000 0.000157 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) = -0.122367748257 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 -0.000673554 -0.001297920 -0.001392968 2 6 -0.000660077 0.001284442 -0.001390253 3 6 0.043638145 0.014523234 -0.030741428 4 6 0.001677391 0.000068835 -0.006689642 5 6 0.001666692 -0.000074941 -0.006695543 6 6 0.043609956 -0.014520788 -0.030749382 7 6 -0.006936377 0.000119882 0.005873551 8 6 -0.037163818 0.009840773 0.039091088 9 6 -0.037186991 -0.009833487 0.039100152 10 6 -0.006967676 -0.000116565 0.005884782 11 8 -0.001083786 -0.000002189 -0.010680499 12 8 0.002309947 0.002073852 -0.002877673 13 8 0.002349996 -0.002064176 -0.002864885 14 1 0.001200224 -0.000846968 -0.001000388 15 1 0.001201450 0.000846744 -0.000999734 16 1 -0.000624759 0.000049506 0.001228723 17 1 -0.001343614 0.000459146 -0.002708913 18 1 -0.000623909 -0.000049067 0.001229460 19 1 -0.001341919 -0.000460225 -0.002708513 20 1 -0.001888347 -0.000791972 0.003530124 21 1 -0.001889860 0.000789031 0.003529514 22 1 0.000364483 0.002020202 0.001015968 23 1 0.000366404 -0.002017347 0.001016459 ------------------------------------------------------------------- Cartesian Forces: Max 0.043638145 RMS 0.013527118 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 = 0.000014446 at pt 71 Maximum DWI gradient std dev = 0.004085572 at pt 29 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.91799 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390155 0.672601 -0.672993 2 6 0 -2.389956 -0.673405 -0.673102 3 6 0 -1.241175 -1.300995 0.024979 4 6 0 -1.028688 -0.761583 1.434903 5 6 0 -1.028718 0.760902 1.434933 6 6 0 -1.241447 1.300325 0.025042 7 6 0 1.342642 1.140615 -0.221579 8 6 0 0.067014 0.766581 -0.937632 9 6 0 0.067510 -0.767052 -0.937467 10 6 0 1.343525 -1.140016 -0.221394 11 8 0 2.007265 0.000617 0.257756 12 8 0 1.827580 -2.213670 0.101280 13 8 0 1.825507 2.214807 0.101079 14 1 0 -1.244697 2.412833 0.005283 15 1 0 -1.244314 -2.413497 0.005163 16 1 0 -0.038478 1.140409 1.807814 17 1 0 -1.810486 1.151854 2.134639 18 1 0 -0.038473 -1.141058 1.807882 19 1 0 -1.810540 -1.152582 2.134489 20 1 0 -3.093715 -1.295226 -1.237081 21 1 0 -3.094080 1.294336 -1.236857 22 1 0 -0.035226 -1.252290 -1.930566 23 1 0 -0.036134 1.251496 -1.930846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346006 0.000000 3 C 2.387970 1.483538 0.000000 4 C 2.890277 2.510878 1.524467 0.000000 5 C 2.510908 2.890332 2.506896 1.522485 0.000000 6 C 1.483517 2.387904 2.601319 2.506878 1.524475 7 C 3.789009 4.174545 3.563476 3.462007 2.917458 8 C 2.473166 2.860112 2.629230 3.027337 2.613375 9 C 2.860536 2.473418 1.709987 2.613392 3.027316 10 C 4.174912 3.789544 2.601401 2.917863 3.461856 11 O 4.544795 4.544926 3.507241 3.344194 3.343796 12 O 5.169076 4.556280 3.202507 3.470644 4.334183 13 O 4.555150 5.168293 4.665961 4.334099 3.469814 14 H 2.191013 3.361055 3.713882 3.488179 2.195318 15 H 3.361078 2.190995 1.112683 2.195329 3.488199 16 H 3.450164 3.869666 3.253526 2.176500 1.124118 17 H 2.906629 3.398642 3.285003 2.182219 1.119639 18 H 3.869691 3.450139 2.156575 1.124118 2.176495 19 H 3.398411 2.906527 2.190030 1.119639 2.182211 20 H 2.164610 1.095449 2.241591 3.418860 3.953673 21 H 1.095448 2.164628 3.429465 3.953599 3.418879 22 H 3.291259 2.731497 2.298008 3.543182 4.045560 23 H 2.731068 3.290539 3.434034 4.045482 3.543216 6 7 8 9 10 6 C 0.000000 7 C 2.600738 0.000000 8 C 1.709881 1.509920 0.000000 9 C 2.629418 2.403675 1.533633 0.000000 10 C 3.563435 2.280631 2.403661 1.509992 0.000000 11 O 3.506782 1.403952 2.404210 2.404272 1.403987 12 O 4.666143 3.404501 3.613976 2.503906 1.221131 13 O 3.201291 1.221128 2.503712 3.613947 3.404575 14 H 1.112689 2.892114 2.306474 3.566838 4.401478 15 H 3.713876 4.401757 3.566699 2.306559 2.893094 16 H 2.156614 2.454776 2.772787 3.344579 3.350814 17 H 2.190033 3.936254 3.621090 4.080061 4.555364 18 H 3.253615 3.351451 3.344856 2.772734 2.455174 19 H 3.284872 4.555476 4.079990 3.621135 3.936809 20 H 3.429393 5.161959 3.785621 3.219018 4.554646 21 H 2.241579 4.554000 3.218785 3.786107 5.162322 22 H 3.434416 3.247330 2.252157 1.110070 2.198824 23 H 2.297969 2.198843 1.110071 2.252128 3.247308 11 12 13 14 15 11 O 0.000000 12 O 2.227069 0.000000 13 O 2.227155 4.428477 0.000000 14 H 4.056820 5.554514 3.078075 0.000000 15 H 4.057649 3.079887 5.554655 4.826330 0.000000 16 H 2.808357 4.200508 2.746218 2.514587 4.163392 17 H 4.407182 5.356941 4.299497 2.538571 4.191294 18 H 2.809156 2.746841 4.201122 4.163470 2.514547 19 H 4.407678 4.300670 5.356762 4.191167 2.538611 20 H 5.471173 5.182073 6.189487 4.325741 2.492786 21 H 5.470950 6.190271 5.180702 2.492822 4.325769 22 H 3.245042 2.919365 4.428394 4.317807 2.560731 23 H 3.245020 4.428356 2.919314 2.560845 4.317408 16 17 18 19 20 16 H 0.000000 17 H 1.801932 0.000000 18 H 2.281467 2.916204 0.000000 19 H 2.916286 2.304436 1.801951 0.000000 20 H 4.953602 4.359286 4.316256 3.610314 0.000000 21 H 4.316297 3.610388 4.953616 4.358997 2.589563 22 H 4.438525 5.045527 3.740103 4.436930 3.136417 23 H 3.740311 4.436938 4.438740 5.045301 4.039296 21 22 23 21 H 0.000000 22 H 4.040189 0.000000 23 H 3.135999 2.503787 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): 1.2594655 0.9132049 0.6881721 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 474.5190842423 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000210 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131009404952 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.000241146 -0.001020738 -0.000936953 2 6 -0.000227113 0.001006220 -0.000934583 3 6 0.040550877 0.013480573 -0.029024739 4 6 0.001752136 0.000077678 -0.007261434 5 6 0.001741397 -0.000083135 -0.007266852 6 6 0.040518244 -0.013476239 -0.029029459 7 6 -0.007315053 0.000121282 0.006456557 8 6 -0.034248377 0.008599634 0.037422085 9 6 -0.034273646 -0.008592716 0.037432729 10 6 -0.007347163 -0.000118686 0.006467589 11 8 -0.000965873 -0.000002702 -0.011153020 12 8 0.002358706 0.002112172 -0.003139994 13 8 0.002400021 -0.002102338 -0.003127399 14 1 0.001246206 -0.000793243 -0.001040622 15 1 0.001247908 0.000793175 -0.001040113 16 1 -0.000671615 0.000091108 0.001200541 17 1 -0.001361959 0.000426590 -0.002808533 18 1 -0.000670838 -0.000090601 0.001201360 19 1 -0.001360355 -0.000427676 -0.002808355 20 1 -0.001764865 -0.000765454 0.003584096 21 1 -0.001766557 0.000762376 0.003583514 22 1 0.000198537 0.001961001 0.001111730 23 1 0.000200528 -0.001958282 0.001111858 ------------------------------------------------------------------- Cartesian Forces: Max 0.040550877 RMS 0.012727295 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 = 0.000018116 at pt 71 Maximum DWI gradient std dev = 0.004754466 at pt 39 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 3.18328 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390138 0.672242 -0.673216 2 6 0 -2.389934 -0.673052 -0.673324 3 6 0 -1.226278 -1.296072 0.014220 4 6 0 -1.028007 -0.761542 1.431994 5 6 0 -1.028041 0.760859 1.432023 6 6 0 -1.226562 1.295404 0.014282 7 6 0 1.339782 1.140673 -0.218984 8 6 0 0.054497 0.769638 -0.923660 9 6 0 0.054982 -0.770107 -0.923490 10 6 0 1.340652 -1.140072 -0.218795 11 8 0 2.007023 0.000616 0.254488 12 8 0 1.828271 -2.213063 0.100341 13 8 0 1.826210 2.214203 0.100143 14 1 0 -1.238915 2.409245 0.000422 15 1 0 -1.238524 -2.409908 0.000305 16 1 0 -0.041489 1.140966 1.813337 17 1 0 -1.817043 1.153821 2.121785 18 1 0 -0.041480 -1.141613 1.813409 19 1 0 -1.817090 -1.154553 2.121636 20 1 0 -3.102164 -1.299116 -1.221044 21 1 0 -3.102538 1.298211 -1.220822 22 1 0 -0.034587 -1.243480 -1.925475 23 1 0 -0.035485 1.242698 -1.925756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345294 0.000000 3 C 2.387761 1.488277 0.000000 4 C 2.888433 2.508992 1.528109 0.000000 5 C 2.509022 2.888484 2.506078 1.522401 0.000000 6 C 1.488251 2.387688 2.591477 2.506065 1.528116 7 C 3.786563 4.172146 3.546375 3.456960 2.911471 8 C 2.459359 2.849432 2.605218 3.010885 2.592528 9 C 2.849846 