Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk Default route: MaxDisk=10GB --------------------------------------------------- # irc=(maxpoints=23,calcall) ram1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=23,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=23,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=23,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40171 -0.76081 -0.51645 H -3.37654 -1.1293 -0.08978 C -2.40172 0.76217 -0.51515 H -3.37602 1.1299 -0.0866 C -1.30386 -1.35727 0.29633 H -1.15413 -2.4443 0.19072 C -1.30302 1.35725 0.29752 H -1.15255 2.44427 0.19292 C -0.84584 0.69795 1.43633 C -0.84637 -0.69927 1.43575 C 0.2773 -0.70411 -1.02636 C 0.27733 0.70438 -1.02608 H -0.34846 1.25321 2.24608 H -0.34957 -1.25562 2.24511 C 1.46707 1.13954 -0.24324 C 1.46683 -1.13963 -0.24329 O 2.15481 -0.00013 0.21856 O 1.94989 2.21937 0.05774 O 1.94915 -2.21963 0.05796 H -2.35316 1.14591 -1.56882 H -2.35186 -1.14275 -1.57073 H -0.14236 1.34926 -1.80228 H -0.14213 -1.3487 -1.80293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 23 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401705 -0.760814 -0.516451 2 1 0 -3.376539 -1.129297 -0.089784 3 6 0 -2.401715 0.762171 -0.515145 4 1 0 -3.376021 1.129900 -0.086600 5 6 0 -1.303863 -1.357270 0.296329 6 1 0 -1.154132 -2.444302 0.190724 7 6 0 -1.303024 1.357245 0.297517 8 1 0 -1.152548 2.444269 0.192916 9 6 0 -0.845835 0.697952 1.436329 10 6 0 -0.846370 -0.699267 1.435749 11 6 0 0.277301 -0.704107 -1.026359 12 6 0 0.277328 0.704383 -1.026079 13 1 0 -0.348464 1.253212 2.246082 14 1 0 -0.349573 -1.255619 2.245112 15 6 0 1.467067 1.139540 -0.243240 16 6 0 1.466832 -1.139627 -0.243285 17 8 0 2.154806 -0.000126 0.218564 18 8 0 1.949886 2.219369 0.057742 19 8 0 1.949145 -2.219633 0.057959 20 1 0 -2.353161 1.145914 -1.568815 21 1 0 -2.351862 -1.142746 -1.570733 22 1 0 -0.142364 1.349260 -1.802284 23 1 0 -0.142127 -1.348701 -1.802933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126111 0.000000 3 C 1.522986 2.169992 0.000000 4 H 2.169991 2.259199 1.126121 0.000000 5 C 1.490513 2.120623 2.521071 3.259829 0.000000 6 H 2.211485 2.597502 3.512290 4.217656 1.102366 7 C 2.521075 3.260730 1.490522 2.120507 2.714515 8 H 3.512286 4.218581 2.211611 2.597985 3.805954 9 C 2.891726 3.474525 2.496625 2.984583 2.394437 10 C 2.496786 2.985621 2.891520 3.473116 1.393035 11 C 2.727690 3.795854 3.096520 4.194459 2.162453 12 C 3.095762 4.194017 2.727941 3.796135 2.915363 13 H 3.987943 4.505758 3.475822 3.823966 3.395429 14 H 3.475961 3.824947 3.987704 4.504106 2.172270 15 C 4.318957 5.350859 3.896641 4.845630 3.768720 16 C 3.896626 4.845814 4.319305 5.350563 2.831131 17 O 4.677680 5.653838 4.677746 5.653329 3.716218 18 O 5.305425 6.293340 4.624722 5.438112 4.841090 19 O 4.624716 5.438159 5.305618 6.292667 3.373804 20 H 2.178403 2.900245 1.122424 1.800961 3.293284 21 H 1.122438 1.800931 2.178408 2.901116 2.151800 22 H 3.348194 4.419931 2.665721 3.667183 3.616429 23 H 2.665772 3.666666 3.349614 4.421237 2.399293 6 7 8 9 10 6 H 0.000000 7 C 3.805960 0.000000 8 H 4.888572 1.102364 0.000000 9 C 3.394162 1.393048 2.165588 0.000000 10 C 2.165630 2.394441 3.394142 1.397219 0.000000 11 C 2.560971 2.915347 3.666520 3.048284 2.706406 12 C 3.666593 2.162325 2.560800 2.706472 3.048529 13 H 4.306415 2.172306 2.506124 1.100632 2.171802 14 H 2.506151 3.395475 4.306443 2.171830 1.100638 15 C 4.461270 2.830763 2.958874 2.892312 3.398854 16 C 2.959729 3.768148 4.460463 3.397974 2.892054 17 O 4.113860 3.715545 4.112702 3.312720 3.313215 18 O 5.603788 3.373748 3.113511 3.468612 4.270408 19 O 3.114230 4.840253 5.602740 4.268972 3.467668 20 H 4.174123 2.151893 2.496176 3.391695 3.834386 21 H 2.496264 3.292472 4.173187 3.833889 3.391477 22 H 4.403052 2.399241 2.490048 3.377527 3.895760 23 H 2.489812 3.616865 4.403520 3.895743 3.377393 11 12 13 14 15 11 C 0.000000 12 C 1.408490 0.000000 13 H 3.864136 3.376369 0.000000 14 H 3.376338 3.864622 2.508831 0.000000 15 C 2.329775 1.489187 3.083147 3.902418 0.000000 16 C 1.489250 2.329820 3.901016 3.083002 2.279167 17 O 2.360180 2.360168 3.456595 3.457611 1.408931 18 O 3.538294 2.503458 3.317334 4.706128 1.220547 19 O 2.503523 3.538358 4.703992 3.316182 3.406929 20 H 3.261314 2.721945 4.310889 4.932318 4.043678 21 H 2.720523 3.259014 4.931764 4.310751 4.642767 22 H 2.234837 1.092933 4.054747 4.817649 2.250526 23 H 1.092927 2.234860 4.817369 4.054426 3.348655 16 17 18 19 20 16 C 0.000000 17 O 1.408927 0.000000 18 O 3.406877 2.234729 0.000000 19 O 1.220568 2.234793 4.439002 0.000000 20 H 4.644682 4.982961 4.723792 5.699398 0.000000 21 H 4.042840 4.981689 5.697437 4.723450 2.288661 22 H 3.348813 3.343899 2.931603 4.535627 2.232371 23 H 2.250547 3.343801 4.535389 2.931699 3.341644 21 22 23 21 H 0.000000 22 H 3.338501 0.000000 23 H 2.231426 2.697961 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): 1.2578323 0.8581094 0.6509704 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6252462714 Hartrees. Integral buffers will 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) = -0.515047642141E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.11D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55279 -1.45887 -1.44116 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83220 -0.81049 -0.68081 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140033 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.900616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140033 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083414 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861283 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861270 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150370 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150342 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206900 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206873 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678888 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678897 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258650 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265264 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265271 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909889 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909908 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826727 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826726 Mulliken charges: 1 1 C -0.140033 2 H 0.099384 3 C -0.140033 4 H 0.099377 5 C -0.083414 6 H 0.138717 7 C -0.083448 8 H 0.138730 9 C -0.150370 10 C -0.150342 11 C -0.206900 12 C -0.206873 13 H 0.152710 14 H 0.152714 15 C 0.321112 16 C 0.321103 17 O -0.258650 18 O -0.265264 19 O -0.265271 20 H 0.090111 21 H 0.090092 22 H 0.173273 23 H 0.173274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049443 3 C 0.049455 5 C 0.055303 7 C 0.055282 9 C 0.002340 10 C 0.002372 11 C -0.033626 12 C -0.033600 15 C 0.321112 16 C 0.321103 17 O -0.258650 18 O -0.265264 19 O -0.265271 APT charges: 1 1 C -0.140033 2 H 0.099384 3 C -0.140033 4 H 0.099377 5 C -0.083414 6 H 0.138717 7 C -0.083448 8 H 0.138730 9 C -0.150370 10 C -0.150342 11 C -0.206900 12 C -0.206873 13 H 0.152710 14 H 0.152714 15 C 0.321112 16 C 0.321103 17 O -0.258650 18 O -0.265264 19 O -0.265271 20 H 0.090111 21 H 0.090092 22 H 0.173273 23 H 0.173274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049443 3 C 0.049455 5 C 0.055303 7 C 0.055282 9 C 0.002340 10 C 0.002372 11 C -0.033626 12 C -0.033600 15 C 0.321112 16 C 0.321103 17 O -0.258650 18 O -0.265264 19 O -0.265271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0005 Z= -1.9278 Tot= 6.1663 N-N= 4.686252462714D+02 E-N=-8.394534398422D+02 KE=-4.711723951201D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.324 0.017 116.027 -0.815 0.001 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006915 0.000015330 -0.000011790 2 1 0.000001172 0.000002861 0.000003863 3 6 -0.000003433 -0.000005100 -0.000009097 4 1 -0.000002152 -0.000002419 -0.000004772 5 6 -0.000000437 -0.000012018 -0.000005824 6 1 0.000000356 -0.000001239 -0.000006045 7 6 -0.000005486 0.000007311 0.000013550 8 1 -0.000006860 0.000000819 -0.000018267 9 6 0.000013951 0.000014368 0.000018527 10 6 0.000007863 -0.000019769 0.000013446 11 6 0.000004389 -0.000009145 0.000011736 12 6 -0.000023356 -0.000012567 -0.000017969 13 1 -0.000000401 -0.000002074 0.000003161 14 1 0.000001098 0.000006504 0.000001251 15 6 0.000003958 0.000005755 -0.000001478 16 6 -0.000015770 -0.000025759 -0.000009807 17 8 0.000021502 -0.000014754 0.000010806 18 8 0.000010622 0.000061722 0.000014652 19 8 0.000000080 -0.000008611 -0.000005083 20 1 0.000003261 0.000002205 0.000001150 21 1 -0.000006500 -0.000001405 0.000000599 22 1 0.000003067 -0.000003794 -0.000002366 23 1 -0.000000009 0.000001778 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061722 RMS 0.000012252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484293 -0.760867 -0.527881 2 1 0 -3.456167 -1.130587 -0.096861 3 6 0 -2.484300 0.762245 -0.526574 4 1 0 -3.455639 1.131207 -0.093675 5 6 0 -1.373278 -1.353310 0.271631 6 1 0 -1.232910 -2.443027 0.177861 7 6 0 -1.372443 1.353308 0.272810 8 1 0 -1.231335 2.443016 0.180057 9 6 0 -0.926740 0.693202 1.428007 10 6 0 -0.927271 -0.694499 1.427432 11 6 0 0.183205 -0.710499 -1.025520 12 6 0 0.183234 0.710796 -1.025231 13 1 0 -0.441871 1.255935 2.240159 14 1 0 -0.442972 -1.258314 2.239180 15 6 0 1.383865 1.139558 -0.254921 16 6 0 1.383628 -1.139625 -0.254964 17 8 0 2.071985 -0.000116 0.205748 18 8 0 1.868159 2.219132 0.046187 19 8 0 1.867418 -2.219376 0.046405 20 1 0 -2.439386 1.145285 -1.580888 21 1 0 -2.438091 -1.142092 -1.582812 22 1 0 -0.209445 1.343057 -1.827384 23 1 0 -0.209198 -1.342462 -1.828035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125616 0.000000 3 C 1.523113 2.170713 0.000000 4 H 2.170712 2.261797 1.125625 0.000000 5 C 1.491497 2.126927 2.519340 3.262284 0.000000 6 H 2.212169 2.596313 3.512261 4.217749 1.102715 7 C 2.519336 3.263174 1.491508 2.126816 2.706619 8 H 3.512257 4.218673 2.212293 2.596786 3.800082 9 C 2.892367 3.471229 2.500229 2.983738 2.392658 10 C 2.500394 2.984788 2.892158 3.469814 1.403150 11 C 2.713988 3.779407 3.087638 4.183468 2.125664 12 C 3.086883 4.183038 2.714230 3.779674 2.892251 13 H 3.987609 4.499237 3.474198 3.813808 3.398644 14 H 3.474345 3.814807 3.987364 4.497576 2.178472 15 C 4.318423 5.348314 3.896006 4.842197 3.754130 16 C 3.895992 4.842386 4.318767 5.348008 2.814871 17 O 4.677245 5.650664 4.677309 5.650148 3.702069 18 O 5.306015 6.292022 4.625416 5.435620 4.829088 19 O 4.625413 5.435674 5.306206 6.291340 3.361980 20 H 2.178131 2.900996 1.122638 1.801324 3.288068 21 H 1.122652 1.801295 2.178136 2.901865 2.148814 22 H 3.360080 4.433377 2.684104 3.686244 3.609815 23 H 2.684159 3.685738 3.361500 4.434683 2.400791 6 7 8 9 10 6 H 0.000000 7 C 3.800085 0.000000 8 H 4.886044 1.102714 0.000000 9 C 3.390065 1.403165 2.170716 0.000000 10 C 2.170759 2.392665 3.390044 1.387701 0.000000 11 C 2.540700 2.892231 3.660465 3.036800 2.692654 12 C 3.660532 2.125526 2.540534 2.692718 3.037043 13 H 4.308264 2.178510 2.505281 1.100616 2.168024 14 H 2.505311 3.398691 4.308288 2.168052 1.100622 15 C 4.457548 2.814502 2.954231 2.893161 3.396385 16 C 2.955075 3.753557 4.456747 3.395504 2.892897 17 O 4.109857 3.701397 4.108707 3.311640 