2.459596 1.672593 2.592536 3.010853 10 C 4.172503 3.787080 2.582201 2.911861 3.456797 11 O 4.543869 4.543995 3.491900 3.343473 3.343078 12 O 5.168980 4.556692 3.190385 3.469659 4.333140 13 O 4.555581 5.168207 4.652644 4.333063 3.468841 14 H 2.190041 3.358471 3.705365 3.485365 2.193427 15 H 3.358496 2.190021 1.113990 2.193436 3.485382 16 H 3.452361 3.871606 3.252645 2.176735 1.123907 17 H 2.893508 3.387965 3.285242 2.183347 1.119248 18 H 3.871637 3.452336 2.159788 1.123907 2.176731 19 H 3.387737 2.893405 2.193237 1.119248 2.183339 20 H 2.166414 1.095092 2.246071 3.410238 3.947689 21 H 1.095090 2.166434 3.431616 3.947619 3.410260 22 H 3.284322 2.727807 2.277128 3.534367 4.034491 23 H 2.727393 3.283613 3.409817 4.034422 3.534404 6 7 8 9 10 6 C 0.000000 7 C 2.581565 0.000000 8 C 1.672506 1.512016 0.000000 9 C 2.605400 2.407929 1.539745 0.000000 10 C 3.546331 2.280746 2.407909 1.512091 0.000000 11 O 3.491454 1.403252 2.406613 2.406681 1.403288 12 O 4.652822 3.404135 3.618198 2.504976 1.221036 13 O 3.189198 1.221033 2.504777 3.618174 3.404211 14 H 1.113995 2.882203 2.283671 3.554724 4.393163 15 H 3.705358 4.393447 3.554593 2.283748 2.883165 16 H 2.159826 2.457282 2.763738 3.339420 3.353060 17 H 2.193236 3.930002 3.595134 4.059517 4.550967 18 H 3.252742 3.353704 3.339706 2.763682 2.457671 19 H 3.285111 4.551088 4.059455 3.595170 3.930543 20 H 3.431537 5.166002 3.785854 3.214959 4.557238 21 H 2.246057 4.556611 3.214741 3.786327 5.166355 22 H 3.410190 3.238084 2.250382 1.111791 2.194250 23 H 2.277101 2.194274 1.111791 2.250357 3.238065 11 12 13 14 15 11 O 0.000000 12 O 2.226228 0.000000 13 O 2.226316 4.427267 0.000000 14 H 4.049958 5.548274 3.072943 0.000000 15 H 4.050779 3.074733 5.548421 4.819153 0.000000 16 H 2.815458 4.204743 2.752303 2.515755 4.162774 17 H 4.409100 5.358214 4.299388 2.531897 4.187545 18 H 2.816254 2.752922 4.205360 4.162855 2.515718 19 H 4.409592 4.300550 5.358040 4.187421 2.531936 20 H 5.474513 5.185609 6.194983 4.326155 2.489721 21 H 5.474295 6.195756 5.184260 2.489764 4.326182 22 H 3.235458 2.917920 4.418288 4.301382 2.553164 23 H 3.235440 4.418250 2.917875 2.553280 4.300994 16 17 18 19 20 16 H 0.000000 17 H 1.802193 0.000000 18 H 2.282579 2.918344 0.000000 19 H 2.918427 2.308374 1.802210 0.000000 20 H 4.952696 4.340846 4.312830 3.584107 0.000000 21 H 4.312873 3.584184 4.952714 4.340559 2.597326 22 H 4.434450 5.030360 3.740279 4.423159 3.147912 23 H 3.740481 4.423171 4.434674 5.030140 4.044992 21 22 23 21 H 0.000000 22 H 4.045869 0.000000 23 H 3.147512 2.486179 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): 1.2640120 0.9165582 0.6893500 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 475.0048912190 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000232 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.138984408118 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.000077419 -0.000771494 -0.000459707 2 6 0.000091892 0.000755922 -0.000457682 3 6 0.035602721 0.011648722 -0.025944463 4 6 0.001687301 0.000068300 -0.007607854 5 6 0.001676422 -0.000073086 -0.007612637 6 6 0.035566928 -0.011642928 -0.025946329 7 6 -0.007439601 0.000140821 0.006915634 8 6 -0.029578213 0.006935864 0.034165626 9 6 -0.029604112 -0.006928601 0.034177853 10 6 -0.007471999 -0.000138789 0.006926505 11 8 -0.000770648 -0.000003180 -0.011412886 12 8 0.002385844 0.002078161 -0.003337141 13 8 0.002428273 -0.002068404 -0.003324862 14 1 0.001240146 -0.000674938 -0.001049056 15 1 0.001242345 0.000675001 -0.001048707 16 1 -0.000714765 0.000130690 0.001137235 17 1 -0.001344281 0.000367104 -0.002827074 18 1 -0.000714082 -0.000130103 0.001138130 19 1 -0.001342789 -0.000368212 -0.002827178 20 1 -0.001596289 -0.000700112 0.003577468 21 1 -0.001598159 0.000696904 0.003576900 22 1 0.000086828 0.001848056 0.001120010 23 1 0.000088820 -0.001845699 0.001120216 ------------------------------------------------------------------- Cartesian Forces: Max 0.035602721 RMS 0.011361647 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 = 0.000021891 at pt 71 Maximum DWI gradient std dev = 0.006355476 at pt 39 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.44855 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389981 0.671955 -0.673223 2 6 0 -2.389770 -0.672771 -0.673331 3 6 0 -1.211813 -1.291421 0.003534 4 6 0 -1.027288 -0.761500 1.428554 5 6 0 -1.027326 0.760815 1.428581 6 6 0 -1.212114 1.290755 0.003595 7 6 0 1.336517 1.140754 -0.215835 8 6 0 0.042593 0.772327 -0.909458 9 6 0 0.043066 -0.772792 -0.909283 10 6 0 1.337373 -1.140153 -0.215642 11 8 0 2.006840 0.000615 0.250704 12 8 0 1.829073 -2.212399 0.099212 13 8 0 1.827027 2.213542 0.099018 14 1 0 -1.232463 2.405763 -0.005119 15 1 0 -1.232059 -2.406425 -0.005235 16 1 0 -0.045096 1.141824 1.819305 17 1 0 -1.824503 1.155733 2.107217 18 1 0 -0.045083 -1.142467 1.819383 19 1 0 -1.824543 -1.156472 2.107066 20 1 0 -3.111158 -1.303329 -1.203022 21 1 0 -3.111541 1.302406 -1.202803 22 1 0 -0.034244 -1.234026 -1.919762 23 1 0 -0.035132 1.233256 -1.920042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344726 0.000000 3 C 2.387661 1.492801 0.000000 4 C 2.886035 2.506422 1.531518 0.000000 5 C 2.506452 2.886080 2.505288 1.522316 0.000000 6 C 1.492772 2.387580 2.582176 2.505279 1.531524 7 C 3.783618 4.169339 3.529530 3.451110 2.904516 8 C 2.446078 2.839094 2.581888 2.993922 2.571242 9 C 2.839496 2.446297 1.636133 2.571238 2.993877 10 C 4.169686 3.784114 2.563059 2.904889 3.450935 11 O 4.542728 4.542848 3.477093 3.342765 3.342374 12 O 5.168807 4.556963 3.178733 3.468581 4.332002 13 O 4.555876 5.168046 4.639874 4.331934 3.467778 14 H 2.189132 3.356074 3.697251 3.482681 2.191672 15 H 3.356101 2.189110 1.115222 2.191680 3.482693 16 H 3.454267 3.873433 3.252527 2.177160 1.123659 17 H 2.878307 3.375559 3.284727 2.184472 1.118927 18 H 3.873469 3.454243 2.163505 1.123659 2.177157 19 H 3.375333 2.878203 2.195107 1.118927 2.184465 20 H 2.168531 1.094795 2.250206 3.400189 3.940606 21 H 1.094793 2.168552 3.433970 3.940541 3.400214 22 H 3.276602 2.723435 2.255888 3.524293 4.022065 23 H 2.723037 3.275905 3.385073 4.022005 3.524334 6 7 8 9 10 6 C 0.000000 7 C 2.562454 0.000000 8 C 1.636070 1.513635 0.000000 9 C 2.582064 2.411544 1.545119 0.000000 10 C 3.529485 2.280907 2.411517 1.513711 0.000000 11 O 3.476664 1.402465 2.408274 2.408347 1.402503 12 O 4.640049 3.403748 3.621811 2.505863 1.220907 13 O 3.177581 1.220904 2.505659 3.621792 3.403828 14 H 1.115227 2.871290 2.260908 3.542273 4.384278 15 H 3.697245 4.384565 3.542149 2.260974 2.872229 16 H 2.163542 2.459808 2.755062 3.334474 3.355540 17 H 2.195102 3.922862 3.568385 4.038105 4.545792 18 H 3.252633 3.356193 3.334771 2.755004 2.460187 19 H 3.284597 4.545923 4.038054 3.568408 3.923386 20 H 3.433884 5.170095 3.786908 3.211990 4.559712 21 H 2.250190 4.559107 3.211790 3.787367 5.170437 22 H 3.385440 3.228302 2.247682 1.113455 2.189560 23 H 2.255876 2.189589 1.113453 2.247661 3.228285 11 12 13 14 15 11 O 0.000000 12 O 2.225305 0.000000 13 O 2.225396 4.425942 0.000000 14 H 4.042680 5.541778 3.067290 0.000000 15 H 4.043490 3.069052 5.541928 4.812187 0.000000 16 H 2.823705 4.209756 2.759132 2.517122 4.162679 17 H 4.411363 5.359572 4.299476 2.524886 4.183588 18 H 2.824496 2.759747 4.210374 4.162765 2.517088 19 H 4.411851 4.300624 5.359404 4.183467 2.524923 20 H 5.477909 5.189229 6.200754 4.326872 2.486469 21 H 5.477697 6.201513 5.187905 2.486519 4.326898 22 H 3.225103 2.916406 4.407440 4.283649 2.544542 23 H 3.225088 4.407402 2.916368 2.544662 4.283270 16 17 18 19 20 16 H 0.000000 17 H 1.802603 0.000000 18 H 2.284291 2.920772 0.000000 19 H 2.920856 2.312204 1.802619 0.000000 20 H 4.951158 4.319738 4.308320 3.554381 0.000000 21 H 4.308365 3.554463 4.951180 4.319453 2.605735 22 H 4.430057 5.013236 3.740282 4.407554 3.160050 23 H 3.740479 4.407570 4.430290 5.013023 4.050965 21 22 23 21 H 0.000000 22 H 4.051824 0.000000 23 H 3.159669 2.467283 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): 1.2688157 0.9200087 0.6905038 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 475.5152983457 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000266 0.000000 0.000188 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) = -0.145915365503 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 0.000214948 -0.000546132 0.000046289 2 6 0.000229594 0.000529447 0.000047985 3 6 0.028619986 0.008957688 -0.021391285 4 6 0.001414739 0.000027241 -0.007632358 5 6 0.001403691 -0.000031317 -0.007636425 6 6 0.028583756 -0.008951422 -0.021391426 7 6 -0.007192124 0.000185732 0.007192393 8 6 -0.023032674 0.004826581 0.029089139 9 6 -0.023056322 -0.004818031 0.029101137 10 6 -0.007223978 -0.000183955 0.007203033 11 8 -0.000429699 -0.000003567 -0.011354520 12 8 0.002396066 0.001935458 -0.003432320 13 8 0.002439352 -0.001926148 -0.003420567 14 1 0.001162521 -0.000471602 -0.001013269 15 1 0.001165208 0.000471684 -0.001013081 16 1 -0.000753909 0.000164930 0.001025572 17 1 -0.001273100 0.000268744 -0.002727402 18 1 -0.000753353 -0.000164249 0.001026512 19 1 -0.001271736 -0.000269872 -0.002727820 20 1 -0.001362430 -0.000568994 0.003486805 21 1 -0.001364463 0.000565692 0.003486242 22 1 0.000041010 0.001654968 0.001017759 23 1 0.000042916 -0.001652874 0.001017607 ------------------------------------------------------------------- Cartesian Forces: Max 0.029101137 RMS 0.009384605 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 = 0.000025127 at pt 71 Maximum DWI gradient std dev = 0.009809898 at pt 59 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 3.71376 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389709 0.671749 -0.672879 2 6 0 -2.389490 -0.672575 -0.672986 3 6 0 -1.198124 -1.287327 -0.006969 4 6 0 -1.026601 -0.761472 1.424319 5 6 0 -1.026646 0.760785 1.424343 6 6 0 -1.198445 1.286665 -0.006908 7 6 0 1.332694 1.140888 -0.211802 8 6 0 0.031779 0.774449 -0.895018 9 6 0 0.032240 -0.774909 -0.894836 10 6 0 1.333533 -1.140286 -0.211603 11 8 0 2.006820 0.000614 0.246089 12 8 0 1.830090 -2.211668 0.097790 13 8 0 1.828061 2.212815 0.097601 14 1 0 -1.225130 2.402616 -0.011707 15 1 0 -1.224708 -2.403276 -0.011821 16 1 0 -0.049713 1.143141 1.826031 17 1 0 -1.833493 1.157459 2.090079 18 1 0 -0.049695 -1.143781 1.826116 19 1 0 -1.833525 -1.158206 2.089926 20 1 0 -3.121384 -1.308005 -1.181715 21 1 0 -3.121782 1.307059 -1.181499 22 1 0 -0.033790 -1.223499 -1.913475 23 1 0 -0.034665 1.222743 -1.913757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344324 0.000000 3 C 2.387738 1.496948 0.000000 4 C 2.882781 2.502810 1.534447 0.000000 5 C 2.502841 2.882821 2.504561 1.522257 0.000000 6 C 1.496914 2.387649 2.573992 2.504556 1.534452 7 C 3.780076 4.166053 3.513293 3.444146 2.896193 8 C 2.433824 2.829438 2.559729 2.976330 2.549487 9 C 2.829828 2.434023 1.601460 2.549472 2.976271 10 C 4.166387 3.780546 2.544166 2.896545 3.443956 11 O 4.541409 4.541522 3.463307 3.342251 3.341864 12 O 5.168629 4.557165 3.167879 3.467481 4.330838 13 O 4.556108 5.167883 4.628145 4.330780 3.466697 14 H 2.188445 3.354075 3.690044 3.480379 2.190261 15 H 3.354103 2.188421 1.116277 2.190266 3.480385 16 H 3.455770 3.875108 3.253600 2.177897 1.123364 17 H 2.859936 3.360459 3.283030 2.185546 1.118730 18 H 3.875151 3.455747 2.167878 1.123364 2.177895 19 H 3.360234 2.859828 2.194852 1.118730 2.185539 20 H 2.171102 1.094644 2.253749 3.387953 3.931839 21 H 1.094642 2.171125 3.436687 3.931779 3.387982 22 H 3.268241 2.718760 2.234841 3.512835 4.008014 23 H 2.718383 3.267559 3.360048 4.007966 3.512882 6 7 8 9 10 6 C 0.000000 7 C 2.543599 0.000000 8 C 1.601423 1.514411 0.000000 9 C 2.559900 2.414124 1.549358 0.000000 10 C 3.513247 2.281175 2.414090 1.514487 0.000000 11 O 3.462897 1.401548 2.408679 2.408757 1.401588 12 O 4.628317 3.403364 3.624429 2.506361 1.220718 13 O 3.166767 1.220715 2.506156 3.624417 3.403447 14 H 1.116280 2.859101 2.238523 3.529527 4.374799 15 H 3.690038 4.375089 3.529410 2.238574 2.860009 16 H 2.167913 2.462482 2.747122 3.329977 3.358476 17 H 2.194843 3.914547 3.540726 4.015561 4.539541 18 H 3.253716 3.359140 3.330287 2.747064 2.462850 19 H 3.282900 4.539684 4.015520 3.540735 3.915049 20 H 3.436594 5.174613 3.789623 3.211205 4.562404 21 H 2.253731 4.561829 3.211026 3.790068 5.174942 22 H 3.360408 3.217654 2.243513 1.114997 2.184689 23 H 2.234847 2.184725 1.114994 2.243499 3.217639 11 12 13 14 15 11 O 0.000000 12 O 2.224279 0.000000 13 O 2.224373 4.424483 0.000000 14 H 4.035043 5.535158 3.061038 0.000000 15 H 4.035836 3.062762 5.535311 4.805892 0.000000 16 H 2.833887 4.216067 2.767257 2.518960 4.163579 17 H 4.414363 5.361164 4.300085 2.517544 4.179407 18 H 2.834674 2.767866 4.216689 4.163673 2.518928 19 H 4.414844 4.301216 5.361003 4.179289 2.517578 20 H 5.481750 5.193345 6.207240 4.328210 2.483073 21 H 5.481547 6.207982 5.192055 2.483132 4.328235 22 H 3.213449 2.914740 4.395357 4.264354 2.535044 23 H 3.213440 4.395317 2.914713 2.535173 4.263986 16 17 18 19 20 16 H 0.000000 17 H 1.803274 0.000000 18 H 2.286922 2.923580 0.000000 19 H 2.923666 2.315665 1.803289 0.000000 20 H 4.948718 4.294393 4.302243 3.519184 0.000000 21 H 4.302291 3.519274 4.948745 4.294107 2.615063 22 H 4.425510 4.993630 3.740475 4.389821 3.174248 23 H 3.740665 4.389846 4.425755 4.993425 4.058128 21 22 23 21 H 0.000000 22 H 4.058966 0.000000 23 H 3.173893 2.446241 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): 1.2739582 0.9235438 0.6915798 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 476.0502684979 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000321 0.000000 0.000208 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) = -0.151421468772 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000044294 -0.000352713 0.000579985 2 6 0.000058601 0.000334801 0.000581402 3 6 0.019766890 0.005492856 -0.015495175 4 6 0.000822417 -0.000067243 -0.007176855 5 6 0.000811296 0.000063906 -0.007180266 6 6 0.019734438 -0.005487602 -0.015495725 7 6 -0.006376659 0.000264187 0.007172776 8 6 -0.014860453 0.002402081 0.022124069 9 6 -0.014878116 -0.002390493 0.022134218 10 6 -0.006406336 -0.000262154 0.007182869 11 8 0.000171788 -0.000003733 -0.010786954 12 8 0.002394509 0.001624491 -0.003358222 13 8 0.002438250 -0.001616170 -0.003347384 14 1 0.000982814 -0.000158366 -0.000912841 15 1 0.000985943 0.000158262 -0.000912803 16 1 -0.000790108 0.000186233 0.000841113 17 1 -0.001114047 0.000113714 -0.002447509 18 1 -0.000789749 -0.000185434 0.000842005 19 1 -0.001112814 -0.000114817 -0.002448201 20 1 -0.001015912 -0.000318156 0.003275443 21 1 -0.001018027 0.000314836 0.003274889 22 1 0.000074688 0.001336737 0.000776380 23 1 0.000076293 -0.001335222 0.000776787 ------------------------------------------------------------------- Cartesian Forces: Max 0.022134218 RMS 0.006862151 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 = 0.000026670 at pt 47 Maximum DWI gradient std dev = 0.018679580 at pt 59 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26502 NET REACTION COORDINATE UP TO THIS POINT = 3.97878 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389446 0.671677 -0.671806 2 6 0 -2.389216 -0.672517 -0.671912 3 6 0 -1.186144 -1.284484 -0.016999 4 6 0 -1.026213 -0.761502 1.418789 5 6 0 -1.026267 0.760814 1.418811 6 6 0 -1.186489 1.283824 -0.016939 7 6 0 1.328140 1.141144 -0.206214 8 6 0 0.023168 0.775600 -0.880579 9 6 0 0.023617 -0.776050 -0.880391 10 6 0 1.328957 -1.140540 -0.206007 11 8 0 2.007331 0.000612 0.240056 12 8 0 1.831576 -2.210908 0.095874 13 8 0 1.829575 2.212059 0.095691 14 1 0 -1.216771 2.400384 -0.019995 15 1 0 -1.216318 -2.401042 -0.020107 16 1 0 -0.056216 1.145248 1.833977 17 1 0 -1.845204 1.158558 2.069042 18 1 0 -0.056190 -1.145880 1.834073 19 1 0 -1.845224 -1.159317 2.068883 20 1 0 -3.134182 -1.313162 -1.154887 21 1 0 -3.134601 1.312181 -1.154673 22 1 0 -0.032209 -1.211333 -1.906835 23 1 0 -0.033073 1.210596 -1.907115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344194 0.000000 3 C 2.388152 1.500265 0.000000 4 C 2.878019 2.497344 1.536417 0.000000 5 C 2.497375 2.878053 