3.312132 18 O 5.600866 3.361921 3.110452 3.471218 4.267495 19 O 3.111163 4.828254 5.599825 4.266059 3.470270 20 H 4.174298 2.148915 2.498884 3.397930 3.836833 21 H 2.498972 3.287243 4.173365 3.836342 3.397718 22 H 4.404874 2.400725 2.506789 3.396232 3.906499 23 H 2.506561 3.610244 4.405342 3.906482 3.396108 11 12 13 14 15 11 C 0.000000 12 C 1.421295 0.000000 13 H 3.862932 3.369080 0.000000 14 H 3.369044 3.863406 2.514250 0.000000 15 C 2.336262 1.489540 3.093910 3.912501 0.000000 16 C 1.489604 2.336303 3.911112 3.093753 2.279183 17 O 2.363928 2.363913 3.469289 3.470290 1.408752 18 O 3.545471 2.502397 3.328288 4.716267 1.220937 19 O 2.502460 3.545531 4.714145 3.327131 3.406914 20 H 3.260422 2.715818 4.313086 4.935167 4.046662 21 H 2.714414 3.258134 4.934627 4.312961 4.645060 22 H 2.239253 1.094258 4.075109 4.833074 2.247819 23 H 1.094252 2.239277 4.832805 4.074796 3.342598 16 17 18 19 20 16 C 0.000000 17 O 1.408748 0.000000 18 O 3.406863 2.234293 0.000000 19 O 1.220958 2.234358 4.438508 0.000000 20 H 4.646969 4.985627 4.728157 5.702419 0.000000 21 H 4.045828 4.984360 5.700462 4.727822 2.287378 22 H 3.342767 3.338062 2.931589 4.529390 2.252223 23 H 2.247841 3.337957 4.529136 2.931695 3.350180 21 22 23 21 H 0.000000 22 H 3.347035 0.000000 23 H 2.251277 2.685519 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): 1.2599180 0.8602296 0.6520682 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8248174504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.154854 0.000020 -0.021650 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.523839028662E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416419 -0.000052830 0.000053541 2 1 0.000121966 -0.000049791 0.000187206 3 6 -0.000411185 0.000063111 0.000057169 4 1 0.000119147 0.000050051 0.000178628 5 6 0.007512326 0.002170852 -0.008289508 6 1 0.000082250 0.000094592 -0.000019062 7 6 0.007505275 -0.002173747 -0.008275477 8 1 0.000074608 -0.000095090 -0.000031078 9 6 0.000806133 -0.002671465 0.002126050 10 6 0.000802109 0.002664035 0.002123711 11 6 -0.007529021 -0.004725627 0.006896903 12 6 -0.007555893 0.004703726 0.006873319 13 1 -0.000640042 0.000101187 0.000223215 14 1 -0.000638064 -0.000096375 0.000220984 15 6 -0.000491305 0.000074256 -0.000093214 16 6 -0.000512471 -0.000094615 -0.000100580 17 8 -0.000593162 -0.000014832 -0.001070774 18 8 0.000169553 -0.000205544 -0.000132705 19 8 0.000159155 0.000258380 -0.000152191 20 1 -0.000188427 -0.000033494 -0.000014767 21 1 -0.000198393 0.000034470 -0.000015578 22 1 0.000912188 -0.000591174 -0.000374073 23 1 0.000909670 0.000589923 -0.000371720 ------------------------------------------------------------------- Cartesian Forces: Max 0.008289508 RMS 0.002806252 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 = 0.000007705 at pt 45 Maximum DWI gradient std dev = 0.027995243 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484999 -0.760929 -0.527791 2 1 0 -3.454095 -1.131774 -0.093028 3 6 0 -2.484991 0.762316 -0.526492 4 1 0 -3.453598 1.132425 -0.090003 5 6 0 -1.360822 -1.349588 0.258116 6 1 0 -1.231370 -2.442076 0.177442 7 6 0 -1.360007 1.349587 0.259311 8 1 0 -1.229864 2.442058 0.179542 9 6 0 -0.925506 0.688650 1.431277 10 6 0 -0.926039 -0.689949 1.430695 11 6 0 0.171041 -0.717552 -1.013650 12 6 0 0.171063 0.717819 -1.013378 13 1 0 -0.453887 1.258804 2.245723 14 1 0 -0.454955 -1.261151 2.244719 15 6 0 1.382978 1.139570 -0.255177 16 6 0 1.382712 -1.139641 -0.255228 17 8 0 2.071244 -0.000127 0.204433 18 8 0 1.868402 2.218928 0.046058 19 8 0 1.867666 -2.219142 0.046257 20 1 0 -2.443144 1.144548 -1.581452 21 1 0 -2.442022 -1.141361 -1.583367 22 1 0 -0.194116 1.335950 -1.840278 23 1 0 -0.193890 -1.335383 -1.840881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125030 0.000000 3 C 1.523246 2.171320 0.000000 4 H 2.171320 2.264201 1.125035 0.000000 5 C 1.492629 2.133668 2.517837 3.265162 0.000000 6 H 2.212509 2.594332 3.512153 4.217450 1.103085 7 C 2.517819 3.265961 1.492636 2.133612 2.699175 8 H 3.512095 4.218267 2.212547 2.594762 3.794721 9 C 2.893310 3.468604 2.504053 2.983702 2.391698 10 C 2.504209 2.984629 2.893093 3.467293 1.413896 11 C 2.700460 3.763076 3.079259 4.172954 2.088891 12 C 3.078499 4.172507 2.700678 3.763335 2.870112 13 H 3.987119 4.492868 3.472328 3.803926 3.402473 14 H 3.472479 3.804818 3.986863 4.491324 2.185179 15 C 4.318271 5.346268 3.895782 4.839401 3.740029 16 C 3.895754 4.839532 4.318582 5.345977 2.799032 17 O 4.676999 5.647874 4.677055 5.647410 3.688225 18 O 5.306690 6.290909 4.626183 5.433479 4.817382 19 O 4.626187 5.433499 5.306860 6.290264 3.350245 20 H 2.177796 2.901563 1.122850 1.801551 3.282704 21 H 1.122861 1.801526 2.177801 2.902331 2.145556 22 H 3.371597 4.446347 2.702442 3.705281 3.602301 23 H 2.702477 3.704779 3.372996 4.447623 2.401608 6 7 8 9 10 6 H 0.000000 7 C 3.794728 0.000000 8 H 4.884135 1.103084 0.000000 9 C 3.386311 1.413907 2.175756 0.000000 10 C 2.175735 2.391689 3.386320 1.378599 0.000000 11 C 2.521793 2.870123 3.656416 3.026134 2.679398 12 C 3.656475 2.088791 2.521638 2.679487 3.026374 13 H 4.310311 2.185206 2.504263 1.100374 2.164448 14 H 2.504204 3.402487 4.310359 2.164447 1.100376 15 C 4.455352 2.798710 2.951677 2.894227 3.394240 16 C 2.952450 3.739454 4.454564 3.393348 2.893940 17 O 4.107445 3.687577 4.106361 3.310599 3.311084 18 O 5.599180 3.350203 3.109157 3.473688 4.264703 19 O 3.109812 4.816544 5.598147 4.263255 3.472735 20 H 4.174444 2.145608 2.501336 3.404057 3.839273 21 H 2.501598 3.281926 4.173496 3.838859 3.403902 22 H 4.406878 2.401616 2.525059 3.414235 3.916535 23 H 2.524830 3.602735 4.407314 3.916502 3.414066 11 12 13 14 15 11 C 0.000000 12 C 1.435371 0.000000 13 H 3.862646 3.362286 0.000000 14 H 3.362193 3.863084 2.519956 0.000000 15 C 2.343710 1.490463 3.105284 3.923128 0.000000 16 C 1.490473 2.343724 3.921784 3.105079 2.279211 17 O 2.368375 2.368374 3.482536 3.483479 1.408495 18 O 3.553440 2.501338 3.339670 4.726844 1.221226 19 O 2.501342 3.553453 4.724762 3.338495 3.406866 20 H 3.259414 2.709038 4.314796 4.937597 4.049475 21 H 2.707820 3.257246 4.937145 4.314746 4.647296 22 H 2.243552 1.095082 4.094977 4.847697 2.244625 23 H 1.095080 2.243567 4.847447 4.094606 3.335621 16 17 18 19 20 16 C 0.000000 17 O 1.408495 0.000000 18 O 3.406854 2.233928 0.000000 19 O 1.221228 2.233942 4.438071 0.000000 20 H 4.649039 4.987922 4.732073 5.704992 0.000000 21 H 4.048771 4.986804 5.703186 4.731881 2.285910 22 H 3.335764 3.331336 2.931194 4.522017 2.271949 23 H 2.244613 3.331224 4.521805 2.931268 3.358051 21 22 23 21 H 0.000000 22 H 3.355019 0.000000 23 H 2.271136 2.671333 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): 1.2617415 0.8622100 0.6530711 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0023013048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= 0.000058 0.000000 -0.000074 Rot= 1.000000 0.000001 0.000058 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) = -0.550983288866E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.42D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777490 -0.000094031 0.000088802 2 1 0.000250455 -0.000132616 0.000408040 3 6 -0.000767369 0.000095579 0.000081839 4 1 0.000250421 0.000133809 0.000403622 5 6 0.015497104 0.004702237 -0.016339502 6 1 0.000163340 0.000181069 -0.000040908 7 6 0.015484477 -0.004698126 -0.016341678 8 1 0.000162016 -0.000180585 -0.000041325 9 6 0.001431272 -0.004612247 0.003675537 10 6 0.001434782 0.004610500 0.003676860 11 6 -0.015152840 -0.008516069 0.014271196 12 6 -0.015145831 0.008507887 0.014275958 13 1 -0.001303694 0.000267203 0.000510622 14 1 -0.001302346 -0.000266479 0.000509612 15 6 -0.001102997 0.000097984 -0.000126614 16 6 -0.001111192 -0.000098678 -0.000125394 17 8 -0.001237892 -0.000002879 -0.002279358 18 8 0.000381825 -0.000501922 -0.000289302 19 8 0.000387902 0.000508154 -0.000297348 20 1 -0.000414475 -0.000084139 -0.000052713 21 1 -0.000419407 0.000083681 -0.000051866 22 1 0.001645895 -0.000965401 -0.000958132 23 1 0.001646043 0.000965069 -0.000957948 ------------------------------------------------------------------- Cartesian Forces: Max 0.016341678 RMS 0.005606389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006855 at pt 13 Maximum DWI gradient std dev = 0.015248604 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51764 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485584 -0.760991 -0.527716 2 1 0 -3.451619 -1.133161 -0.088866 3 6 0 -2.485569 0.762379 -0.526423 4 1 0 -3.451118 1.133820 -0.085877 5 6 0 -1.348053 -1.345690 0.244693 6 1 0 -1.229769 -2.440785 0.176912 7 6 0 -1.347247 1.345692 0.245885 8 1 0 -1.228274 2.440769 0.179012 9 6 0 -0.924359 0.684824 1.434187 10 6 0 -0.924889 -0.686124 1.433608 11 6 0 0.158665 -0.724298 -1.001719 12 6 0 0.158694 0.724560 -1.001441 13 1 0 -0.466551 1.261843 2.251234 14 1 0 -0.467608 -1.264183 2.250219 15 6 0 1.382015 1.139596 -0.255231 16 6 0 1.381743 -1.139667 -0.255281 17 8 0 2.070490 -0.000128 0.202994 18 8 0 1.868658 2.218632 0.045873 19 8 0 1.867924 -2.218844 0.046069 20 1 0 -2.447263 1.143739 -1.582020 21 1 0 -2.446180 -1.140555 -1.583931 22 1 0 -0.179404 1.328237 -1.851594 23 1 0 -0.179171 -1.327666 -1.852194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124422 0.000000 3 C 1.523370 2.172045 0.000000 4 H 2.172046 2.266983 1.124426 0.000000 5 C 1.494144 2.140426 2.516449 3.268046 0.000000 6 H 2.212529 2.591744 3.511691 4.216782 1.103549 7 C 2.516423 3.268815 1.494152 2.140380 2.691382 8 H 3.511632 4.217582 2.212560 2.592165 3.788922 9 C 2.894282 3.465805 2.507466 2.982734 2.391108 10 C 2.507622 2.983645 2.894063 3.464515 1.423943 11 C 2.686648 3.746281 3.070519 4.161959 2.051796 12 C 3.069768 4.161523 2.686856 3.746530 2.847642 13 H 3.986341 4.485839 3.470054 3.792903 3.406241 14 H 3.470209 3.793785 3.986083 4.484316 2.191794 15 C 4.317962 5.343886 3.895387 4.836102 3.725565 16 C 3.895360 4.836230 4.318263 5.343592 2.782840 17 O 4.676608 5.644700 4.676659 5.644240 3.674059 18 O 5.307219 6.289517 4.626823 5.430855 4.805325 19 O 4.626835 5.430880 5.307385 6.288877 3.338317 20 H 2.177388 2.902157 1.123027 1.801741 3.277560 21 H 1.123037 1.801716 2.177391 2.902904 2.142855 22 H 3.381714 4.457923 2.719314 3.722857 3.593054 23 H 2.719357 3.722375 3.383109 4.459196 2.400738 6 7 8 9 10 6 H 0.000000 7 C 3.788927 0.000000 8 H 4.881555 1.103548 0.000000 9 C 3.382816 1.423954 2.179719 0.000000 10 C 2.179695 2.391099 3.382826 1.370948 0.000000 11 C 2.502648 2.847657 3.651763 3.015328 2.665776 12 C 3.651815 2.051703 2.502503 2.665871 3.015567 13 H 4.312165 2.191821 2.502836 1.100048 2.161750 14 H 2.502775 3.406254 4.312212 2.161748 1.100050 15 C 4.452784 2.782528 2.948766 2.894877 3.392232 16 C 2.949524 3.724992 4.452001 3.391338 2.894581 17 O 4.104777 3.673418 4.103705 3.309701 3.310182 18 O 5.597105 3.338274 3.107741 3.475763 4.262314 19 O 3.108389 4.804495 5.596080 4.260869 3.474810 20 H 4.174320 2.142909 2.503888 3.409890 3.841879 21 H 2.504161 3.276783 4.173386 3.841482 3.409747 22 H 4.407225 2.400745 2.541892 3.430058 3.925041 23 H 2.541665 3.593492 4.407666 3.925013 3.429893 11 12 13 14 15 11 C 0.000000 12 C 1.448858 0.000000 13 H 3.862299 3.355518 0.000000 14 H 3.355412 3.862724 2.526027 0.000000 15 C 2.351155 1.491844 3.116810 3.934022 0.000000 16 C 1.491851 2.351158 3.932691 3.116589 2.279263 17 O 2.372937 2.372931 3.496346 3.497271 1.408169 18 O 3.561231 2.500620 3.351456 4.737856 1.221395 19 O 2.500618 3.561232 4.735791 3.350279 3.406759 20 H 3.258401 2.702553 4.316365 4.939957 4.052623 21 H 2.701381 3.256273 4.939528 4.316333 4.649689 22 H 2.247105 1.096128 4.113399 4.860922 2.240979 23 H 1.096127 2.247123 4.860686 4.113030 3.327909 16 17 18 19 20 16 C 0.000000 17 O 1.408169 0.000000 18 O 3.406752 2.233455 0.000000 19 O 1.221395 2.233464 4.437476 0.000000 20 H 4.651394 4.990471 4.736307 5.707756 0.000000 21 H 4.051951 4.989387 5.705982 4.736148 2.284295 22 H 3.328054 3.323839 2.930485 4.513808 2.291265 23 H 2.240966 3.323723 4.513590 2.930563 3.365275 21 22 23 21 H 0.000000 22 H 3.362269 0.000000 23 H 2.290481 2.655903 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): 1.2636874 0.8642688 0.6541009 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1992218658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= 0.000037 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.594719947063E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.80D-05 Max=4.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.20D-08 Max=5.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869514 -0.000103711 0.000082189 2 1 0.000410187 -0.000214354 0.000640350 3 6 -0.000857814 0.000104888 0.000074738 4 1 0.000411110 0.000215151 0.000636352 5 6 0.022457711 0.006994997 -0.022919195 6 1 0.000247751 0.000268071 -0.000096017 7 6 0.022442459 -0.006988788 -0.022926781 8 1 0.000246394 -0.000267903 -0.000095701 9 6 0.001857993 -0.005476345 0.004523529 10 6 0.001863271 0.005473615 0.004526939 11 6 -0.021655451 -0.011257007 0.020495179 12 6 -0.021646160 0.011249860 0.020505994 13 1 -0.001912088 0.000422440 0.000743777 14 1 -0.001910777 -0.000421339 0.000742382 15 6 -0.001767088 0.000110802 0.000136347 16 6 -0.001774506 -0.000112026 0.000139121 17 8 -0.001751917 -0.000002024 -0.003507439 18 8 0.000598548 -0.000783186 -0.000501907 19 8 0.000605524 0.000786248 -0.000508982 20 1 -0.000634272 -0.000123219 -0.000079610 21 1 -0.000638790 0.000122776 -0.000079152 22 1 0.002138165 -0.001316009 -0.001266290 23 1 0.002139265 0.001317063 -0.001265824 ------------------------------------------------------------------- Cartesian Forces: Max 0.022926781 RMS 0.007938673 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 = 0.000009288 at pt 28 Maximum DWI gradient std dev = 0.008993520 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77643 # 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 -2.485996 -0.761038 -0.527680 2 1 0 -3.448594 -1.134731 -0.084169 3 6 0 -2.485975 0.762427 -0.526390 4 1 0 -3.448085 1.135393 -0.081204 5 6 0 -1.334912 -1.341554 0.231409 6 1 0 -1.227902 -2.439104 0.176021 7 6 0 -1.334115 1.341561 0.232596 8 1 0 -1.226416 2.439089 0.178123 9 6 0 -0.923326 0.681755 1.436642 10 6 0 -0.923853 -0.683057 1.436065 11 6 0 0.146091 -0.730582 -0.989651 12 6 0 0.146124 0.730840 -0.989367 13 1 0 -0.479843 1.265041 2.256632 14 1 0 -0.480892 -1.267373 2.255607 15 6 0 1.380907 1.139639 -0.255047 16 6 0 1.380631 -1.139711 -0.255095 17 8 0 2.069730 -0.000129 0.201397 18 8 0 1.868931 2.218279 0.045630 19 8 0 1.868200 -2.218490 0.045822 20 1 0 -2.451791 1.142917 -1.582589 21 1 0 -2.450736 -1.139736 -1.584498 22 1 0 -0.165754 1.320042 -1.861037 23 1 0 -0.165513 -1.319463 -1.861636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123807 0.000000 3 C 1.523465 2.172879 0.000000 4 H 2.172880 2.270126 1.123811 0.000000 5 C 1.496065 2.147095 2.515142 3.270856 0.000000 6 H 2.212216 2.588544 3.510830 4.215733 1.104144 7 C 2.515108 3.271602 1.496074 2.147054 2.683115 8 H 3.510771 4.216522 2.212244 2.588954 3.782575 9 C 2.895194 3.462581 2.510353 2.980612 2.390768 10 C 2.510511 2.981516 2.894974 3.461302 1.433103 11 C 2.672495 3.728939 3.061283 4.150330 2.014359 12 C 3.060541 4.149908 2.672694 3.729177 2.824637 13 H 3.985228 4.477917 3.467333 3.780574 3.409840 14 H 3.467492 3.781455 3.984966 4.476405 2.198234 15 C 4.317388 5.340977 3.894700 4.832122 3.710610 16 C 3.894676 4.832251 4.317681 5.340677 2.766152 17 O 4.676022 5.640990 4.676068 5.640528 3.659496 18 O 5.307580 6.287733 4.627301 5.427649 4.792862 19 O 4.627320 5.427681 5.307742 6.287094 3.326166 20 H 2.176936 2.902854 1.123164 1.801892 3.272706 21 H 1.123174 1.801869 2.176938 2.903586 2.140867 22 H 3.390023 4.467684 2.734162 3.738395 3.581808 23 H 2.734213 3.737931 3.391414 4.468952 2.397669 6 7 8 9 10 6 H 0.000000 7 C 3.782579 0.000000 8 H 4.878193 1.104144 0.000000 9 C 3.379599 1.433115 2.182649 0.000000 10 C 2.182626 2.390759 3.379609 1.364812 0.000000 11 C 2.483082 2.824654 3.646133 3.004204 2.651629 12 C 3.646179 2.014269 2.482945 2.651726 3.004442 13 H 4.313841 2.198262 2.501191 1.099674 2.159991 14 H 2.501131 3.409853 4.313885 2.159989 1.099677 15 C 4.449618 2.765847 2.945223 2.894988 3.390280 16 C 2.945968 3.710040 4.448840 3.389385 2.894685 17 O 4.101661 3.658861 4.100598 3.308955 3.309431 18 O 5.594514 3.326123 3.106039 3.477430 4.260364 19 O 3.106682 4.792042 5.593495 4.258922 3.476476 20 H 4.173906 2.140924 2.506335 3.415353 3.844613 21 H 2.506612 3.271927 4.172983 3.844229 3.415220 22 H 4.405558 2.397671 2.556451 3.443256 3.931666 23 H 2.556230 3.582245 4.406001 3.931639 3.443098 11 12 13 14 15 11 C 0.000000 12 C 1.461422 0.000000 13 H 3.861691 3.348688 0.000000 14 H 3.348574 3.862106 2.532415 0.000000 15 C 2.358419 1.493663 3.128361 3.945045 0.000000 16 C 1.493669 2.358415 3.943725 3.128129 2.279350 17 O 2.377508 2.377497 3.510693 3.511604 1.407795 18 O 3.568720 2.500351 3.363618 4.749256 1.221490 19 O 2.500347 3.568712 4.747207 3.362440 3.406612 20 H 3.257387 2.696458 4.317767 4.942236 4.056101 21 H 2.695322 3.255291 4.941827 4.317752 4.652363 22 H 2.249804 1.097377 4.129996 4.872451 2.236942 23 H 1.097377 2.249825 4.872227 4.129633 3.319597 16 17 18 19 20 16 C 0.000000 17 O 1.407796 0.000000 18 O 3.406606 2.232916 0.000000 19 O 1.221490 2.232923 4.436769 0.000000 20 H 4.654040 4.993327 4.740900 5.710789 0.000000 21 H 4.055451 4.992268 5.709037 4.740766 2.282655 22 H 3.319750 3.315701 2.929530 4.504918 2.309734 23 H 2.236928 3.315578 4.504691 2.929613 3.371684 21 22 23 21 H 0.000000 22 H 3.368698 0.000000 23 H 2.308972 2.639505 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): 1.2658171 0.8664462 0.6551744 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4224515685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= 0.000012 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.651541105218E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.89D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.06D-08 Max=2.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651616 -0.000092654 0.000024426 2 1 0.000599365 -0.000292269 0.000881744 3 6 -0.000638629 0.000093346 0.000017007 4 1 0.000600801 0.000292680 0.000877962 5 6 0.028128500 0.009010349 -0.027728990 6 1 0.000360416 0.000374808 -0.000194074 7 6 0.028110841 -0.009003396 -0.027740537 8 1 0.000358924 -0.000374599 -0.000193617 9 6 0.002037001 -0.005396856 0.004588495 10 6 0.002042796 0.005394045 0.004592714 11 6 -0.026750312 -0.012738565 0.025405165 12 6 -0.026740349 0.012732429 0.025419670 13 1 -0.002425245 0.000550778 0.000893543 14 1 -0.002423897 -0.000549373 0.000892053 15 6 -0.002527248 0.000127125 0.000668706 16 6 -0.002534713 -0.000128864 0.000672197 17 8 -0.002152594 -0.000001862 -0.004732554 18 8 0.000788063 -0.001086242 -0.000781989 19 8 0.000795457 0.001087758 -0.000788406 20 1 -0.000844337 -0.000146172 -0.000096266 21 1 -0.000848785 0.000145876 -0.000096080 22 1 0.002357028 -0.001610377 -0.001290741 23 1 0.002358533 0.001612036 -0.001290431 ------------------------------------------------------------------- Cartesian Forces: Max 0.028128500 RMS 0.009722244 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 = 0.000007982 at pt 67 Maximum DWI gradient std dev = 0.005999507 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.03521 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486192 -0.761071 -0.527685 2 1 0 -3.444953 -1.136464 -0.078875 3 6 0 -2.486165 0.762460 -0.526398 4 1 0 -3.444435 1.137127 -0.075929 5 6 0 -1.321433 -1.337182 0.218291 6 1 0 -1.225638 -2.437024 0.174654 7 6 0 -1.320645 1.337191 0.219472 8 1 0 -1.224160 2.437011 0.176759 9 6 0 -0.922415 0.679353 1.438611 10 6 0 -0.922939 -0.680657 1.438036 11 6 0 0.133372 -0.736364 -0.977438 12 6 0 0.133410 0.736619 -0.977147 13 1 0 -0.493655 1.268360 2.261798 14 1 0 -0.494697 -1.270684 2.260766 15 6 0 1.379607 1.139690 -0.254606 16 6 0 1.379327 -1.139763 -0.254652 17 8 0 2.068962 -0.000129 0.199630 18 8 0 1.869219 2.217871 0.045318 19 8 0 1.868492 -2.218081 0.045509 20 1 0 -2.456737 1.142136 -1.583138 21 1 0 -2.455705 -1.138956 -1.585047 22 1 0 -0.153490 1.311531 -1.868469 23 1 0 -0.153240 -1.310942 -1.869068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123197 0.000000 3 C 1.523531 2.173813 0.000000 4 H 2.173814 2.273593 1.123201 0.000000 5 C 1.498348 2.153586 2.513893 3.273516 0.000000 6 H 2.211582 2.584781 3.509573 4.214310 1.104868 7 C 2.513851 3.274242 1.498358 2.153549 2.674374 8 H 3.509515 4.215091 2.211607 2.585183 3.775674 9 C 2.895953 3.458779 2.512665 2.977243 2.390567 10 C 2.512824 2.978143 2.895732 3.457510 1.441389 11 C 2.658007 3.711051 3.051537 4.138042 1.976666 12 C 3.050804 4.137634 2.658197 3.711277 2.801123 13 H 3.983718 4.469015 3.464112 3.766868 3.413208 14 H 3.464276 3.767750 3.983453 4.467511 2.204454 15 C 4.316464 5.337427 3.893631 4.827350 3.695151 16 C 3.893610 4.827483 4.316749 5.337121 2.748956 17 O 4.675195 5.636673 4.675237 5.636208 3.644563 18 O 5.307734 6.285492 4.627575 5.423802 4.780019 19 O 4.627602 5.423842 5.307893 6.284852 3.313828 20 H 2.176476 2.903686 1.123263 1.802013 3.268192 21 H 1.123273 1.801991 2.176476 2.904407 2.139601 22 H 3.396304 4.475383 2.746636 3.751525 3.568521 23 H 2.746695 3.751081 3.397690 4.476646 2.392161 6 7 8 9 10 6 H 0.000000 7 C 3.775677 0.000000 8 H 4.874036 1.104869 0.000000 9 C 3.376588 1.441401 2.184647 0.000000 10 C 2.184626 2.390561 3.376597 1.360011 0.000000 11 C 2.463020 2.801141 3.639419 2.992697 2.636932 12 C 3.639460 1.976578 2.462889 2.637031 2.992934 13 H 4.315304 2.204483 2.499354 1.099273 2.159059 14 H 2.499297 3.413222 4.315345 2.159057 1.099275 15 C 4.445722 2.748657 2.940870 2.894512 3.388276 16 C 2.941604 3.694584 4.444949 3.387380 2.894202 17 O 4.097984 3.643935 4.096929 3.308340 3.308813 18 O 5.591325 3.313784 3.103916 3.478725 4.258788 19 O 3.104553 4.779207 5.590313 4.257349 3.477771 20 H 4.173227 2.139663 2.508622 3.420421 3.847415 21 H 2.508903 3.267409 4.172314 3.847043 3.420299 22 H 4.401763 2.392156 2.568267 3.453647 3.936222 23 H 2.568053 3.568956 4.402207 3.936197 3.453496 11 12 13 14 15 11 C 0.000000 12 C 1.472983 0.000000 13 H 3.860665 3.341665 0.000000 14 H 3.341546 3.861070 2.539045 0.000000 15 C 2.365410 1.495840 3.139738 3.956009 0.000000 16 C 1.495846 2.365400 3.954699 3.139496 2.279452 17 O 2.382025 2.382009 3.525424 3.526321 1.407384 18 O 3.575850 2.500515 3.376023 4.760916 1.221536 19 O 2.500509 3.575834 4.758881 3.374846 3.406421 20 H 3.256424 2.690823 4.318931 4.944380 4.059869 21 H 2.689719 3.254358 4.943990 4.318933 4.655311 22 H 2.251689 1.098768 4.144477 4.882094 2.232592 23 H 1.098768 2.251710 4.881879 4.144121 3.310846 16 17 18 19 20 16 C 0.000000 17 O 1.407385 0.000000 18 O 3.406418 2.232316 0.000000 19 O 1.221536 2.232320 4.435952 0.000000 20 H 