2.504067 1.522316 0.000000 6 C 1.500227 2.388056 2.568308 2.504069 1.536421 7 C 3.775927 4.162328 3.498728 3.435648 2.885930 8 C 2.423859 2.821379 2.540108 2.958205 2.527593 9 C 2.821754 2.424035 1.570818 2.527565 2.958131 10 C 4.162645 3.776363 2.526296 2.886253 3.435441 11 O 4.540206 4.540310 3.451931 3.342547 3.342168 12 O 5.168719 4.557546 3.158740 3.466676 4.329961 13 O 4.556530 5.167996 4.618773 4.329917 3.465918 14 H 2.188254 3.352960 3.684996 3.479071 2.189668 15 H 3.352990 2.188227 1.116971 2.189670 3.479072 16 H 3.456469 3.876420 3.256754 2.179213 1.123009 17 H 2.836459 3.340900 3.279387 2.186368 1.118775 18 H 3.876471 3.456449 2.173126 1.123010 2.179213 19 H 3.340672 2.836346 2.191109 1.118775 2.186364 20 H 2.174301 1.094836 2.256206 3.372191 3.920281 21 H 1.094834 2.174324 3.439979 3.920226 3.372225 22 H 3.259998 2.714929 2.215490 3.500024 3.992172 23 H 2.714575 3.259333 3.335796 3.992135 3.500075 6 7 8 9 10 6 C 0.000000 7 C 2.525776 0.000000 8 C 1.570807 1.513718 0.000000 9 C 2.540273 2.414939 1.551650 0.000000 10 C 3.498679 2.281684 2.414896 1.513789 0.000000 11 O 3.451545 1.400454 2.406934 2.407016 1.400497 12 O 4.618939 3.403081 3.625332 2.506118 1.220429 13 O 3.157680 1.220426 2.505917 3.625329 3.403169 14 H 1.116974 2.845511 2.217650 3.516898 4.365028 15 H 3.684989 4.365317 3.516787 2.217685 2.846375 16 H 2.173156 2.465530 2.740758 3.326492 3.362300 17 H 2.191098 3.904767 3.512510 3.991786 4.531776 18 H 3.256882 3.362978 3.326818 2.740704 2.465885 19 H 3.279256 4.531934 3.991756 3.512503 3.905240 20 H 3.439880 5.180340 3.795660 3.214893 4.566156 21 H 2.256188 4.565620 3.214740 3.796088 5.180652 22 H 3.336147 3.205746 2.237001 1.116322 2.179586 23 H 2.215513 2.179631 1.116316 2.236993 3.205734 11 12 13 14 15 11 O 0.000000 12 O 2.223173 0.000000 13 O 2.223272 4.422967 0.000000 14 H 4.027575 5.529001 3.054352 0.000000 15 H 4.028342 3.056021 5.529157 4.801426 0.000000 16 H 2.847631 4.224754 2.777757 2.521798 4.166490 17 H 4.419055 5.363339 4.302090 2.510206 4.175020 18 H 2.848412 2.778360 4.225380 4.166593 2.521768 19 H 4.419527 4.303193 5.363190 4.174905 2.510236 20 H 5.486987 5.198953 6.215304 4.330689 2.479801 21 H 5.486798 6.216023 5.197714 2.479870 4.330713 22 H 3.199636 2.912677 4.381319 4.243566 2.525324 23 H 3.199634 4.381275 2.912664 2.525462 4.243206 16 17 18 19 20 16 H 0.000000 17 H 1.804414 0.000000 18 H 2.291127 2.926809 0.000000 19 H 2.926901 2.317875 1.804428 0.000000 20 H 4.944791 4.261993 4.293705 3.475309 0.000000 21 H 4.293757 3.475412 4.944824 4.261703 2.625343 22 H 4.421280 4.971009 3.741557 4.369904 3.193436 23 H 3.741734 4.369937 4.421539 4.970809 4.068425 21 22 23 21 H 0.000000 22 H 4.069239 0.000000 23 H 3.193112 2.421929 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): 1.2794951 0.9270203 0.6924024 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 476.5920461638 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000418 0.000000 0.000235 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) = -0.155224062429 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 -0.000672599 -0.000249245 0.001096700 2 6 -0.000659677 0.000229860 0.001098065 3 6 0.010176443 0.001799847 -0.009047960 4 6 -0.000258213 -0.000240298 -0.005978162 5 6 -0.000269138 0.000237731 -0.005981213 6 6 0.010152102 -0.001796901 -0.009050551 7 6 -0.004660808 0.000383460 0.006616878 8 6 -0.006326910 0.000194214 0.013750259 9 6 -0.006335197 -0.000178811 0.013754899 10 6 -0.004685542 -0.000380257 0.006625570 11 8 0.001204197 -0.000003391 -0.009359109 12 8 0.002378160 0.001067359 -0.002985535 13 8 0.002421564 -0.001060996 -0.002976355 14 1 0.000661103 0.000277506 -0.000716354 15 1 0.000664510 -0.000278235 -0.000716415 16 1 -0.000826784 0.000175682 0.000540731 17 1 -0.000803874 -0.000114586 -0.001886308 18 1 -0.000826746 -0.000174727 0.000541369 19 1 -0.000802777 0.000113633 -0.001887078 20 1 -0.000455747 0.000149530 0.002885847 21 1 -0.000457698 -0.000152667 0.002885333 22 1 0.000191219 0.000827247 0.000394741 23 1 0.000192413 -0.000825956 0.000394647 ------------------------------------------------------------------- Cartesian Forces: Max 0.013754899 RMS 0.004160159 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 = 0.000023293 at pt 71 Maximum DWI gradient std dev = 0.046628388 at pt 30 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26408 NET REACTION COORDINATE UP TO THIS POINT = 4.24287 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389898 0.671769 -0.669110 2 6 0 -2.389652 -0.672636 -0.669214 3 6 0 -1.178224 -1.284461 -0.025779 4 6 0 -1.027197 -0.761728 1.411425 5 6 0 -1.027264 0.761037 1.411443 6 6 0 -1.178598 1.283801 -0.025723 7 6 0 1.323263 1.141646 -0.198104 8 6 0 0.018965 0.775301 -0.867435 9 6 0 0.019407 -0.775727 -0.867246 10 6 0 1.324050 -1.141035 -0.197887 11 8 0 2.009721 0.000609 0.231868 12 8 0 1.834197 -2.210419 0.093219 13 8 0 1.832240 2.211574 0.093044 14 1 0 -1.208805 2.400673 -0.030299 15 1 0 -1.208301 -2.401332 -0.030408 16 1 0 -0.065942 1.148484 1.842588 17 1 0 -1.860487 1.157634 2.044485 18 1 0 -0.065903 -1.149102 1.842700 19 1 0 -1.860491 -1.158411 2.044319 20 1 0 -3.150421 -1.317341 -1.121992 21 1 0 -3.150873 1.316305 -1.121781 22 1 0 -0.026993 -1.198400 -1.900720 23 1 0 -0.027842 1.197693 -1.901003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344405 0.000000 3 C 2.389323 1.501964 0.000000 4 C 2.870626 2.488630 1.536754 0.000000 5 C 2.488663 2.870654 2.504488 1.522766 0.000000 6 C 1.501924 2.389221 2.568261 2.504497 1.536759 7 C 3.772293 4.159243 3.489001 3.426087 2.874105 8 C 2.419229 2.817312 2.526710 2.941108 2.507605 9 C 2.817668 2.419382 1.549579 2.507571 2.941018 10 C 4.159533 3.772681 2.512283 2.874390 3.425857 11 O 4.540799 4.540890 3.446850 3.345950 3.345583 12 O 5.170215 4.559273 3.153765 3.467556 4.330730 13 O 4.558325 5.169533 4.615113 4.330708 3.466842 14 H 2.189103 3.353780 3.685264 3.480278 2.190887 15 H 3.353813 2.189076 1.117286 2.190886 3.480272 16 H 3.454946 3.876242 3.263003 2.181473 1.122560 17 H 2.807123 3.315730 3.273424 2.186113 1.119059 18 H 3.876301 3.454930 2.178714 1.122561 2.181474 19 H 3.315498 2.807001 2.183274 1.119058 2.186111 20 H 2.177167 1.095182 2.256618 3.351864 3.904580 21 H 1.095181 2.177191 3.443334 3.904530 3.351904 22 H 3.255413 2.715730 2.201850 3.487319 3.976224 23 H 2.715412 3.254778 3.316765 3.976206 3.487378 6 7 8 9 10 6 C 0.000000 7 C 2.511819 0.000000 8 C 1.549583 1.511095 0.000000 9 C 2.526862 2.413320 1.551029 0.000000 10 C 3.488942 2.282681 2.413273 1.511153 0.000000 11 O 3.446493 1.399308 2.402442 2.402519 1.399352 12 O 4.615263 3.403272 3.623872 2.504854 1.220072 13 O 3.152779 1.220070 2.504669 3.623878 3.403364 14 H 1.117291 2.832786 2.202283 3.506923 4.357423 15 H 3.685255 4.357709 3.506821 2.202307 2.833584 16 H 2.178738 2.468676 2.736915 3.324617 3.367123 17 H 2.183266 3.894319 3.486803 3.968635 4.522542 18 H 3.263145 3.367817 3.324961 2.736877 2.469014 19 H 3.273293 4.522721 3.968616 3.486786 3.894751 20 H 3.443230 5.187874 3.806436 3.225841 4.572301 21 H 2.256606 4.571825 3.225717 3.806844 5.188163 22 H 3.317096 3.193416 2.228292 1.117530 2.174453 23 H 2.201892 2.174509 1.117527 2.228290 3.193409 11 12 13 14 15 11 O 0.000000 12 O 2.222314 0.000000 13 O 2.222417 4.421993 0.000000 14 H 4.023425 5.526055 3.049414 0.000000 15 H 4.024149 3.050988 5.526213 4.802006 0.000000 16 H 2.867127 4.237104 2.791803 2.526227 4.173044 17 H 4.427504 5.366741 4.307568 2.504908 4.170943 18 H 2.867897 2.792393 4.237734 4.173160 2.526200 19 H 4.427962 4.308623 5.366613 4.170829 2.504935 20 H 5.495179 5.207757 6.225469 4.334201 2.477584 21 H 5.495011 6.226149 5.206604 2.477664 4.334225 22 H 3.183356 2.909296 4.365749 4.224746 2.518055 23 H 3.183364 4.365700 2.909309 2.518207 4.224404 16 17 18 19 20 16 H 0.000000 17 H 1.805889 0.000000 18 H 2.297587 2.929553 0.000000 19 H 2.929652 2.316045 1.805902 0.000000 20 H 4.937919 4.220902 4.281583 3.422676 0.000000 21 H 4.281641 3.422793 4.937957 4.220604 2.633646 22 H 4.418341 4.947448 3.743947 4.350477 3.221236 23 H 3.744108 4.350524 4.418621 4.947261 4.084453 21 22 23 21 H 0.000000 22 H 4.085231 0.000000 23 H 3.220959 2.396093 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): 1.2850065 0.9296486 0.6923907 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 477.0354066506 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000526 0.000000 0.000228 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) = -0.157380389720 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 -0.001809700 -0.000327555 0.001439852 2 6 -0.001799579 0.000306857 0.001441816 3 6 0.002972712 -0.000543900 -0.004173320 4 6 -0.001745127 -0.000414952 -0.003869660 5 6 -0.001755216 0.000413190 -0.003872568 6 6 0.002956597 0.000545977 -0.004176931 7 6 -0.001781593 0.000527510 0.005131631 8 6 -0.000764542 -0.000548690 0.005961932 9 6 -0.000767187 0.000566420 0.005964244 10 6 -0.001796719 -0.000521910 0.005136973 11 8 0.002605092 -0.000002148 -0.006725205 12 8 0.002272106 0.000365471 -0.002157977 13 8 0.002313750 -0.000362469 -0.002151797 14 1 0.000249279 0.000596448 -0.000438010 15 1 0.000252700 -0.000598237 -0.000438127 16 1 -0.000817860 0.000102928 0.000140241 17 1 -0.000383192 -0.000314503 -0.000994380 18 1 -0.000818123 -0.000101822 0.000140396 19 1 -0.000382342 0.000313827 -0.000994730 20 1 0.000175287 0.000674583 0.002202365 21 1 0.000174255 -0.000677512 0.002202098 22 1 0.000324525 0.000203384 0.000114284 23 1 0.000324877 -0.000202896 0.000116872 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725205 RMS 0.002157220 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 = 0.000009639 at pt 16 Maximum DWI gradient std dev = 0.113165543 at pt 62 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25949 NET REACTION COORDINATE UP TO THIS POINT = 4.50235 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393306 0.671769 -0.664231 2 6 0 -2.393038 -0.672689 -0.664332 3 6 0 -1.176554 -1.287758 -0.032772 4 6 0 -1.032372 -0.762288 1.403490 5 6 0 -1.032460 0.761597 1.403501 6 6 0 -1.176971 1.287091 -0.032725 7 6 0 1.321198 1.142299 -0.188572 8 6 0 0.019759 0.774291 -0.857732 9 6 0 0.020196 -0.774672 -0.857548 10 6 0 1.321950 -1.141672 -0.188349 11 8 0 2.017011 0.000608 0.222202 12 8 0 1.839013 -2.210823 0.090227 13 8 0 1.837137 2.211980 0.090060 14 1 0 -1.205609 2.404379 -0.040925 15 1 0 -1.205013 -2.405044 -0.041026 16 1 0 -0.079236 1.151733 1.848142 17 1 0 -1.877011 1.153873 2.023896 18 1 0 -0.079173 -1.152323 1.848274 19 1 0 -1.876987 -1.154672 2.023728 20 1 0 -3.167796 -1.317186 -1.091206 21 1 0 -3.168295 1.316059 -1.091000 22 1 0 -0.016546 -1.190323 -1.895333 23 1 0 -0.017400 1.189683 -1.895586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344458 0.000000 3 C 2.391438 1.502336 0.000000 4 C 2.860792 2.476960 1.536149 0.000000 5 C 2.476991 2.860818 2.506691 1.523885 0.000000 6 C 1.502296 2.391336 2.574850 2.506707 1.536155 7 C 3.774280 4.161259 3.488298 3.420732 2.866939 8 C 2.422981 2.820061 2.522652 2.929365 2.494094 9 C 2.820382 2.423103 1.541338 2.494061 2.929257 10 C 4.161509 3.774605 2.507602 2.867178 3.420477 11 O 4.548309 4.548385 3.453079 3.358003 3.357654 12 O 5.176010 4.565685 3.156077 3.473869 4.336511 13 O 4.564849 5.175403 4.620129 4.336525 3.473230 14 H 2.191135 3.356631 3.692261 3.484842 2.194329 15 H 3.356666 2.191111 1.117678 2.194329 3.484831 16 H 3.449247 3.872302 3.270025 2.183955 1.121850 17 H 2.779390 3.290772 3.268346 2.184031 1.118944 18 H 3.872364 3.449233 2.181953 1.121851 2.183957 19 H 3.290531 2.779259 2.176581 1.118943 2.184031 20 H 2.176715 1.094463 2.255260 3.330384 3.886459 21 H 1.094462 2.176737 3.444814 3.886408 3.330428 22 H 3.260673 2.725990 2.196417 3.478124 3.965398 23 H 2.725693 3.260073 3.309295 3.965383 3.478158 6 7 8 9 10 6 C 0.000000 7 C 2.507209 0.000000 8 C 1.541351 1.508956 0.000000 9 C 2.522777 2.411413 1.548962 0.000000 10 C 3.488225 2.283971 2.411366 1.509000 0.000000 11 O 3.452759 1.398696 2.398720 2.398789 1.398737 12 O 4.620247 3.404305 3.622046 2.503778 1.219855 13 O 3.155208 1.219855 2.503622 3.622061 3.404395 14 H 1.117685 2.828320 2.196791 3.503689 4.357151 15 H 3.692251 4.357425 3.503604 2.196806 2.829020 16 H 2.181972 2.471742 2.733865 3.322902 3.371991 17 H 2.176578 3.888918 3.470677 3.952391 4.516293 18 H 3.270177 3.372695 3.323266 2.733855 2.472061 19 H 3.268215 4.516496 3.952386 3.470655 3.889299 20 H 3.444711 5.197584 3.819594 3.242254 4.582988 21 H 2.255251 4.582587 3.242162 3.819964 5.197837 22 H 3.309604 3.184920 2.222080 1.118532 2.169731 23 H 2.196439 2.169788 1.118513 2.222077 3.184922 11 12 13 14 15 11 O 0.000000 12 O 2.222506 0.000000 13 O 2.222607 4.422804 0.000000 14 H 4.028973 5.530553 3.051635 0.000000 15 H 4.029626 3.053038 5.530711 4.809423 0.000000 16 H 2.891888 4.251674 2.808462 2.531089 4.181745 17 H 4.442918 5.372997 4.319051 2.505599 4.169098 18 H 2.892636 2.809019 4.252304 4.181873 2.531063 19 H 4.443352 4.320016 5.372907 4.168979 2.505631 20 H 5.508525 5.221352 6.236967 4.336280 2.477667 21 H 5.508384 6.237574 5.220337 2.477748 4.336303 22 H 3.168221 2.902924 4.353572 4.215992 2.515244 23 H 3.168241 4.353523 2.902961 2.515372 4.215671 16 17 18 19 20 16 H 0.000000 17 H 1.806346 0.000000 18 H 2.304056 2.929438 0.000000 19 H 2.929546 2.308545 1.806357 0.000000 20 H 4.926919 4.180445 4.267004 3.375709 0.000000 21 H 4.267064 3.375839 4.926958 4.180133 2.633245 22 H 4.416193 4.931221 3.744323 4.338381 3.254703 23 H 3.744431 4.338406 4.416480 4.931032 4.105657 21 22 23 21 H 0.000000 22 H 4.106388 0.000000 23 H 3.254454 2.380007 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): 1.2891646 0.9292560 0.6904578 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 477.1312175869 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000595 0.000000 0.000138 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.158481821051 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 -0.001836988 -0.000350732 0.001324175 2 6 -0.001830690 0.000329381 0.001327748 3 6 0.000482752 -0.000189521 -0.002175586 4 6 -0.002584472 -0.000279961 -0.001853055 5 6 -0.002593470 0.000279197 -0.001854832 6 6 0.000475139 0.000194211 -0.002176529 7 6 0.000759975 0.000455069 0.002878709 8 6 -0.000007820 0.000302024 0.001952049 9 6 -0.000004169 -0.000288359 0.001942312 10 6 0.000753565 -0.000446300 0.002878273 11 8 0.003161969 -0.000000360 -0.003913736 12 8 0.001969379 0.000094799 -0.001116305 13 8 0.002005912 -0.000097275 -0.001114466 14 1 0.000009317 0.000323263 -0.000222348 15 1 0.000012374 -0.000326336 -0.000222423 16 1 -0.000570560 0.000029519 -0.000055808 17 1 -0.000277970 -0.000178460 -0.000150111 18 1 -0.000570580 -0.000028520 -0.000055841 19 1 -0.000277530 0.000177808 -0.000149968 20 1 0.000145263 0.000492477 0.001298742 21 1 0.000144724 -0.000495031 0.001298588 22 1 0.000316259 -0.000105948 0.000083633 23 1 0.000317621 0.000109057 0.000076780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913736 RMS 0.001250444 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 = 0.000018445 at pt 22 Maximum DWI gradient std dev = 0.171634596 at pt 42 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25471 NET REACTION COORDINATE UP TO THIS POINT = 4.75707 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399941 0.671525 -0.659203 2 6 0 -2.399655 -0.672526 -0.659295 3 6 0 -1.178388 -1.289547 -0.038363 4 6 0 -1.043583 -0.762782 1.398718 5 6 0 -1.043702 0.762092 1.398722 6 6 0 -1.178842 1.288865 -0.038336 7 6 0 1.324637 1.142542 -0.182055 8 6 0 0.022111 0.773935 -0.851042 9 6 0 0.022561 -0.774245 -0.850881 10 6 0 1.325364 -1.141883 -0.181842 11 8 0 2.028718 0.000611 0.212534 12 8 0 1.845886 -2.211262 0.088056 13 8 0 1.844126 2.212414 0.087893 14 1 0 -1.205873 2.406366 -0.050236 15 1 0 -1.205155 -2.407044 -0.050317 16 1 0 -0.095970 1.153385 1.851934 17 1 0 -1.895374 1.151384 2.010948 18 1 0 -0.095865 -1.153932 1.852076 19 1 0 -1.895302 -1.152209 2.010788 20 1 0 -3.186584 -1.316654 -1.063988 21 1 0 -3.187126 1.315400 -1.063795 22 