4.656966 4.996498 4.745838 5.714119 0.000000 21 H 4.059240 4.995460 5.712386 4.745725 2.281094 22 H 3.311008 3.307080 2.928376 4.495540 2.327028 23 H 2.232578 3.306951 4.495302 2.928464 3.377195 21 22 23 21 H 0.000000 22 H 3.374228 0.000000 23 H 2.326283 2.622473 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): 1.2681618 0.8687605 0.6563008 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6755943790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000014 0.000000 0.000036 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718203103248E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186122 -0.000069009 -0.000066491 2 1 0.000806180 -0.000361363 0.001122922 3 6 -0.000172118 0.000069062 -0.000073854 4 1 0.000808017 0.000361359 0.001119212 5 6 0.032678696 0.010762022 -0.031136246 6 1 0.000498493 0.000490334 -0.000323938 7 6 0.032658854 -0.010754825 -0.031150824 8 1 0.000496856 -0.000490087 -0.000323496 9 6 0.002030455 -0.004818515 0.004096029 10 6 0.002036238 0.004816255 0.004100425 11 6 -0.030638400 -0.013289740 0.029265084 12 6 -0.030628223 0.013284576 0.029282285 13 1 -0.002842158 0.000650900 0.000966594 14 1 -0.002840833 -0.000649201 0.000965090 15 6 -0.003375357 0.000137412 0.001372300 16 6 -0.003383048 -0.000139543 0.001376087 17 8 -0.002468390 -0.000001901 -0.005920739 18 8 0.000942655 -0.001391878 -0.001109742 19 8 0.000950356 0.001392268 -0.001115566 20 1 -0.001038803 -0.000152216 -0.000102416 21 1 -0.001043306 0.000152045 -0.000102515 22 1 0.002354130 -0.001833252 -0.001120211 23 1 0.002355829 0.001835295 -0.001119989 ------------------------------------------------------------------- Cartesian Forces: Max 0.032678696 RMS 0.011073280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006152 at pt 45 Maximum DWI gradient std dev = 0.004343188 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29400 # 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 -2.486146 -0.761090 -0.527729 2 1 0 -3.440678 -1.138326 -0.072983 3 6 0 -2.486113 0.762479 -0.526446 4 1 0 -3.440151 1.138988 -0.070055 5 6 0 -1.307675 -1.332595 0.205353 6 1 0 -1.222909 -2.434573 0.172770 7 6 0 -1.306895 1.332608 0.206527 8 1 0 -1.221439 2.434560 0.174877 9 6 0 -0.921626 0.677497 1.440106 10 6 0 -0.922148 -0.678801 1.439532 11 6 0 0.120568 -0.741660 -0.965087 12 6 0 0.120610 0.741913 -0.964789 13 1 0 -0.507864 1.271755 2.266630 14 1 0 -0.508900 -1.274070 2.265590 15 6 0 1.378089 1.139742 -0.253907 16 6 0 1.377806 -1.139816 -0.253952 17 8 0 2.068186 -0.000130 0.197693 18 8 0 1.869519 2.217412 0.044935 19 8 0 1.868794 -2.217623 0.045124 20 1 0 -2.462069 1.141439 -1.583643 21 1 0 -2.461059 -1.138260 -1.585553 22 1 0 -0.142800 1.302873 -1.873909 23 1 0 -0.142542 -1.302274 -1.874508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122601 0.000000 3 C 1.523569 2.174829 0.000000 4 H 2.174831 2.277316 1.122605 0.000000 5 C 1.500940 2.159841 2.512684 3.275977 0.000000 6 H 2.210658 2.580533 3.507951 4.212536 1.105713 7 C 2.512635 3.276686 1.500950 2.159807 2.665203 8 H 3.507894 4.213309 2.210681 2.580927 3.768266 9 C 2.896486 3.454312 2.514392 2.972630 2.390422 10 C 2.514554 2.973527 2.896264 3.453049 1.448889 11 C 2.643220 3.692650 3.041319 4.125123 1.938817 12 C 3.040594 4.124729 2.643401 3.692863 2.777195 13 H 3.981772 4.459112 3.460362 3.751804 3.416314 14 H 3.460532 3.752689 3.981503 4.457613 2.210440 15 C 4.315142 5.333183 3.892128 4.821746 3.679225 16 C 3.892109 4.821882 4.315420 5.332868 2.731288 17 O 4.674103 5.631726 4.674140 5.631257 3.629320 18 O 5.307658 6.282760 4.627617 5.419301 4.766849 19 O 4.627650 5.419347 5.307815 6.282117 3.301348 20 H 2.176040 2.904668 1.123323 1.802110 3.264043 21 H 1.123333 1.802089 2.176038 2.905377 2.139019 22 H 3.400502 4.480936 2.756592 3.762084 3.553302 23 H 2.756660 3.761659 3.401882 4.482191 2.384171 6 7 8 9 10 6 H 0.000000 7 C 3.768268 0.000000 8 H 4.869134 1.105714 0.000000 9 C 3.373705 1.448902 2.185856 0.000000 10 C 2.185836 2.390417 3.373714 1.356297 0.000000 11 C 2.442458 2.777214 3.631649 2.980793 2.621717 12 C 3.631686 1.938729 2.442332 2.621817 2.981029 13 H 4.316527 2.210470 2.497346 1.098856 2.158794 14 H 2.497293 3.416329 4.316565 2.158791 1.098859 15 C 4.441054 2.730995 2.935635 2.893447 3.386137 16 C 2.936360 3.678660 4.440285 3.385239 2.893132 17 O 4.093707 3.628697 4.092660 3.307830 3.308301 18 O 5.587523 3.301302 3.101300 3.479703 4.257506 19 O 3.101932 4.766045 5.586517 4.256070 3.478750 20 H 4.172333 2.139084 2.510720 3.425093 3.850223 21 H 2.511003 3.263255 4.171428 3.849862 3.424980 22 H 4.395910 2.384160 2.577150 3.461266 3.938694 23 H 2.576944 3.553734 4.396353 3.938670 3.461122 11 12 13 14 15 11 C 0.000000 12 C 1.483573 0.000000 13 H 3.859114 3.334334 0.000000 14 H 3.334211 3.859510 2.545826 0.000000 15 C 2.372089 1.498291 3.150770 3.966747 0.000000 16 C 1.498296 2.372074 3.965446 3.150520 2.279557 17 O 2.386450 2.386430 3.540371 3.541256 1.406941 18 O 3.582608 2.501065 3.388532 4.772697 1.221550 19 O 2.501057 3.582586 4.770676 3.387357 3.406186 20 H 3.255562 2.685671 4.319780 4.946326 4.063866 21 H 2.684597 3.253523 4.945954 4.319799 4.658500 22 H 2.252872 1.100254 4.156718 4.889797 2.228031 23 H 1.100255 2.252895 4.889592 4.156371 3.301833 16 17 18 19 20 16 C 0.000000 17 O 1.406944 0.000000 18 O 3.406184 2.231658 0.000000 19 O 1.221549 2.231660 4.435035 0.000000 20 H 4.660133 4.999954 4.751067 5.717739 0.000000 21 H 4.063256 4.998936 5.716024 4.750974 2.279700 22 H 3.302004 3.298153 2.927076 4.485876 2.342930 23 H 2.228015 3.298016 4.485626 2.927169 3.381795 21 22 23 21 H 0.000000 22 H 3.378847 0.000000 23 H 2.342203 2.605147 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): 1.2707286 0.8712168 0.6574835 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9596417141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000039 0.000000 0.000070 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.792338708575E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.99D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.41D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447734 -0.000039887 -0.000168817 2 1 0.001019388 -0.000418948 0.001355025 3 6 0.000462549 0.000039163 -0.000176176 4 1 0.001021551 0.000418521 0.001351293 5 6 0.036333789 0.012262161 -0.033567434 6 1 0.000650430 0.000603304 -0.000468968 7 6 0.036311915 -0.012254890 -0.033584254 8 1 0.000648648 -0.000603019 -0.000468607 9 6 0.001911238 -0.004089604 0.003293438 10 6 0.001916811 0.004088262 0.003297715 11 6 -0.033595202 -0.013299761 0.032351938 12 6 -0.033584929 0.013295523 0.032371109 13 1 -0.003176136 0.000726669 0.000978845 14 1 -0.003174877 -0.000724694 0.000977374 15 6 -0.004275430 0.000136670 0.002160151 16 6 -0.004283358 -0.000139094 0.002163981 17 8 -0.002730037 -0.000002051 -0.007048785 18 8 0.001057691 -0.001685788 -0.001465200 19 8 0.001065631 0.001685271 -0.001470475 20 1 -0.001213099 -0.000143368 -0.000098668 21 1 -0.001217723 0.000143276 -0.000099048 22 1 0.002200832 -0.001988904 -0.000842302 23 1 0.002202584 0.001991189 -0.000842137 ------------------------------------------------------------------- Cartesian Forces: Max 0.036333789 RMS 0.012116790 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 = 0.000004514 at pt 45 Maximum DWI gradient std dev = 0.003250344 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55279 # 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 -2.485848 -0.761097 -0.527809 2 1 0 -3.435780 -1.140282 -0.066525 3 6 0 -2.485809 0.762485 -0.526528 4 1 0 -3.435243 1.140941 -0.063614 5 6 0 -1.293698 -1.327829 0.192594 6 1 0 -1.219702 -2.431796 0.170380 7 6 0 -1.292926 1.327844 0.193762 8 1 0 -1.218240 2.431785 0.172488 9 6 0 -0.920953 0.676063 1.441158 10 6 0 -0.921473 -0.677367 1.440586 11 6 0 0.107733 -0.746517 -0.952614 12 6 0 0.107779 0.746769 -0.952309 13 1 0 -0.522363 1.275189 2.271053 14 1 0 -0.523394 -1.277495 2.270006 15 6 0 1.376345 1.139790 -0.252961 16 6 0 1.376060 -1.139864 -0.253005 17 8 0 2.067398 -0.000130 0.195594 18 8 0 1.869823 2.216907 0.044479 19 8 0 1.869100 -2.217117 0.044666 20 1 0 -2.467735 1.140858 -1.584080 21 1 0 -2.466746 -1.137679 -1.585992 22 1 0 -0.133735 1.294203 -1.877494 23 1 0 -0.133469 -1.293594 -1.878093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122023 0.000000 3 C 1.523582 2.175907 0.000000 4 H 2.175909 2.281225 1.122027 0.000000 5 C 1.503791 2.165833 2.511509 3.278213 0.000000 6 H 2.209486 2.575876 3.506015 4.210443 1.106667 7 C 2.511454 3.278905 1.503801 2.165801 2.655673 8 H 3.505958 4.211209 2.209507 2.576262 3.760425 9 C 2.896749 3.449141 2.515559 2.966834 2.390279 10 C 2.515723 2.967730 2.896526 3.447884 1.455726 11 C 2.628180 3.673784 3.030692 4.111630 1.900903 12 C 3.029977 4.111251 2.628352 3.673983 2.752979 13 H 3.979367 4.448233 3.456074 3.735446 3.419160 14 H 3.456250 3.736335 3.979095 4.446738 2.216200 15 C 4.313403 5.328230 3.890172 4.815313 3.662894 16 C 3.890156 4.815453 4.313674 5.327906 2.713208 17 O 4.672732 5.626155 4.672765 5.625681 3.613829 18 O 5.307343 6.279528 4.627410 5.414158 4.753415 19 O 4.627450 5.414212 5.307497 6.278880 3.288770 20 H 2.175654 2.905802 1.123347 1.802190 3.260268 21 H 1.123357 1.802170 2.175650 2.906499 2.139058 22 H 3.402696 4.484399 2.764070 3.770094 3.536358 23 H 2.764146 3.769687 3.404069 4.485644 2.373825 6 7 8 9 10 6 H 0.000000 7 C 3.760426 0.000000 8 H 4.863582 1.106669 0.000000 9 C 3.370892 1.455740 2.186427 0.000000 10 C 2.186409 2.390276 3.370901 1.353430 0.000000 11 C 2.421438 2.752998 3.622936 2.968514 2.606042 12 C 3.622970 1.900816 2.421316 2.606141 2.968749 13 H 4.317505 2.216231 2.495182 1.098431 2.159037 14 H 2.495132 3.419175 4.317540 2.159034 1.098434 15 C 4.435640 2.712921 2.929528 2.891827 3.383804 16 C 2.930243 3.662332 4.434875 3.382905 2.891507 17 O 4.088845 3.613212 4.087806 3.307402 3.307870 18 O 5.583140 3.288723 3.098175 3.480423 4.256439 19 O 3.098804 4.752619 5.582141 4.255006 3.479471 20 H 4.171280 2.139127 2.512621 3.429379 3.852983 21 H 2.512907 3.259476 4.170384 3.852633 3.429276 22 H 4.388187 2.373807 2.583152 3.466304 3.939198 23 H 2.582953 3.536787 4.388628 3.939175 3.466167 11 12 13 14 15 11 C 0.000000 12 C 1.493287 0.000000 13 H 3.856987 3.326615 0.000000 14 H 3.326491 3.857375 2.552684 0.000000 15 C 2.378455 1.500938 3.161341 3.977140 0.000000 16 C 1.500943 2.378434 3.975847 3.161084 2.279654 17 O 2.390766 2.390742 3.555395 3.556269 1.406475 18 O 3.589016 2.501937 3.401032 4.784486 1.221545 19 O 2.501929 3.588988 4.782478 3.399861 3.405909 20 H 3.254838 2.680991 4.320251 4.948017 4.068026 21 H 2.679947 3.252826 4.947662 4.320288 4.661887 22 H 2.253497 1.101808 4.166754 4.895633 2.223352 23 H 1.101808 2.253521 4.895436 4.166416 3.292711 16 17 18 19 20 16 C 0.000000 17 O 1.406479 0.000000 18 O 3.405908 2.230947 0.000000 19 O 1.221544 2.230949 4.434024 0.000000 20 H 4.663499 5.003651 4.756521 5.721621 0.000000 21 H 4.067434 5.002652 5.719923 4.756447 2.278539 22 H 3.292891 3.289070 2.925681 4.476094 2.357364 23 H 2.223336 3.288927 4.475832 2.925779 3.385528 21 22 23 21 H 0.000000 22 H 3.382598 0.000000 23 H 2.356653 2.587797 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): 1.2735069 0.8738108 0.6587210 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 470.2736503725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000061 0.000000 0.000099 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872264926675E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001182395 -0.000009514 -0.000268244 2 1 0.001230893 -0.000464446 0.001571894 3 6 0.001197852 0.000007906 -0.000275671 4 1 0.001233314 0.000463602 0.001568076 5 6 0.039237781 0.013509000 -0.035293351 6 1 0.000804920 0.000706182 -0.000615246 7 6 0.039213898 -0.013501616 -0.035311640 8 1 0.000802994 -0.000705853 -0.000614987 9 6 0.001728578 -0.003386409 0.002353354 10 6 0.001733884 0.003386163 0.002357391 11 6 -0.035803637 -0.013029271 0.034828035 12 6 -0.035793168 0.013025855 0.034848537 13 1 -0.003441866 0.000783016 0.000945943 14 1 -0.003440695 -0.000780785 0.000944530 15 6 -0.005186766 0.000125911 0.002971492 16 6 -0.005194900 -0.000128555 0.002975207 17 8 -0.002962359 -0.000002265 -0.008103646 18 8 0.001131764 -0.001960132 -0.001832646 19 8 0.001139883 0.001958842 -0.001837410 20 1 -0.001364847 -0.000122818 -0.000086036 21 1 -0.001369631 0.000122757 -0.000086675 22 1 0.001959001 -0.002089426 -0.000519518 23 1 0.001960712 0.002091856 -0.000519391 ------------------------------------------------------------------- Cartesian Forces: Max 0.039237781 RMS 0.012926483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003653 at pt 29 Maximum DWI gradient std dev = 0.002482615 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81159 # 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 -2.485298 -0.761093 -0.527918 2 1 0 -3.430278 -1.142302 -0.059540 3 6 0 -2.485253 0.762480 -0.526640 4 1 0 -3.429730 1.142957 -0.056645 5 6 0 -1.279559 -1.322921 0.180010 6 1 0 -1.216032 -2.428749 0.167524 7 6 0 -1.278796 1.322939 0.181172 8 1 0 -1.214578 2.428740 0.169633 9 6 0 -0.920387 0.674949 1.441813 10 6 0 -0.920905 -0.676253 1.441243 11 6 0 0.094914 -0.750997 -0.940035 12 6 0 0.094964 0.751248 -0.939722 13 1 0 -0.537088 1.278641 2.275029 14 1 0 -0.538115 -1.280937 2.273976 15 6 0 1.374378 1.139831 -0.251782 16 6 0 1.374090 -1.139907 -0.251825 17 8 0 2.066592 -0.000131 0.193339 18 8 0 1.870125 2.216359 0.043950 19 8 0 1.869404 -2.216570 0.044136 20 1 0 -2.473689 1.140413 -1.584430 21 1 0 -2.472720 -1.137234 -1.586345 22 1 0 -0.126232 1.285606 -1.879430 23 1 0 -0.125959 -1.284986 -1.880028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121466 0.000000 3 C 1.523574 2.177027 0.000000 4 H 2.177029 2.285261 1.121469 0.000000 5 C 1.506857 2.171543 2.510369 3.280212 0.000000 6 H 2.208111 2.570873 3.503817 4.208063 1.107722 7 C 2.510307 3.280888 1.506868 2.171512 2.645860 8 H 3.503761 4.208823 2.208129 2.571252 3.752238 9 C 2.896723 3.443257 2.516203 2.959934 2.390112 10 C 2.516370 2.960828 2.896498 3.442005 1.462026 11 C 2.612936 3.654500 3.019731 4.097628 1.863001 12 C 3.019024 4.097265 2.613099 3.654685 2.728606 13 H 3.976499 4.436409 3.451249 3.717861 3.421767 14 H 3.451430 3.718753 3.976223 4.434918 2.221755 15 C 4.311248 5.322576 3.887763 4.808071 3.646228 16 C 3.887750 4.808215 4.311512 5.322241 2.694778 17 O 4.671079 5.619972 4.671108 5.619493 3.598150 18 O 5.306784 6.275794 4.626949 5.408398 4.739781 19 O 4.626995 5.408459 5.306936 6.275141 3.276132 20 H 2.175333 2.907084 1.123337 1.802262 3.256870 21 H 1.123347 1.802242 2.175327 2.907770 2.139655 22 H 3.403050 4.485917 2.769239 3.775710 3.517935 23 H 2.769322 3.775322 3.404416 4.487152 2.361353 6 7 8 9 10 6 H 0.000000 7 C 3.752238 0.000000 8 H 4.857490 1.107725 0.000000 9 C 3.368110 1.462041 2.186498 0.000000 10 C 2.186482 2.390112 3.368118 1.351203 0.000000 11 C 2.400025 2.728625 3.613428 2.955903 2.589973 12 C 3.613459 1.862914 2.399906 2.590071 2.956137 13 H 4.318250 2.221786 2.492872 1.098003 2.159659 14 H 2.492827 3.421784 4.318283 2.159657 1.098005 15 C 4.429538 2.694497 2.922597 2.889694 3.381246 16 C 2.923303 3.645669 4.428778 3.380346 2.889369 17 O 4.083439 3.597539 4.082408 3.307033 3.307499 18 O 5.578231 3.276085 3.094559 3.480937 4.255524 19 O 3.095184 4.738994 5.577240 4.254094 3.479987 20 H 4.170127 2.139727 2.514336 3.433300 3.855659 21 H 2.514624 3.256074 4.169239 3.855320 3.433209 22 H 4.378826 2.361329 2.586487 3.469040 3.937927 23 H 2.586295 3.518359 4.379265 3.937905 3.468910 11 12 13 14 15 11 C 0.000000 12 C 1.502245 0.000000 13 H 3.854283 3.318472 0.000000 14 H 3.318348 3.854662 2.559578 0.000000 15 C 2.384523 1.503715 3.171395 3.987130 0.000000 16 C 1.503721 2.384499 3.985846 3.171133 2.279738 17 O 2.394964 2.394936 3.570412 3.571277 1.405990 18 O 3.595108 2.503070 3.413460 4.796219 1.221529 19 O 2.503060 3.595074 4.794224 3.412293 3.405590 20 H 3.254289 2.676765 4.320295 4.949412 4.072293 21 H 2.675750 3.252305 4.949074 4.320351 4.665431 22 H 2.253690 1.103411 4.174731 4.899752 2.218630 23 H 1.103411 2.253715 4.899562 4.174403 3.283586 16 17 18 19 20 16 C 0.000000 17 O 1.405994 0.000000 18 O 3.405591 2.230189 0.000000 19 O 1.221528 2.230190 4.432929 0.000000 20 H 4.667022 5.007540 4.762142 5.725733 0.000000 21 H 4.071719 5.006559 5.724050 4.762087 2.277648 22 H 3.283775 3.279934 2.924232 4.466308 2.370371 23 H 2.218613 3.279785 4.466034 2.924335 3.388476 21 22 23 21 H 0.000000 22 H 3.385566 0.000000 23 H 2.369676 2.570592 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): 1.2764762 0.8765337 0.6600100 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 470.6156793099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000081 0.000000 0.000124 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.956617315937E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001966180 0.000020125 -0.000356702 2 1 0.001434776 -0.000498210 0.001769481 3 6 0.001982121 -0.000022683 -0.000364251 4 1 0.001437390 0.000496962 0.001765533 5 6 0.041419415 0.014476546 -0.036414947 6 1 0.000953035 0.000793649 -0.000753048 7 6 0.041393455 -0.014468885 -0.036433868 8 1 0.000950965 -0.000793268 -0.000752887 9 6 0.001508203 -0.002771016 0.001379388 10 6 0.001513271 0.002771937 0.001383115 11 6 -0.037317462 -0.012603627 0.036728971 12 6 -0.037306547 0.012600872 0.036750123 13 1 -0.003650782 0.000824021 0.000880453 14 1 -0.003649712 -0.000821558 0.000879108 15 6 -0.006072179 0.000108652 0.003766693 16 6 -0.006080495 -0.000111479 0.003770208 17 8 -0.003181306 -0.000002510 -0.009077245 18 8 0.001166279 -0.002210087 -0.002199976 19 8 0.001174527 0.002208124 -0.002204280 20 1 -0.001492953 -0.000093674 -0.000065600 21 1 -0.001497916 0.000093596 -0.000066467 22 1 0.001674059 -0.002146845 -0.000191950 23 1 0.001675676 0.002149355 -0.000191853 ------------------------------------------------------------------- Cartesian Forces: Max 0.041419415 RMS 0.013521745 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 = 0.000003711 at pt 19 Maximum DWI gradient std dev = 0.001958149 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07039 # 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 -2.484499 -0.761079 -0.528050 2 1 0 -3.424179 -1.144365 -0.052049 3 6 0 -2.484449 0.762466 -0.526774 4 1 0 -3.423620 1.145014 -0.049170 5 6 0 -1.265306 -1.317910 0.167594 6 1 0 -1.211923 -2.425485 0.164245 7 6 0 -1.264553 1.317930 0.168749 8 1 0 -1.210477 2.425477 0.166355 9 6 0 -0.919921 0.674074 1.442117 10 6 0 -0.920437 -0.675378 1.441548 11 6 0 0.082153 -0.755157 -0.927364 12 6 0 0.082207 0.755407 -0.927044 13 1 0 -0.552034 1.282108 2.278549 14 1 0 -0.553057 -1.284394 2.277491 15 6 0 1.372191 1.139865 -0.250383 16 6 0 1.371900 -1.139942 -0.250424 17 8 0 2.065761 -0.000132 0.190928 18 8 0 1.870421 2.215770 0.043348 19 8 0 1.869702 -2.215982 0.043533 20 1 0 -2.479899 1.140114 -1.584675 21 1 0 -2.478950 -1.136936 -1.586595 22 1 0 -0.120155 1.277111 -1.879942 23 1 0 -0.119876 -1.276480 -1.880541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120930 0.000000 3 C 1.523545 2.178178 0.000000 4 H 2.178180 2.289381 1.120933 0.000000 5 C 1.510103 2.176946 2.509267 3.281966 0.000000 6 H 2.206574 2.565566 3.501408 4.205427 1.108865 7 C 2.509199 3.282627 1.510113 2.176916 2.635841 8 H 3.501353 4.206180 2.206590 2.565938 3.743789 9 C 2.896399 3.436650 2.516365 2.951988 2.389917 10 C 2.516535 2.952881 2.896173 3.435403 1.467903 11 C 2.597535 3.634835 3.008504 4.083176 1.825177 12 C 3.007807 4.082829 2.597689 3.635007 2.704194 13 H 3.973164 4.423650 3.445881 3.699065 3.424176 14 H 3.446068 3.699961 3.972885 4.422161 2.227126 15 C 4.308683 5.316222 3.884906 4.800033 3.629291 16 C 3.884897 4.800182 4.308939 5.315876 2.676054 17 O 4.669137 5.613177 4.669161 5.612692 3.582331 18 O 5.305983 6.271555 4.626233 5.402032 4.726005 19 O 4.626285 5.402099 5.306132 6.270897 3.263465 20 H 2.175089 2.908513 1.123295 1.802334 3.253853 21 H 1.123306 1.802316 2.175080 2.909187 2.140762 22 H 3.401757 4.485678 2.772329 3.779161 3.498272 23 H 2.772420 3.778790 3.403115 4.486901 2.347037 6 7 8 9 10 6 H 0.000000 7 C 3.743788 0.000000 8 H 4.850962 1.108869 0.000000 9 C 3.365336 1.467919 2.186184 0.000000 10 C 2.186170 2.389918 3.365344 1.349453 0.000000 11 C 2.378284 2.704214 3.603269 2.943008 2.573576 12 C 3.603298 1.825091 2.378169 2.573674 2.943241 13 H 4.318793 2.227156 2.490423 1.097572 2.160566 14 H 2.490382 3.424195 4.318824 2.160564 1.097574 15 C 4.422813 2.675779 2.914900 2.887091 3.378444 16 C 2.915597 3.628736 4.422057 3.377542 2.886762 17 O 4.077531 3.581727 4.076508 3.306709 3.307172 18 O 5.572854 3.263419 3.090476 3.481291 4.254714 19 O 3.091096 4.725227 5.571870 4.253288 3.480342 20 H 4.168930 2.140837 2.515889 3.436887 3.858232 21 H 2.516179 3.253054 4.168050 3.857904 3.436807 22 H 4.368051 2.347008 2.587447 3.469777 3.935093 23 H 2.587262 3.498691 4.368487 3.935072 3.469653 11 12 13 14 15 11 C 0.000000 12 C 1.510564 0.000000 13 H 3.851042 3.309910 0.000000 14 H 3.309785 3.851414 2.566502 0.000000 15 C 2.390316 1.506565 3.180939 3.996718 0.000000 16 C 1.506570 2.390287 3.995441 3.180672 2.279808 17 O 2.399029 2.398998 3.585408 3.586263 1.405485 18 O 3.600916 2.504403 3.425805 4.807888 1.221508 19 O 2.504392 3.600877 4.805906 3.424644 3.405234 20 H 3.253955 2.672988 4.319876 4.950483 4.076632 21 H 2.672001 3.251998 4.950163 4.319950 4.669108 22 H 2.253541 1.105052 4.180861 4.902342 2.213910 23 H 1.105052 2.253566 4.902159 4.180543 3.274509 16 17 18 19 20 16 C 0.000000 17 O 1.405490 0.000000 18 O 3.405236 2.229385 0.000000 19 O 1.221507 2.229385 4.431752 0.000000 20 H 4.670678 5.011582 4.767890 5.730050 0.000000 21 H 4.076077 5.010620 5.728384 4.767854 2.277050 22 H 3.274707 3.270793 2.922759 4.456567 2.382088 23 H 2.213892 3.270636 4.456282 2.922866 3.390748 21 22 23 21 H 0.000000 22 H 3.387859 0.000000 23 H 2.381409 2.553591 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): 1.2796132 0.8793760 0.6613467 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 470.9836049178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000098 0.000000 0.000145 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104402589919 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002759253 0.000048055 -0.000428982 2 1 0.001625771 -0.000520368 0.001944470 3 6 0.002775524 -0.000051610 -0.000436712 4 1 0.001628500 0.000518742 0.001940362 5 6 0.042797273 0.015109199 -0.036899708 6 1 0.001087904 0.000860720 -0.000875770 7 6 0.042769107 -0.015101029 -0.036918285 8 1 0.001085684 -0.000860273 -0.000875681 9 6 0.001259292 -0.002250554 0.000431734 10 6 0.001264159 0.002252646 0.000435097 11 6 -0.038071291 -0.012049978 0.037982518 12 6 -0.038059617 0.012047695 0.038003512 13 1 -0.003809837 0.000852110 0.000791816 14 