1 0 -0.005315 -1.187966 -1.889408 23 1 0 -0.006094 1.187393 -1.889705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344051 0.000000 3 C 2.392370 1.502587 0.000000 4 C 2.851663 2.466272 1.536508 0.000000 5 C 2.466301 2.851697 2.508501 1.524874 0.000000 6 C 1.502554 2.392286 2.578412 2.508520 1.536518 7 C 3.784443 4.170442 3.492969 3.426014 2.872739 8 C 2.431794 2.827360 2.521824 2.925512 2.489485 9 C 2.827632 2.431909 1.538830 2.489476 2.925400 10 C 4.170638 3.784710 2.512203 2.872943 3.425753 11 O 4.563231 4.563299 3.465975 3.380657 3.380335 12 O 5.186126 4.577211 3.164138 3.487831 4.348379 13 O 4.576527 5.185639 4.627662 4.348439 3.487300 14 H 2.192330 3.357922 3.696033 3.488452 2.197593 15 H 3.357952 2.192314 1.117882 2.197591 3.488439 16 H 3.441843 3.866160 3.273036 2.185193 1.121030 17 H 2.759449 3.272788 3.266785 2.182751 1.118799 18 H 3.866210 3.441829 2.182660 1.121027 2.185194 19 H 3.272540 2.759314 2.175281 1.118797 2.182750 20 H 2.176123 1.094502 2.255104 3.311216 3.870151 21 H 1.094500 2.176139 3.445619 3.870089 3.311254 22 H 3.271902 2.740752 2.193806 3.474271 3.961411 23 H 2.740576 3.271444 3.307109 3.961476 3.474373 6 7 8 9 10 6 C 0.000000 7 C 2.511867 0.000000 8 C 1.538809 1.509963 0.000000 9 C 2.521909 2.411805 1.548180 0.000000 10 C 3.492876 2.284424 2.411774 1.509989 0.000000 11 O 3.465686 1.398370 2.399104 2.399151 1.398403 12 O 4.627726 3.404800 3.622080 2.504224 1.219574 13 O 3.163418 1.219577 2.504109 3.622089 3.404876 14 H 1.117890 2.831626 2.194098 3.502337 4.360567 15 H 3.696023 4.360822 3.502281 2.194134 2.832219 16 H 2.182679 2.480999 2.732033 3.321900 3.380043 17 H 2.175289 3.895871 3.465573 3.946718 4.521123 18 H 3.273187 3.380726 3.322264 2.732062 2.481303 19 H 3.266660 4.521333 3.946717 3.465574 3.896207 20 H 3.445536 5.213115 3.835574 3.261630 4.600696 21 H 2.255100 4.600365 3.261541 3.835888 5.213315 22 H 3.307314 3.180423 2.219912 1.118248 2.165320 23 H 2.193902 2.165393 1.118287 2.219910 3.180425 11 12 13 14 15 11 O 0.000000 12 O 2.222904 0.000000 13 O 2.222990 4.423677 0.000000 14 H 4.039714 5.536682 3.059280 0.000000 15 H 4.040276 3.060446 5.536842 4.813410 0.000000 16 H 2.920757 4.266488 2.827960 2.533791 4.186347 17 H 4.467334 5.385344 4.336794 2.509754 4.169847 18 H 2.921459 2.828447 4.267106 4.186481 2.533754 19 H 4.467734 4.337623 5.385308 4.169722 2.509794 20 H 5.528479 5.239588 6.252136 4.337256 2.478415 21 H 5.528356 6.252625 5.238752 2.478482 4.337273 22 H 3.157240 2.895590 4.346578 4.212257 2.511578 23 H 3.157265 4.346519 2.895666 2.511775 4.212016 16 17 18 19 20 16 H 0.000000 17 H 1.806418 0.000000 18 H 2.307317 2.928814 0.000000 19 H 2.928924 2.303593 1.806423 0.000000 20 H 4.914834 4.148935 4.252346 3.338967 0.000000 21 H 4.252408 3.339096 4.914855 4.148610 2.632054 22 H 4.414497 4.925206 3.742734 4.334150 3.289126 23 H 3.742873 4.334255 4.414837 4.925108 4.131293 21 22 23 21 H 0.000000 22 H 4.131876 0.000000 23 H 3.288994 2.375359 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): 1.2921137 0.9250273 0.6869424 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 476.8716516164 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.000964 0.000000 0.000251 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159124855071 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 -0.001436140 0.000368531 0.000731931 2 6 -0.001430546 -0.000387651 0.000736851 3 6 0.000093871 0.000368695 -0.000925231 4 6 -0.002426617 -0.000072850 -0.001155113 5 6 -0.002433341 0.000073471 -0.001155856 6 6 0.000076801 -0.000356234 -0.000920007 7 6 0.000499425 -0.000063726 0.001003383 8 6 0.000093835 0.000348872 0.001444546 9 6 0.000071808 -0.000337590 0.001473256 10 6 0.000497108 0.000075632 0.000998339 11 8 0.002676214 0.000001004 -0.002378923 12 8 0.001861346 -0.000182955 -0.000369418 13 8 0.001888267 0.000174784 -0.000371640 14 1 -0.000125873 0.000104294 -0.000041343 15 1 -0.000123061 -0.000107627 -0.000041691 16 1 -0.000208652 0.000052965 0.000029041 17 1 -0.000257113 0.000004874 0.000121256 18 1 -0.000207007 -0.000052586 0.000029586 19 1 -0.000257595 -0.000005628 0.000122779 20 1 0.000441936 0.000492755 0.000752023 21 1 0.000441541 -0.000493884 0.000751438 22 1 0.000133775 -0.000264413 -0.000431658 23 1 0.000130019 0.000259267 -0.000403550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676214 RMS 0.000868051 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= -0.0021632193 Current lowest Hessian eigenvalue = 0.0001279904 Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007367 at pt 18 Maximum DWI gradient std dev = 0.212427641 at pt 59 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26086 NET REACTION COORDINATE UP TO THIS POINT = 5.01793 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406480 0.671248 -0.656497 2 6 0 -2.406131 -0.672349 -0.656591 3 6 0 -1.181286 -1.289864 -0.042002 4 6 0 -1.058476 -0.762995 1.396794 5 6 0 -1.058659 0.762331 1.396807 6 6 0 -1.181953 1.289216 -0.041911 7 6 0 1.329322 1.142735 -0.178303 8 6 0 0.022200 0.774610 -0.842815 9 6 0 0.022571 -0.774871 -0.842638 10 6 0 1.330008 -1.142055 -0.178095 11 8 0 2.042371 0.000602 0.201280 12 8 0 1.855284 -2.210866 0.086303 13 8 0 1.853679 2.211994 0.086133 14 1 0 -1.211043 2.407486 -0.054569 15 1 0 -1.210016 -2.408136 -0.054696 16 1 0 -0.114257 1.154097 1.856676 17 1 0 -1.915384 1.150276 2.003600 18 1 0 -0.114079 -1.154539 1.856880 19 1 0 -1.915276 -1.151151 2.003373 20 1 0 -3.194398 -1.314807 -1.051832 21 1 0 -3.195042 1.313384 -1.051657 22 1 0 0.003809 -1.186167 -1.885494 23 1 0 0.002791 1.185814 -1.885457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343598 0.000000 3 C 2.392627 1.503093 0.000000 4 C 2.844323 2.457800 1.537143 0.000000 5 C 2.457839 2.844368 2.509325 1.525326 0.000000 6 C 1.503019 2.392526 2.579080 2.509321 1.537114 7 C 3.795680 4.180538 3.498466 3.437196 2.885850 8 C 2.438008 2.832872 2.520264 2.923686 2.486828 9 C 2.833054 2.437974 1.534766 2.486737 2.923553 10 C 4.180703 3.795829 2.519319 2.885969 3.436966 11 O 4.580155 4.580172 3.480870 3.409925 3.409678 12 O 5.198169 4.591142 3.175763 3.507665 4.364445 13 O 4.590681 5.197793 4.635778 4.364521 3.507292 14 H 2.192238 3.357983 3.697491 3.490227 2.199147 15 H 3.358020 2.192242 1.118714 2.199154 3.490220 16 H 3.435617 3.860713 3.273602 2.185928 1.121095 17 H 2.747137 3.261811 3.267670 2.182455 1.119231 18 H 3.860786 3.435629 2.182429 1.121103 2.185930 19 H 3.261492 2.746924 2.177508 1.119245 2.182460 20 H 2.172906 1.091023 2.252331 3.295820 3.856386 21 H 1.091019 2.172924 3.442603 3.856317 3.295872 22 H 3.281755 2.753548 2.194007 3.475765 3.962194 23 H 2.753126 3.281126 3.305956 3.961984 3.475524 6 7 8 9 10 6 C 0.000000 7 C 2.519239 0.000000 8 C 1.535009 1.511840 0.000000 9 C 2.520416 2.413743 1.549481 0.000000 10 C 3.498511 2.284790 2.413674 1.511898 0.000000 11 O 3.480795 1.398924 2.402147 2.402232 1.398946 12 O 4.635928 3.404892 3.624434 2.506761 1.219909 13 O 3.175370 1.219915 2.506658 3.624491 3.404951 14 H 1.118720 2.840486 2.192831 3.502892 4.367087 15 H 3.697481 4.367173 3.502765 2.192641 2.840759 16 H 2.182399 2.495033 2.729447 3.320532 3.390945 17 H 2.177463 3.910099 3.463732 3.944988 4.532896 18 H 3.273790 3.391584 3.320924 2.729509 2.495328 19 H 3.267467 4.533105 3.945016 3.463613 3.910339 20 H 3.442500 5.221743 3.841334 3.268666 4.611237 21 H 2.252266 4.611046 3.268722 3.841553 5.221913 22 H 3.306411 3.177305 2.220847 1.121189 2.162398 23 H 2.193848 2.162387 1.120967 2.220844 3.177353 11 12 13 14 15 11 O 0.000000 12 O 2.222344 0.000000 13 O 2.222412 4.422860 0.000000 14 H 4.055028 5.545393 3.074173 0.000000 15 H 4.055313 3.074876 5.545418 4.815622 0.000000 16 H 2.953291 4.282089 2.850744 2.535110 4.188500 17 H 4.498214 5.402892 4.360019 2.512516 4.170902 18 H 2.953919 2.851168 4.282658 4.188674 2.535095 19 H 4.498560 4.360651 5.402923 4.170728 2.512578 20 H 5.542954 5.253338 6.262297 4.334016 2.475362 21 H 5.542901 6.262675 5.252776 2.475378 4.334049 22 H 3.149410 2.892396 4.342445 4.212184 