1 -0.003808873 -0.000849440 0.000790535 15 6 -0.006897528 0.000089040 0.004519300 16 6 -0.006906020 -0.000092033 0.004522555 17 8 -0.003393290 -0.000002781 -0.009961332 18 8 0.001164381 -0.002431256 -0.002557272 19 8 0.001172714 0.002428708 -0.002561151 20 1 -0.001596452 -0.000058422 -0.000038084 21 1 -0.001601601 0.000058284 -0.000039140 22 1 0.001376730 -0.002169592 0.000115065 23 1 0.001378219 0.002172138 0.000115151 ------------------------------------------------------------------- Cartesian Forces: Max 0.042797273 RMS 0.013878206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004304 at pt 28 Maximum DWI gradient std dev = 0.001619267 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32921 # 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 -2.483453 -0.761057 -0.528200 2 1 0 -3.417469 -1.146459 -0.044039 3 6 0 -2.483397 0.762442 -0.526927 4 1 0 -3.416899 1.147101 -0.041176 5 6 0 -1.250980 -1.312835 0.155341 6 1 0 -1.207385 -2.422050 0.160575 7 6 0 -1.250236 1.312858 0.156490 8 1 0 -1.205949 2.422044 0.162685 9 6 0 -0.919551 0.673379 1.442107 10 6 0 -0.920066 -0.674682 1.441540 11 6 0 0.069491 -0.759042 -0.914614 12 6 0 0.069549 0.759292 -0.914287 13 1 0 -0.567267 1.285604 2.281627 14 1 0 -0.568286 -1.287879 2.280563 15 6 0 1.369780 1.139893 -0.248767 16 6 0 1.369486 -1.139971 -0.248807 17 8 0 2.064892 -0.000132 0.188350 18 8 0 1.870707 2.215141 0.042669 19 8 0 1.869990 -2.215353 0.042853 20 1 0 -2.486365 1.139969 -1.584798 21 1 0 -2.485437 -1.136792 -1.586722 22 1 0 -0.115334 1.268698 -1.879248 23 1 0 -0.115049 -1.268058 -1.879847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120417 0.000000 3 C 1.523499 2.179352 0.000000 4 H 2.179354 2.293563 1.120420 0.000000 5 C 1.513498 2.181996 2.508210 3.283460 0.000000 6 H 2.204916 2.559974 3.498836 4.202558 1.110083 7 C 2.508136 3.284106 1.513508 2.181966 2.625693 8 H 3.498781 4.203305 2.204931 2.560339 3.735158 9 C 2.895774 3.429291 2.516078 2.943007 2.389698 10 C 2.516250 2.943899 2.895547 3.428048 1.473449 11 C 2.582023 3.614814 2.997074 4.068316 1.787493 12 C 2.996387 4.067986 2.582168 3.614974 2.679852 13 H 3.969347 4.409910 3.439946 3.678994 3.426432 14 H 3.440139 3.679894 3.969064 4.408423 2.232323 15 C 4.305705 5.309150 3.881600 4.791184 3.612140 16 C 3.881594 4.791337 4.305954 5.308794 2.657077 17 O 4.666893 5.605743 4.666913 5.605253 3.566411 18 O 5.304936 6.266792 4.625257 5.395045 4.712137 19 O 4.625315 5.395119 5.305082 6.266128 3.250792 20 H 2.174927 2.910095 1.123221 1.802418 3.251232 21 H 1.123232 1.802401 2.174916 2.910757 2.142349 22 H 3.399003 4.483868 2.773588 3.780691 3.477579 23 H 2.773686 3.780338 3.400352 4.485077 2.331165 6 7 8 9 10 6 H 0.000000 7 C 3.735156 0.000000 8 H 4.844094 1.110087 0.000000 9 C 3.362566 1.473465 2.185584 0.000000 10 C 2.185571 2.389702 3.362575 1.348060 0.000000 11 C 2.356276 2.679872 3.592580 2.929875 2.556912 12 C 3.592606 1.787409 2.356164 2.557009 2.930108 13 H 4.319179 2.232352 2.487836 1.097140 2.161696 14 H 2.487799 3.426452 4.319207 2.161695 1.097142 15 C 4.415515 2.656809 2.906473 2.884047 3.375383 16 C 2.907161 3.611589 4.414764 3.374480 2.883715 17 O 4.071149 3.565815 4.070135 3.306422 3.306883 18 O 5.567054 3.250747 3.085940 3.481523 4.253978 19 O 3.086555 4.711369 5.566077 4.252555 3.480575 20 H 4.167744 2.142426 2.517315 3.440170 3.860696 21 H 2.517608 3.250430 4.166873 3.860379 3.440102 22 H 4.356038 2.331133 2.586337 3.468800 3.930897 23 H 2.586158 3.477994 4.356472 3.930875 3.468682 11 12 13 14 15 11 C 0.000000 12 C 1.518334 0.000000 13 H 3.847336 3.300970 0.000000 14 H 3.300846 3.847702 2.573483 0.000000 15 C 2.395842 1.509429 3.190027 4.005957 0.000000 16 C 1.509434 2.395809 4.004687 3.189757 2.279864 17 O 2.402935 2.402900 3.600443 3.601289 1.404959 18 O 3.606457 2.505880 3.438123 4.819545 1.221483 19 O 2.505869 3.606414 4.817575 3.436968 3.404839 20 H 3.253889 2.669681 4.318957 4.951211 4.081033 21 H 2.668723 3.251962 4.950909 4.319050 4.672913 22 H 2.253089 1.106719 4.185380 4.903599 2.209214 23 H 1.106719 2.253115 4.903422 4.185072 3.265481 16 17 18 19 20 16 C 0.000000 17 O 1.404965 0.000000 18 O 3.404843 2.228535 0.000000 19 O 1.221482 2.228533 4.430494 0.000000 20 H 4.674461 5.015758 4.773753 5.734568 0.000000 21 H 4.080497 5.014815 5.732919 4.773736 2.276762 22 H 3.265688 3.261637 2.921280 4.446864 2.392710 23 H 2.209195 3.261474 4.446568 2.921391 3.392460 21 22 23 21 H 0.000000 22 H 3.389593 0.000000 23 H 2.392047 2.536756 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): 1.2828965 0.8823308 0.6627285 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 471.3757158225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000113 0.000000 0.000163 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) = -0.113286968257 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003528052 0.000073400 -0.000479824 2 1 0.001797786 -0.000530112 0.002092970 3 6 0.003544442 -0.000077968 -0.000487770 4 1 0.001800578 0.000528132 0.002088669 5 6 0.043198373 0.015322145 -0.036620686 6 1 0.001203641 0.000901411 -0.000978381 7 6 0.043167899 -0.015313213 -0.036637796 8 1 0.001201278 -0.000900882 -0.000978328 9 6 0.000979954 -0.001811739 -0.000451592 10 6 0.000984666 0.001814972 -0.000448685 11 6 -0.037904809 -0.011332756 0.038432571 12 6 -0.037892091 0.011330765 0.038452484 13 1 -0.003921307 0.000867766 0.000687113 14 1 -0.003920448 -0.000864924 0.000685886 15 6 -0.007627937 0.000071256 0.005208937 16 6 -0.007636598 -0.000074407 0.005211960 17 8 -0.003594944 -0.000003078 -0.010743379 18 8 0.001130023 -0.002617831 -0.002895116 19 8 0.001138394 0.002614764 -0.002898618 20 1 -0.001673570 -0.000018836 -0.000003881 21 1 -0.001678898 0.000018594 -0.000005078 22 1 0.001087087 -0.002161353 0.000384224 23 1 0.001088429 0.002163898 0.000384318 ------------------------------------------------------------------- Cartesian Forces: Max 0.043198373 RMS 0.013939272 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= -0.0026774063 Current lowest Hessian eigenvalue = 0.0002581195 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005287 at pt 28 Maximum DWI gradient std dev = 0.001435524 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58802 # 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 -2.482150 -0.761027 -0.528364 2 1 0 -3.410091 -1.148580 -0.035445 3 6 0 -2.482090 0.762410 -0.527094 4 1 0 -3.409510 1.149213 -0.032600 5 6 0 -1.236614 -1.307736 0.143250 6 1 0 -1.202408 -2.418489 0.156522 7 6 0 -1.235881 1.307763 0.144394 8 1 0 -1.200981 2.418486 0.158633 9 6 0 -0.919279 0.672818 1.441816 10 6 0 -0.919792 -0.674119 1.441249 11 6 0 0.056979 -0.762680 -0.901792 12 6 0 0.057041 0.762929 -0.901459 13 1 0 -0.582942 1.289160 2.284289 14 1 0 -0.583958 -1.291424 2.283221 15 6 0 1.367131 1.139916 -0.246923 16 6 0 1.366834 -1.139995 -0.246962 17 8 0 2.063970 -0.000133 0.185574 18 8 0 1.870983 2.214466 0.041904 19 8 0 1.870268 -2.214679 0.042088 20 1 0 -2.493121 1.139990 -1.584778 21 1 0 -2.492215 -1.136814 -1.586708 22 1 0 -0.111590 1.260307 -1.877537 23 1 0 -0.111300 -1.259657 -1.878136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119929 0.000000 3 C 1.523437 2.180548 0.000000 4 H 2.180549 2.297795 1.119933 0.000000 5 C 1.517009 2.186610 2.507205 3.284661 0.000000 6 H 2.203178 2.554092 3.496146 4.199472 1.111359 7 C 2.507126 3.285293 1.517018 2.186579 2.615499 8 H 3.496092 4.200213 2.203190 2.554451 3.726425 9 C 2.894838 3.421101 2.515355 2.932934 2.389471 10 C 2.515530 2.933825 2.894609 3.419863 1.478732 11 C 2.566442 3.594447 2.985493 4.053069 1.750023 12 C 2.984817 4.052758 2.566580 3.594593 2.655676 13 H 3.965006 4.395056 3.433381 3.657464 3.428587 14 H 3.433579 3.658366 3.964720 4.393572 2.237342 15 C 4.302297 5.301300 3.877822 4.781455 3.594819 16 C 3.877819 4.781613 4.302538 5.300932 2.637867 17 O 4.664320 5.597600 4.664336 5.597105 3.550419 18 O 5.303634 6.261454 4.624010 5.387385 4.698228 19 O 4.624075 5.387464 5.303777 6.260783 3.238132 20 H 2.174855 2.911841 1.123114 1.802529 3.249039 21 H 1.123124 1.802513 2.174841 2.912491 2.144411 22 H 3.394940 4.480642 2.773242 3.780531 3.456025 23 H 2.773346 3.780195 3.396279 4.481835 2.314011 6 7 8 9 10 6 H 0.000000 7 C 3.726422 0.000000 8 H 4.836976 1.111363 0.000000 9 C 3.359810 1.478748 2.184782 0.000000 10 C 2.184770 2.389477 3.359819 1.346937 0.000000 11 C 2.334049 2.655697 3.581450 2.916544 2.540032 12 C 3.581474 1.749942 2.333941 2.540129 2.916777 13 H 4.319467 2.237370 2.485109 1.096705 2.163019 14 H 2.485077 3.428608 4.319494 2.163018 1.096707 15 C 4.407669 2.637607 2.897312 2.880571 3.372042 16 C 2.897991 3.594273 4.406923 3.371138 2.880235 17 O 4.064298 3.549832 4.063294 3.306173 3.306632 18 O 5.560858 3.238089 3.080944 3.481665 4.253295 19 O 3.081554 4.697470 5.559890 4.251876 3.480720 20 H 4.166634 2.144490 2.518662 3.443182 3.863055 21 H 2.518957 3.248237 4.165772 3.862751 3.443126 22 H 4.342905 2.313977 2.583436 3.466354 3.925499 23 H 2.583262 3.456436 4.343336 3.925477 3.466241 11 12 13 14 15 11 C 0.000000 12 C 1.525609 0.000000 13 H 3.843261 3.291730 0.000000 14 H 3.291607 3.843622 2.580584 0.000000 15 C 2.401088 1.512241 3.198764 4.014946 0.000000 16 C 1.512246 2.401051 4.013683 3.198491 2.279911 17 O 2.406628 2.406589 3.615664 3.616501 1.404404 18 O 3.611727 2.507445 3.450540 4.831304 1.221452 19 O 2.507435 3.611679 4.829347 3.449392 3.404407 20 H 3.254172 2.666913 4.317490 4.951575 4.085511 21 H 2.665984 3.252275 4.951291 4.317603 4.676865 22 H 2.252326 1.108400 4.188533 4.903710 2.204543 23 H 1.108400 2.252352 4.903539 4.188234 3.256465 16 17 18 19 20 16 C 0.000000 17 O 1.404411 0.000000 18 O 3.404412 2.227630 0.000000 19 O 1.221451 2.227627 4.429146 0.000000 20 H 4.678390 5.020071 4.779749 5.739309 0.000000 21 H 4.084995 5.019148 5.737678 4.779752 2.276805 22 H 3.256680 3.252414 2.919806 4.437145 2.402473 23 H 2.204524 3.252245 4.436838 2.919921 3.393735 21 22 23 21 H 0.000000 22 H 3.390892 0.000000 23 H 2.401828 2.519964 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): 1.2863101 0.8853957 0.6641554 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 471.7911177135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000127 0.000000 0.000181 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122110610675 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.82D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004239707 0.000094561 -0.000501855 2 1 0.001942668 -0.000525164 0.002209235 3 6 0.004255986 -0.000100146 -0.000510051 4 1 0.001945427 0.000522872 0.002204722 5 6 0.042382952 0.015006552 -0.035390579 6 1 0.001294123 0.000908222 -0.001055919 7 6 0.042350290 -0.014996658 -0.035405012 8 1 0.001291622 -0.000907598 -0.001055859 9 6 0.000660214 -0.001436687 -0.001240718 10 6 0.000664834 0.001441011 -0.001238407 11 6 -0.036592417 -0.010380620 0.037862850 12 6 -0.036578556 0.010378815 0.037880684 13 1 -0.003982680 0.000869301 0.000571960 14 1 -0.003981919 -0.000866332 0.000570774 15 6 -0.008222640 0.000059598 0.005815502 16 6 -0.008231457 -0.000062935 0.005818326 17 8 -0.003772393 -0.000003382 -0.011402517 18 8 0.001067478 -0.002760893 -0.003202946 19 8 0.001075823 0.002757368 -0.003206119 20 1 -0.001720991 0.000023859 0.000036945 21 1 -0.001726479 -0.000024250 0.000035666 22 1 0.000818609 -0.002120957 0.000601597 23 1 0.000819799 0.002123464 0.000601722 ------------------------------------------------------------------- Cartesian Forces: Max 0.042382952 RMS 0.013627028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006522 at pt 19 Maximum DWI gradient std dev = 0.001400398 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84684 # 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 -2.480568 -0.760989 -0.528534 2 1 0 -3.401933 -1.150723 -0.026132 3 6 0 -2.480501 0.762370 -0.527267 4 1 0 -3.401340 1.151347 -0.023306 5 6 0 -1.222244 -1.302665 0.131332 6 1 0 -1.196941 -2.414852 0.152064 7 6 0 -1.221522 1.302695 0.132471 8 1 0 -1.195525 2.414852 0.154175 9 6 0 -0.919118 0.672360 1.441259 10 6 0 -0.919629 -0.673660 1.440692 11 6 0 0.044687 -0.766074 -0.888905 12 6 0 0.044754 0.766322 -0.888566 13 1 0 -0.599325 1.292824 2.286573 14 1 0 -0.600338 -1.295076 2.285500 15 6 0 1.364209 1.139938 -0.244820 16 6 0 1.363909 -1.140018 -0.244858 17 8 0 2.062975 -0.000134 0.182545 18 8 0 1.871250 2.213737 0.041037 19 8 0 1.870537 -2.213951 0.041220 20 1 0 -2.500250 1.140194 -1.584582 21 1 0 -2.499366 -1.137020 -1.586517 22 1 0 -0.108749 1.251838 -1.874969 23 1 0 -0.108455 -1.251177 -1.875567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119471 0.000000 3 C 1.523359 2.181765 0.000000 4 H 2.181767 2.302072 1.119475 0.000000 5 C 1.520596 2.190644 2.506258 3.285505 0.000000 6 H 2.201403 2.547894 3.493388 4.196178 1.112669 7 C 2.506175 3.286123 1.520603 2.190611 2.605360 8 H 3.493335 4.196913 2.201415 2.548248 3.717683 9 C 2.893562 3.411926 2.514183 2.921610 2.389250 10 C 2.514361 2.922498 2.893332 3.410693 1.483795 11 C 2.550843 3.573726 2.973802 4.037433 1.712871 12 C 2.973138 4.037141 2.550974 3.573861 2.631764 13 H 3.960057 4.378828 3.426062 3.634122 3.430693 14 H 3.426266 3.635025 3.959767 4.377348 2.242156 15 C 4.298409 5.292548 3.873517 4.770708 3.577364 16 C 3.873517 4.770871 4.298642 5.292168 2.618427 17 O 4.661364 5.588615 4.661376 5.588114 3.534385 18 O 5.302049 6.255442 4.622464 5.378942 4.684329 19 O 4.622535 5.379027 5.302188 6.254765 3.225501 20 H 2.174884 2.913778 1.122968 1.802685 3.247340 21 H 1.122978 1.802669 2.174868 2.914414 2.146971 22 H 3.389672 4.476110 2.771477 3.778877 3.433744 23 H 2.771588 3.778558 3.391001 4.477286 2.295827 6 7 8 9 10 6 H 0.000000 7 C 3.717680 0.000000 8 H 4.829705 1.112673 0.000000 9 C 3.357095 1.483811 2.183864 0.000000 10 C 2.183853 2.389259 3.357104 1.346020 0.000000 11 C 2.311650 2.631786 3.569934 2.903045 2.522988 12 C 3.569956 1.712796 2.311548 2.523085 2.903278 13 H 4.319738 2.242182 2.482241 1.096266 2.164525 14 H 2.482213 3.430716 4.319763 2.164524 1.096268 15 C 4.399265 2.618176 2.887359 2.876642 3.368383 16 C 2.888027 3.576825 4.398526 3.367479 2.876302 17 O 4.056950 3.533807 4.055957 3.305977 3.306433 18 O 5.554274 3.225461 3.075444 3.481754 4.252658 19 O 3.076047 4.683584 5.553315 4.251244 3.480811 20 H 4.165683 2.147050 2.519988 3.445949 3.865322 21 H 2.520284 3.246539 4.164830 3.865032 3.445906 22 H 4.328700 2.295793 2.578974 3.462637 3.919015 23 H 2.578804 3.434152 4.329128 3.918993 3.462529 11 12 13 14 15 11 C 0.000000 12 C 1.532395 0.000000 13 H 3.838941 3.282308 0.000000 14 H 3.282186 3.839296 2.587900 0.000000 15 C 2.406006 1.514913 3.207302 4.023835 0.000000 16 C 1.514918 2.405964 4.022580 3.207026 2.279955 17 O 2.410011 2.409969 3.631324 3.632152 1.403808 18 O 3.616683 2.509036 3.463271 4.843359 1.221413 19 O 2.509026 3.616630 4.841415 3.462130 3.403932 20 H 3.254924 2.664820 4.315397 4.951539 4.090111 21 H 2.663920 3.253059 4.951275 4.315531 4.681015 22 H 2.251185 1.110081 4.190558 4.902849 2.199890 23 H 1.110082 2.251210 4.902684 4.190269 3.247385 16 17 18 19 20 16 C 0.000000 17 O 1.403817 0.000000 18 O 3.403939 2.226659 0.000000 19 O 1.221411 2.226655 4.427688 0.000000 20 H 4.682516 5.024551 4.785932 5.744328 0.000000 21 H 4.089616 5.023649 5.742716 4.785955 2.277216 22 H 3.247608 3.243021 2.918343 4.427307 2.411652 23 H 2.199869 3.242845 4.426989 2.918461 3.394704 21 22 23 21 H 0.000000 22 H 3.391887 0.000000 23 H 2.411025 2.503015 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): 1.2898442 0.8885760 0.6656302 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 472.2300306892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000141 0.000000 0.000199 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130617245025 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.40D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004856567 0.000108443 -0.000483633 2 1 0.002048705 -0.000501350 0.002284179 3 6 0.004872450 -0.000115028 -0.000492105 4 1 0.002051326 0.000498800 0.002279441 5 6 0.040075179 0.014039880 -0.032994304 6 1 0.001351728 0.000871996 -0.001102190 7 6 0.040040866 -0.014028944 -0.033004900 8 1 0.001349105 -0.000871270 -0.001102066 9 6 0.000282885 -0.001108689 -0.001904624 10 6 0.000287472 0.001114022 -0.001903084 11 6 -0.033878947 -0.009108906 0.036021578 12 6 -0.033864207 0.009107334 0.036036401 13 1 -0.003986063 0.000852453 0.000451343 14 1 -0.003985393 -0.000849415 0.000450182 15 6 -0.008628622 0.000058747 0.006313358 16 6 -0.008637554 -0.000062276 0.006316052 17 8 -0.003898779 -0.000003700 -0.011904467 18 8 0.000981319 -0.002846228 -0.003466945 19 8 0.000989561 0.002842283 -0.003469837 20 1 -0.001733076 0.000068693 0.000084538 21 1 -0.001738686 -0.000069281 0.000083250 22 1 0.000581562 -0.002042457 0.000753828 23 1 0.000582602 0.002044892 0.000754003 ------------------------------------------------------------------- Cartesian Forces: Max 0.040075179 RMS 0.012853812 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 = 0.000007864 at pt 19 Maximum DWI gradient std dev = 0.001534414 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10565 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478653 -0.760944 -0.528701 2 1 0 -3.392797 -1.152881 -0.015859 3 6 0 -2.478581 0.762323 -0.527437 4 1 0 -3.392193 1.153492 -0.013055 5 6 0 -1.207915 -1.297690 0.119613 6 1 0 -1.190880 -2.411202 0.147136 7 6 0 -1.207206 1.297724 0.120750 8 1 0 -1.189476 2.411206 0.149248 9 6 0 -0.919101 0.671983 1.440435 10 6 0 -0.919611 -0.673281 1.439870 11 6 0 0.032729 -0.769193 -0.875963 12 6 0 0.032801 0.769440 -0.875619 13 1 0 -0.616852 1.296663 2.288521 14 1 0 -0.617862 -1.298901 2.287443 15 6 0 1.360951 1.139963 -0.242390 16 6 0 1.360648 -1.140045 -0.242427 17 8 0 2.061879 -0.000135 0.179165 18 8 0 1.871511 2.212937 0.040036 19 8 0 1.870800 -2.213153 0.040218 20 1 0 -2.507900 1.140621 -1.584155 21 1 0 -2.507041 -1.137450 -1.586096 22 1 0 -0.106650 1.243148 -1.871674 23 1 0 -0.106351 -1.242477 -1.872272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119053 0.000000 3 C 1.523268 2.183005 0.000000 4 H 2.183006 2.306375 1.119057 0.000000 5 C 1.524199 2.193862 2.505378 3.285873 0.000000 6 H 2.199652 2.541334 3.490629 4.192671 1.113983 7 C 2.505290 3.286477 1.524203 2.193826 2.595414 8 H 3.490577 4.193399 2.199661 2.541682 3.709059 9 C 2.891882 3.401484 2.512501 2.908723 2.389058 10 C 2.512681 2.909607 2.891651 3.400258 1.488651 11 C 2.535290 3.552636 2.962041 4.021370 1.676209 12 C 2.961390 4.021098 2.535414 3.552759 2.608235 13 H 3.954338 4.360769 3.417773 3.608361 3.432810 14 H 3.417982 3.609263 3.954044 4.359292 2.246697 15 C 4.293947 5.282667 3.868575 4.758693 3.559813 16 C 3.868579 4.758859 4.294172 5.282274 2.598738 17 O 4.657932 5.578561 4.657940 5.578055 3.518344 18 O 5.300128 6.248583 4.620564 5.369527 4.670514 19 O 4.620641 5.369616 5.300265 6.247899 3.212921 20 H 2.175038 2.915947 1.122774 1.802913 3.246251 21 H 1.122785 1.802899 2.175019 2.916568 2.150081 22 H 3.383247 4.470320 2.768433 3.775883 3.410845 23 H 2.768550 3.775582 3.384564 4.471477 2.276861 6 7 8 9 10 6 H 0.000000 7 C 3.709056 0.000000 8 H 4.822409 1.113988 0.000000 9 C 3.354478 1.488666 2.182925 0.000000 10 C 2.182915 2.389069 3.354488 1.345265 0.000000 11 C 2.289136 2.608259 3.558058 2.889406 2.505839 12 C 3.558077 1.676142 2.289041 2.505938 2.889640 13 H 4.320104 2.246720 2.479232 1.095823 2.166230 14 H 2.479208 3.432833 4.320128 2.166230 1.095825 15 C 4.390256 2.598498 2.876476 2.872202 3.364345 16 C 2.877133 3.559282 4.389524 3.363440 2.871858 17 O 4.049038 3.517779 4.048057 3.305871 3.306324 18 O 5.547286 3.212885 3.069344 3.481834 4.252076 19 O 3.069941 4.669782 5.546338 4.250667 3.480894 20 H 4.165017 2.150159 2.521371 3.448485 3.867509 21 H 2.521670 3.245453 4.164175 3.867234 3.448457 22 H 4.313401 2.276830 2.573130 3.457799 3.911512 23 H 2.572961 3.411251 4.313826 3.911489 3.457695 11 12 13 14 15 11 C 0.000000 12 C 1.538633 0.000000 13 H 3.834537 3.272888 0.000000 14 H 3.272765 3.834887 2.595564 0.000000 15 C 2.410491 1.517316 3.215862 4.032842 0.000000 16 C 1.517322 2.410444 4.031594 3.215584 2.280009 17 O 2.412922 2.412876 3.647830 3.648649 1.403151 18 O 3.621225 2.510570 3.476664 4.856009 1.221355 19 O 2.510561 3.621168 4.854079 3.475531 3.403411 20 H 3.256336 2.663637 4.312544 4.951038 4.094917 21 H 2.662768 3.254506 4.950796 4.312698 4.685459 22 H 2.249530 1.111743 4.191705 4.901184 2.195237 23 H 1.111743 2.249553 4.901024 4.191426 3.238134 16 17 18 19 20 16 C 0.000000 17 O 1.403160 0.000000 18 O 3.403419 2.225598 0.000000 19 O 1.221354 2.225593 4.426090 0.000000 20 H 4.686932 5.029264 4.792400 5.749731 0.000000 21 H 4.094444 5.028385 5.748141 4.792445 2.278073 22 H 3.238367 3.233297 2.916891 4.417200 2.420574 23 H 2.195216 3.233114 4.416871 2.917012 3.395527 21 22 23 21 H 0.000000 22 H 3.392739 0.000000 23 H 2.419966 2.485625 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): 1.2934964 0.8918866 0.6671602 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 472.6940330506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000157 0.000000 0.000219 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138496872168 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.58D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005329184 0.000109441 -0.000407213 2 1 0.002098487 -0.000452027 0.002303090 3 6 0.005344327 -0.000116990 -0.000415986 4 1 0.002100842 0.000449298 0.002298121 5 6 0.036005689 0.012303364 -0.029227663 6 1 0.001365802 0.000782546 -0.001108367 7 6 0.035970964 -0.012291558 -0.029233516 8 1 0.001363088 -0.000781721 -0.001108116 9 6 -0.000177554 -0.000813347 -0.002403651 10 6 -0.000172941 0.000819586 -0.002403095 11 6 -0.029528959 -0.007444162 0.032651924 12 6 -0.029514194 0.007443147 0.032663062 13 1 -0.003916531 0.000809463 0.000330299 14 1 -0.003915930 -0.000806437 0.000329148 15 6 -0.008771247 0.000073850 0.006663623 16 6 -0.008780200 -0.000077584 0.006666271 17 8 -0.003928250 -0.000004026 -0.012192728 18 8 0.000877083 -0.002850506 -0.003666662 19 8 0.000885113 0.002846185 -0.003669321 20 1 -0.001700695 0.000114502 0.000139101 21 1 -0.001706358 -0.000115347 0.000137897 22 1 0.000385688 -0.001914827 0.000826775 23 1 0.000386594 0.001917150 0.000827008 ------------------------------------------------------------------- Cartesian Forces: Max 0.036005689 RMS 0.011537424 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 = 0.000009135 at pt 19 Maximum DWI gradient std dev = 0.001895293 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36445 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476306 -0.760897 -0.528840 2 1 0 -3.382350 -1.155016 -0.004212 3 6 0 -2.476228 0.762272 -0.527580 4 1 0 -3.381735 1.155613 -0.001434 5 6 0 -1.193699 -1.292928 0.108159 6 1 0 -1.184036 -2.407647 0.141612 