2.513643 23 H 3.149458 4.342465 2.892404 2.513568 4.211777 16 17 18 19 20 16 H 0.000000 17 H 1.807114 0.000000 18 H 2.308636 2.928890 0.000000 19 H 2.929054 2.301427 1.807148 0.000000 20 H 4.903282 4.128944 4.239653 3.316204 0.000000 21 H 4.239695 3.316434 4.903322 4.128553 2.628191 22 H 4.415270 4.926187 3.744364 4.336750 3.307577 23 H 3.744097 4.336522 4.415427 4.925787 4.143676 21 22 23 21 H 0.000000 22 H 4.144357 0.000000 23 H 3.307209 2.371982 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): 1.2945291 0.9191331 0.6830334 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 476.4768486462 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.001201 0.000002 0.000259 Rot= 1.000000 -0.000001 0.000202 -0.000001 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) = -0.159494341283 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 0.000849284 -0.000169308 0.000409439 2 6 0.000857162 0.000144059 0.000415170 3 6 -0.001240824 -0.000408590 0.001180720 4 6 -0.001637711 -0.000181626 -0.000449481 5 6 -0.001645451 0.000175460 -0.000449375 6 6 -0.001117147 0.000387975 0.001132092 7 6 0.000376502 -0.000100615 0.000430182 8 6 0.001935197 -0.000319587 -0.000529642 9 6 0.002087294 0.000351715 -0.000708097 10 6 0.000367545 0.000111406 0.000420630 11 8 0.000559391 0.000000574 -0.002274955 12 8 0.001010139 0.000469442 -0.000327770 13 8 0.001026859 -0.000482994 -0.000331718 14 1 0.000020137 -0.000371023 -0.000046618 15 1 0.000016295 0.000361066 -0.000043233 16 1 -0.000268986 -0.000047306 0.000033643 17 1 0.000004757 0.000042242 -0.000160208 18 1 -0.000274855 0.000048701 0.000030225 19 1 0.000013873 -0.000041126 -0.000167601 20 1 -0.001285580 -0.000943805 -0.000213965 21 1 -0.001292143 0.000941588 -0.000215787 22 1 -0.000190027 0.000247368 0.000995095 23 1 -0.000171712 -0.000215617 0.000871255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274955 RMS 0.000752659 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 = 0.000023761 at pt -1 Maximum DWI gradient std dev = 0.558914796 at pt 59 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25810 NET REACTION COORDINATE UP TO THIS POINT = 5.27603 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406281 0.672718 -0.651799 2 6 0 -2.406116 -0.673972 -0.651799 3 6 0 -1.185390 -1.289713 -0.039821 4 6 0 -1.070723 -0.763112 1.396819 5 6 0 -1.070867 0.762365 1.396751 6 6 0 -1.185084 1.288749 -0.040304 7 6 0 1.331298 1.142922 -0.176463 8 6 0 0.032670 0.771427 -0.848514 9 6 0 0.033706 -0.771317 -0.848815 10 6 0 1.332090 -1.142126 -0.176465 11 8 0 2.044435 0.000655 0.194246 12 8 0 1.858826 -2.209615 0.085766 13 8 0 1.857321 2.210793 0.085610 14 1 0 -1.203171 2.404083 -0.062736 15 1 0 -1.202821 -2.405027 -0.062386 16 1 0 -0.137411 1.156225 1.875962 17 1 0 -1.945112 1.151701 1.983294 18 1 0 -0.137142 -1.156759 1.875752 19 1 0 -1.944570 -1.152574 1.983589 20 1 0 -3.236110 -1.327123 -0.992963 21 1 0 -3.236704 1.325529 -0.992772 22 1 0 0.005095 -1.183692 -1.876558 23 1 0 0.005386 1.183156 -1.877880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346691 0.000000 3 C 2.390864 1.497940 0.000000 4 C 2.835871 2.447050 1.534402 0.000000 5 C 2.447024 2.835932 2.507564 1.525478 0.000000 6 C 1.498247 2.391050 2.578462 2.507695 1.534683 7 C 3.796912 4.182740 3.502870 3.446431 2.896589 8 C 2.448862 2.841751 2.527044 2.934928 2.501817 9 C 2.842111 2.449698 1.552225 2.502539 2.935103 10 C 4.182706 3.797274 2.525502 2.896961 3.446201 11 O 4.579993 4.580209 3.485915 3.425453 3.425102 12 O 5.200287 4.592595 3.182647 3.520438 4.374294 13 O 4.592140 5.200244 4.639759 4.374566 3.520131 14 H 2.189085 3.356858 3.693909 3.489838 2.200646 15 H 3.356821 2.189036 1.115679 2.200594 3.489823 16 H 3.430908 3.858266 3.278886 2.187351 1.120763 17 H 2.717686 3.238722 3.260471 2.185182 1.122461 18 H 3.858043 3.430720 2.187674 1.120673 2.187309 19 H 3.238849 2.717969 2.165490 1.122314 2.185114 20 H 2.191888 1.109905 2.261710 3.273846 3.842521 21 H 1.109967 2.191836 3.457672 3.842401 3.273809 22 H 3.280401 2.752051 2.191369 3.471206 3.957194 23 H 2.753173 3.281393 3.303254 3.958487 3.472548 6 7 8 9 10 6 C 0.000000 7 C 2.524279 0.000000 8 C 1.550403 1.508673 0.000000 9 C 2.526462 2.408342 1.542744 0.000000 10 C 3.501979 2.285048 2.408698 1.508428 0.000000 11 O 3.484822 1.396697 2.393457 2.393104 1.396714 12 O 4.638947 3.403903 3.618610 2.504637 1.218913 13 O 3.181548 1.218906 2.504738 3.618246 3.403912 14 H 1.115706 2.833195 2.193243 3.497277 4.360743 15 H 3.693885 4.361504 3.497756 2.194648 2.834380 16 H 2.187979 2.523832 2.756767 3.342022 3.413841 17 H 2.165957 3.924218 3.474962 3.954056 4.546015 18 H 3.278713 3.414152 3.341910 2.756995 2.523976 19 H 3.260831 4.546035 3.953740 3.475838 3.924595 20 H 3.457897 5.256330 3.887120 3.319849 4.644281 21 H 2.262233 4.643959 3.319134 3.887553 5.256383 22 H 3.301715 3.172108 2.209101 1.107758 2.157072 23 H 2.192043 2.157424 1.108990 2.209014 3.172049 11 12 13 14 15 11 O 0.000000 12 O 2.220701 0.000000 13 O 2.220704 4.420409 0.000000 14 H 4.048388 5.539322 3.070175 0.000000 15 H 4.049425 3.071452 5.540052 4.809110 0.000000 16 H 2.987299 4.303329 2.880352 2.539988 4.192232 17 H 4.521292 5.419317 4.379654 2.511011 4.169667 18 H 2.987699 2.880355 4.303824 4.192105 2.539729 19 H 4.521486 4.380056 5.419311 4.169763 2.510945 20 H 5.572846 5.282123 6.294697 4.349719 2.482361 21 H 5.572677 6.294832 5.281638 2.482641 4.349638 22 H 3.138441 2.887828 4.336286 4.197855 2.498388 23 H 3.138429 4.336132 2.888078 2.499203 4.198910 16 17 18 19 20 16 H 0.000000 17 H 1.810890 0.000000 18 H 2.312984 2.934162 0.000000 19 H 2.933932 2.304275 1.810647 0.000000 20 H 4.898947 4.082812 4.226364 3.249370 0.000000 21 H 4.226573 3.248907 4.898721 4.082809 2.652651 22 H 4.424582 4.914858 3.755102 4.324685 3.362547 23 H 3.756653 4.325979 4.425525 4.916188 4.194267 21 22 23 21 H 0.000000 22 H 4.193630 0.000000 23 H 3.363753 2.366849 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): 1.2960251 0.9158473 0.6812069 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 476.2326435992 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_EXO_TS_IRC.chk" B after Tr= -0.002631 -0.000007 0.001575 Rot= 1.000000 0.000006 -0.000190 0.000001 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) = -0.158500133094 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 -0.011484580 0.001291580 -0.001508438 2 6 -0.011512003 -0.001230542 -0.001504928 3 6 0.008846671 0.002224166 -0.005551324 4 6 -0.002931006 -0.000527232 0.000977979 5 6 -0.002943570 0.000590704 0.000974709 6 6 0.007955201 -0.002034007 -0.005129171 7 6 0.000467759 -0.000285095 -0.001675903 8 6 -0.007995506 0.002276680 0.010397814 9 6 -0.009042491 -0.002450295 0.011529589 10 6 0.000498940 0.000310729 -0.001678511 11 8 0.004558105 0.000012500 0.001444527 12 8 0.001685683 -0.001626830 0.000778154 13 8 0.001702783 0.001637079 0.000775211 14 1 -0.000370689 0.001349503 0.000520590 15 1 -0.000342199 -0.001311979 0.000500379 16 1 -0.000301217 -0.000056531 -0.000710961 17 1 0.001712191 -0.000882481 0.000140806 18 1 -0.000238678 0.000041876 -0.000680844 19 1 0.001626822 0.000862301 0.000215769 20 1 0.008969360 0.006841315 0.001378244 21 1 0.009036047 -0.006839575 0.001390901 22 1 0.000089810 -0.002868268 -0.006655651 23 1 0.000012569 0.002674405 -0.005928944 ------------------------------------------------------------------- Cartesian Forces: Max 0.011529589 RMS 0.004350562 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 = 0.000157152 at pt 19 Maximum DWI gradient std dev = 2.382009895 at pt 19 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06905 NET REACTION COORDINATE UP TO THIS POINT = 5.34508 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000583 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10923 -5.34508 2 -0.10915 -5.27603 3 -0.10872 -5.01793 4 -0.10807 -4.75707 5 -0.10696 -4.50235 6 -0.10480 -4.24287 7 -0.10100 -3.97878 8 -0.09550 -3.71376 9 -0.08857 -3.44855 10 -0.08059 -3.18328 11 -0.07195 -2.91799 12 -0.06297 -2.65270 13 -0.05394 -2.38742 14 -0.04505 -2.12213 15 -0.03649 -1.85685 16 -0.02839 -1.59157 17 -0.02087 -1.32631 18 -0.01409 -1.06105 19 -0.00828 -0.79581 20 -0.00377 -0.53057 21 -0.00093 -0.26533 22 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 21 Total number of gradient calculations: 22 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 -2.406281 0.672718 -0.651799 2 6 0 -2.406116 -0.673972 -0.651799 3 6 0 -1.185390 -1.289713 -0.039821 4 6 0 -1.070723 -0.763112 1.396819 5 6 0 -1.070867 0.762365 1.396751 6 6 0 -1.185084 1.288749 -0.040304 7 6 0 1.331298 1.142922 -0.176463 8 6 0 0.032670 0.771427 -0.848514 9 6 0 0.033706 -0.771317 -0.848815 10 6 0 1.332090 -1.142126 -0.176465 11 8 0 2.044435 0.000655 0.194246 12 8 0 1.858826 -2.209615 0.085766 13 8 0 1.857321 2.210793 0.085610 14 1 0 -1.203171 2.404083 -0.062736 15 1 0 -1.202821 -2.405027 -0.062386 16 1 0 -0.137411 1.156225 1.875962 17 1 0 -1.945112 1.151701 1.983294 18 1 0 -0.137142 -1.156759 1.875752 19 1 0 -1.944570 -1.152574 1.983589 20 1 0 -3.236110 -1.327123 -0.992963 21 1 0 -3.236704 1.325529 -0.992772 22 1 0 0.005095 -1.183692 -1.876558 23 1 0 0.005386 1.183156 -1.877880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346691 0.000000 3 C 2.390864 1.497940 0.000000 4 C 2.835871 2.447050 1.534402 0.000000 5 C 2.447024 2.835932 2.507564 1.525478 0.000000 6 C 1.498247 2.391050 2.578462 2.507695 1.534683 7 C 3.796912 4.182740 3.502870 3.446431 2.896589 8 C 2.448862 2.841751 2.527044 2.934928 2.501817 9 C 2.842111 2.449698 1.552225 2.502539 2.935103 10 C 4.182706 3.797274 2.525502 2.896961 3.446201 11 O 4.579993 4.580209 3.485915 3.425453 3.425102 12 O 5.200287 4.592595 3.182647 3.520438 4.374294 13 O 4.592140 5.200244 4.639759 4.374566 3.520131 14 H 2.189085 3.356858 3.693909 3.489838 2.200646 15 H 3.356821 2.189036 1.115679 2.200594 3.489823 16 H 3.430908 3.858266 3.278886 2.187351 1.120763 17 H 2.717686 3.238722 3.260471 2.185182 1.122461 18 H 3.858043 3.430720 2.187674 1.120673 2.187309 19 H 3.238849 2.717969 2.165490 1.122314 2.185114 20 H 2.191888 1.109905 2.261710 3.273846 3.842521 21 H 1.109967 2.191836 3.457672 3.842401 3.273809 22 H 3.280401 2.752051 2.191369 3.471206 3.957194 23 H 2.753173 3.281393 3.303254 3.958487 3.472548 6 7 8 9 10 6 C 0.000000 7 C 2.524279 0.000000 8 C 1.550403 1.508673 0.000000 9 C 2.526462 2.408342 1.542744 0.000000 10 C 3.501979 2.285048 2.408698 1.508428 0.000000 11 O 3.484822 1.396697 2.393457 2.393104 1.396714 12 O 4.638947 3.403903 3.618610 2.504637 1.218913 13 O 3.181548 1.218906 2.504738 3.618246 3.403912 14 H 1.115706 2.833195 2.193243 3.497277 4.360743 15 H 3.693885 4.361504 3.497756 2.194648 2.834380 16 H 2.187979 2.523832 2.756767 3.342022 3.413841 17 H 2.165957 3.924218 3.474962 3.954056 4.546015 18 H 3.278713 3.414152 3.341910 2.756995 2.523976 19 H 3.260831 4.546035 3.953740 3.475838 3.924595 20 H 3.457897 5.256330 3.887120 3.319849 4.644281 21 H 2.262233 4.643959 3.319134 3.887553 5.256383 22 H 3.301715 3.172108 2.209101 1.107758 2.157072 23 H 2.192043 2.157424 1.108990 2.209014 3.172049 11 12 13 14 15 11 O 0.000000 12 O 2.220701 0.000000 13 O 2.220704 4.420409 0.000000 14 H 4.048388 5.539322 3.070175 0.000000 15 H 4.049425 3.071452 5.540052 4.809110 0.000000 16 H 2.987299 4.303329 2.880352 2.539988 4.192232 17 H 4.521292 5.419317 4.379654 2.511011 4.169667 18 H 2.987699 2.880355 4.303824 4.192105 2.539729 19 H 4.521486 4.380056 5.419311 4.169763 2.510945 20 H 5.572846 5.282123 6.294697 4.349719 2.482361 21 H 5.572677 6.294832 5.281638 2.482641 4.349638 22 H 3.138441 2.887828 4.336286 4.197855 2.498388 23 H 3.138429 4.336132 2.888078 2.499203 4.198910 16 17 18 19 20 16 H 0.000000 17 H 1.810890 0.000000 18 H 2.312984 2.934162 0.000000 19 H 2.933932 2.304275 1.810647 0.000000 20 H 4.898947 4.082812 4.226364 3.249370 0.000000 21 H 4.226573 3.248907 4.898721 4.082809 2.652651 22 H 4.424582 4.914858 3.755102 4.324685 3.362547 23 H 3.756653 4.325979 4.425525 4.916188 4.194267 21 22 23 21 H 0.000000 22 H 4.193630 0.000000 23 H 3.363753 2.366849 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): 1.2960251 0.9158473 0.6812069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59525 -1.48110 -1.45502 -1.37507 -1.21715 Alpha occ. eigenvalues -- -1.20944 -1.17672 -0.97555 -0.89862 -0.87263 Alpha occ. eigenvalues -- -0.84045 -0.79681 -0.69200 -0.67871 -0.66698 Alpha occ. eigenvalues -- -0.65981 -0.63064 -0.59793 -0.58544 -0.56807 Alpha occ. eigenvalues -- -0.55338 -0.54987 -0.53073 -0.51697 -0.51235 Alpha occ. eigenvalues -- -0.50704 -0.48694 -0.46016 -0.44799 -0.44258 Alpha occ. eigenvalues -- -0.43064 -0.43010 -0.41790 -0.38635 Alpha virt. eigenvalues -- 0.00603 0.02011 0.03540 0.05579 0.08023 Alpha virt. eigenvalues -- 0.09066 0.09183 0.10236 0.11299 0.11983 Alpha virt. eigenvalues -- 0.12424 0.12524 0.12895 0.13235 0.13352 Alpha virt. eigenvalues -- 0.13542 0.14594 0.15017 0.15707 0.15872 Alpha virt. eigenvalues -- 0.16055 0.16529 0.16573 0.17926 0.18886 Alpha virt. eigenvalues -- 0.19329 0.22030 0.22406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165042 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165178 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066556 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165889 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165849 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066662 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.693196 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.139000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.139425 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.693044 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.250395 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.255416 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.255432 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877609 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.877627 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900129 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902038 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900130 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 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 H 0.902062 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.852961 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.852945 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856725 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856690 Mulliken charges: 1 1 C -0.165042 2 C -0.165178 3 C -0.066556 4 C -0.165889 5 C -0.165849 6 C -0.066662 7 C 0.306804 8 C -0.139000 9 C -0.139425 10 C 0.306956 11 O -0.250395 12 O -0.255416 13 O -0.255432 14 H 0.122391 15 H 0.122373 16 H 0.099871 17 H 0.097962 18 H 0.099870 19 H 0.097938 20 H 0.147039 21 H 0.147055 22 H 0.143275 23 H 0.143310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017987 2 C -0.018139 3 C 0.055817 4 C 0.031919 5 C 0.031984 6 C 0.055729 7 C 0.306804 8 C 0.004310 9 C 0.003850 10 C 0.306956 11 O -0.250395 12 O -0.255416 13 O -0.255432 APT charges: 1 1 C -0.165042 2 C -0.165178 3 C -0.066556 4 C -0.165889 5 C -0.165849 6 C -0.066662 7 C 0.306804 8 C -0.139000 9 C -0.139425 10 C 0.306956 11 O -0.250395 12 O -0.255416 13 O -0.255432 14 H 0.122391 15 H 0.122373 16 H 0.099871 17 H 0.097962 18 H 0.099870 19 H 0.097938 20 H 0.147039 21 H 0.147055 22 H 0.143275 23 H 0.143310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017987 2 C -0.018139 3 C 0.055817 4 C 0.031919 5 C 0.031984 6 C 0.055729 7 C 0.306804 8 C 0.004310 9 C 0.003850 10 C 0.306956 11 O -0.250395 12 O -0.255416 13 O -0.255432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9517 Y= -0.0016 Z= -1.6629 Tot= 5.2235 N-N= 4.762326435992D+02 E-N=-8.540723600026D+02 KE=-4.741718356064D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.289 -0.005 94.600 8.910 -0.005 39.441 This type of calculation cannot be archived. LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 16:12:19 2013.