7 6 0 -1.193005 1.292968 0.109294 8 1 0 -1.182645 2.407655 0.143726 9 6 0 -0.919305 0.671674 1.439323 10 6 0 -0.919813 -0.672969 1.438757 11 6 0 0.021304 -0.771958 -0.862991 12 6 0 0.021382 0.772206 -0.862644 13 1 0 -0.636250 1.300766 2.290193 14 1 0 -0.637258 -1.302989 2.289108 15 6 0 1.357247 1.140004 -0.239510 16 6 0 1.356940 -1.140087 -0.239546 17 8 0 2.060645 -0.000137 0.175262 18 8 0 1.871774 2.212043 0.038845 19 8 0 1.871066 -2.212260 0.039026 20 1 0 -2.516322 1.141348 -1.583393 21 1 0 -2.515492 -1.138182 -1.585340 22 1 0 -0.105120 1.234039 -1.867769 23 1 0 -0.104816 -1.233356 -1.868365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118695 0.000000 3 C 1.523170 2.184254 0.000000 4 H 2.184255 2.310631 1.118700 0.000000 5 C 1.527712 2.195869 2.504574 3.285554 0.000000 6 H 2.198012 2.534351 3.487975 4.188934 1.115263 7 C 2.504483 3.286143 1.527713 2.195829 2.585896 8 H 3.487925 4.189655 2.198020 2.534694 3.700770 9 C 2.889668 3.389275 2.510164 2.893706 2.388923 10 C 2.510347 2.894584 2.889434 3.388056 1.493270 11 C 2.519888 3.531160 2.950259 4.004807 1.640358 12 C 2.949623 4.004558 2.520005 3.531273 2.585277 13 H 3.947557 4.340071 3.408128 3.579148 3.435006 14 H 3.408341 3.580048 3.947258 4.338600 2.250837 15 C 4.288737 5.271268 3.862797 4.744984 3.542225 16 C 3.862804 4.745153 4.288952 5.270861 2.578763 17 O 4.653863 5.567060 4.653866 5.566550 3.502366 18 O 5.297777 6.240574 4.618203 5.358826 4.656904 19 O 4.618287 5.358919 5.297910 6.239881 3.200428 20 H 2.175366 2.918407 1.122518 1.803257 3.245978 21 H 1.122529 1.803244 2.175344 2.919012 2.153838 22 H 3.375651 4.463257 2.764204 3.771679 3.387456 23 H 2.764328 3.771396 3.376956 4.464392 2.257401 6 7 8 9 10 6 H 0.000000 7 C 3.700766 0.000000 8 H 4.815302 1.115267 0.000000 9 C 3.352067 1.493283 2.182097 0.000000 10 C 2.182087 2.388936 3.352078 1.344644 0.000000 11 C 2.266616 2.585305 3.545830 2.875669 2.488683 12 C 3.545846 1.640302 2.266529 2.488785 2.875904 13 H 4.320740 2.250857 2.476100 1.095379 2.168174 14 H 2.476080 3.435030 4.320762 2.168174 1.095380 15 C 4.380548 2.578536 2.864413 2.867142 3.359830 16 C 2.865056 3.541703 4.379824 3.358924 2.866794 17 O 4.040444 3.501815 4.039478 3.305947 3.306396 18 O 5.539862 3.200396 3.062473 3.481982 4.251589 19 O 3.063062 4.656188 5.538928 4.250186 3.481044 20 H 4.164852 2.153914 2.522928 3.450778 3.869623 21 H 2.523228 3.245187 4.164025 3.869364 3.450765 22 H 4.296923 2.257375 2.566037 3.451957 3.903014 23 H 2.565869 3.387861 4.297346 3.902991 3.451856 11 12 13 14 15 11 C 0.000000 12 C 1.544164 0.000000 13 H 3.830291 3.263776 0.000000 14 H 3.263652 3.830637 2.603755 0.000000 15 C 2.414347 1.519245 3.224791 4.042298 0.000000 16 C 1.519252 2.414296 4.041058 3.224509 2.280091 17 O 2.415076 2.415026 3.665859 3.666668 1.402400 18 O 3.625164 2.511924 3.491301 4.869741 1.221265 19 O 2.511916 3.625103 4.867827 3.490177 3.402832 20 H 3.258721 2.663774 4.308683 4.949942 4.100068 21 H 2.662938 3.256931 4.949724 4.308859 4.690362 22 H 2.247128 1.113359 4.192278 4.898908 2.190567 23 H 1.113361 2.247149 4.898755 4.192007 3.228566 16 17 18 19 20 16 C 0.000000 17 O 1.402410 0.000000 18 O 3.402842 2.224415 0.000000 19 O 1.221263 2.224408 4.424303 0.000000 20 H 4.691804 5.034330 4.799316 5.755702 0.000000 21 H 4.099621 5.033477 5.754136 4.799385 2.279530 22 H 3.228808 3.222995 2.915438 4.406603 2.429683 23 H 2.190544 3.222804 4.406261 2.915562 3.396437 21 22 23 21 H 0.000000 22 H 3.393684 0.000000 23 H 2.429098 2.467395 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): 1.2972696 0.8953559 0.6687574 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 473.1862068553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000180 0.000000 0.000247 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145396376157 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.49D-08 Max=7.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005584268 0.000088143 -0.000244516 2 1 0.002065227 -0.000367324 0.002241383 3 6 0.005598258 -0.000096605 -0.000253635 4 1 0.002067163 0.000364550 0.002236201 5 6 0.029983385 0.009715306 -0.023958025 6 1 0.001320504 0.000630555 -0.001061146 7 6 0.029950433 -0.009703163 -0.023958771 8 1 0.001317759 -0.000629665 -0.001060705 9 6 -0.000758136 -0.000538042 -0.002680520 10 6 -0.000753446 0.000545030 -0.002681184 11 6 -0.023410970 -0.005362507 0.027540428 12 6 -0.023397767 0.005362751 0.027547762 13 1 -0.003748278 0.000727095 0.000214355 14 1 -0.003747715 -0.000724188 0.000213210 15 6 -0.008537409 0.000110367 0.006800376 16 6 -0.008546168 -0.000114307 0.006803043 17 8 -0.003782492 -0.000004330 -0.012170780 18 8 0.000762922 -0.002733903 -0.003768490 19 8 0.000770557 0.002729249 -0.003770962 20 1 -0.001609083 0.000159065 0.000200594 21 1 -0.001614683 -0.000160241 0.000199605 22 1 0.000242435 -0.001720763 0.000805751 23 1 0.000243235 0.001722927 0.000806026 ------------------------------------------------------------------- Cartesian Forces: Max 0.029983385 RMS 0.009626690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010068 at pt 19 Maximum DWI gradient std dev = 0.002637904 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62321 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473335 -0.760856 -0.528892 2 1 0 -3.370037 -1.157002 0.009536 3 6 0 -2.473250 0.762227 -0.527637 4 1 0 -3.369410 1.157581 0.012281 5 6 0 -1.179754 -1.288611 0.097122 6 1 0 -1.176078 -2.404402 0.135279 7 6 0 -1.179076 1.288656 0.098258 8 1 0 -1.174705 2.404415 0.137396 9 6 0 -0.919918 0.671430 1.437864 10 6 0 -0.920423 -0.672721 1.437297 11 6 0 0.010804 -0.774203 -0.850081 12 6 0 0.010889 0.774451 -0.849730 13 1 0 -0.658817 1.305235 2.291691 14 1 0 -0.659822 -1.307442 2.290599 15 6 0 1.352910 1.140079 -0.235944 16 6 0 1.352599 -1.140165 -0.235979 17 8 0 2.059232 -0.000138 0.170514 18 8 0 1.872057 2.211017 0.037353 19 8 0 1.871352 -2.211236 0.037534 20 1 0 -2.525949 1.142531 -1.582086 21 1 0 -2.525153 -1.139374 -1.584038 22 1 0 -0.103915 1.224241 -1.863390 23 1 0 -0.103607 -1.223545 -1.863986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118441 0.000000 3 C 1.523083 2.185456 0.000000 4 H 2.185457 2.314585 1.118446 0.000000 5 C 1.530937 2.195981 2.503875 3.284151 0.000000 6 H 2.196643 2.526910 3.485635 4.184920 1.116450 7 C 2.503782 3.284726 1.530933 2.195936 2.577267 8 H 3.485588 4.185633 2.196650 2.527247 3.693249 9 C 2.886637 3.374369 2.506846 2.875525 2.388904 10 C 2.507031 2.876393 2.886401 3.373161 1.497546 11 C 2.504852 3.509353 2.938555 3.987644 1.606000 12 C 2.937936 3.987418 2.504963 3.509455 2.563275 13 H 3.939149 4.315270 3.396415 3.544690 3.437375 14 H 3.396633 3.545581 3.938845 4.313808 2.254335 15 C 4.282467 5.257668 3.855821 4.728872 3.524749 16 C 3.855832 4.729043 4.282671 5.257246 2.558477 17 O 4.648873 5.553486 4.648872 5.552973 3.486629 18 O 5.294818 6.230881 4.615182 5.346339 4.643761 19 O 4.615273 5.346434 5.294947 6.230181 3.188109 20 H 2.175975 2.921232 1.122172 1.803791 3.246910 21 H 1.122183 1.803779 2.175951 2.921816 2.158395 22 H 3.366845 4.454853 2.758884 3.766437 3.363846 23 H 2.759016 3.766175 3.368134 4.455964 2.237916 6 7 8 9 10 6 H 0.000000 7 C 3.693245 0.000000 8 H 4.808818 1.116454 0.000000 9 C 3.350087 1.497557 2.181598 0.000000 10 C 2.181589 2.388918 3.350100 1.344151 0.000000 11 C 2.244365 2.563308 3.533292 2.861955 2.471757 12 C 3.533304 1.605959 2.244290 2.471862 2.862192 13 H 4.321930 2.254350 2.472918 1.094945 2.170423 14 H 2.472902 3.437399 4.321952 2.170424 1.094946 15 C 4.370004 2.558266 2.850749 2.861296 3.354702 16 C 2.851374 3.524240 4.369293 3.353797 2.860941 17 O 4.031000 3.486095 4.030053 3.306435 3.306879 18 O 5.531981 3.188083 3.054533 3.482367 4.251321 19 O 3.055110 4.643064 5.531064 4.249926 3.481433 20 H 4.165600 2.158465 2.524842 3.452733 3.871631 21 H 2.525144 3.246132 4.164791 3.871393 3.452737 22 H 4.279166 2.237897 2.557841 3.445249 3.893544 23 H 2.557670 3.364252 4.279589 3.893521 3.445151 11 12 13 14 15 11 C 0.000000 12 C 1.548653 0.000000 13 H 3.826642 3.255575 0.000000 14 H 3.255449 3.826983 2.612678 0.000000 15 C 2.417207 1.520342 3.234697 4.052761 0.000000 16 C 1.520350 2.417153 4.051530 3.234411 2.280244 17 O 2.415957 2.415905 3.686622 3.687418 1.401498 18 O 3.628132 2.512885 3.508248 4.885394 1.221111 19 O 2.512880 3.628069 4.883498 3.507134 3.402188 20 H 3.262639 2.665965 4.303347 4.947977 4.105807 21 H 2.665168 3.260895 4.947788 4.303547 4.696024 22 H 2.243598 1.114898 4.192753 4.896332 2.185865 23 H 1.114900 2.243615 4.896186 4.192491 3.218491 16 17 18 19 20 16 C 0.000000 17 O 1.401509 0.000000 18 O 3.402200 2.223055 0.000000 19 O 1.221109 2.223046 4.422253 0.000000 20 H 4.697428 5.039959 4.806943 5.762566 0.000000 21 H 4.105389 5.039137 5.761032 4.807041 2.281906 22 H 3.218744 3.211709 2.913936 4.395189 2.439683 23 H 2.185839 3.211508 4.394833 2.914064 3.397871 21 22 23 21 H 0.000000 22 H 3.395159 0.000000 23 H 2.439127 2.447786 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): 1.3011608 0.8990265 0.6704360 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 473.7103474249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000214 0.000000 0.000288 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150952739365 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005499019 0.000030323 0.000046851 2 1 0.001906243 -0.000234042 0.002056148 3 6 0.005511358 -0.000039623 0.000037291 4 1 0.001907570 0.000231448 0.002050833 5 6 0.022051292 0.006308691 -0.017251712 6 1 0.001191513 0.000413196 -0.000939961 7 6 0.022023348 -0.006297204 -0.017247833 8 1 0.001188842 -0.000412313 -0.000939293 9 6 -0.001511497 -0.000271786 -0.002645141 10 6 -0.001506729 0.000279281 -0.002647244 11 6 -0.015680223 -0.002968966 0.020624668 12 6 -0.015670831 0.002971549 0.020628871 13 1 -0.003436398 0.000582778 0.000109027 14 1 -0.003435819 -0.000580141 0.000107911 15 6 -0.007742063 0.000172663 0.006600302 16 6 -0.007750215 -0.000176733 0.006602987 17 8 -0.003320760 -0.000004563 -0.011662350 18 8 0.000653774 -0.002425090 -0.003711098 19 8 0.000660693 0.002420161 -0.003713423 20 1 -0.001433690 0.000196835 0.000267898 21 1 -0.001439035 -0.000198425 0.000267314 22 1 0.000166433 -0.001434320 0.000678848 23 1 0.000167176 0.001436282 0.000679105 ------------------------------------------------------------------- Cartesian Forces: Max 0.022051292 RMS 0.007156778 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 = 0.000010169 at pt 19 Maximum DWI gradient std dev = 0.004181546 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 3.88183 # 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 -2.469368 -0.760855 -0.528671 2 1 0 -3.355008 -1.158402 0.026652 3 6 0 -2.469275 0.762218 -0.527424 4 1 0 -3.354371 1.158960 0.029350 5 6 0 -1.166494 -1.285275 0.086914 6 1 0 -1.166471 -2.401978 0.127845 7 6 0 -1.165834 1.285329 0.088055 8 1 0 -1.165121 2.401999 0.129969 9 6 0 -0.921465 0.671266 1.435960 10 6 0 -0.921967 -0.672551 1.435392 11 6 0 0.002106 -0.775592 -0.837585 12 6 0 0.002196 0.775843 -0.837232 13 1 0 -0.687019 1.310090 2.293287 14 1 0 -0.688019 -1.312275 2.292184 15 6 0 1.347665 1.140240 -0.231241 16 6 0 1.347348 -1.140328 -0.231274 17 8 0 2.057652 -0.000141 0.164282 18 8 0 1.872410 2.209830 0.035343 19 8 0 1.871709 -2.210052 0.035522 20 1 0 -2.537496 1.144513 -1.579750 21 1 0 -2.536746 -1.141373 -1.581707 22 1 0 -0.102509 1.213490 -1.858814 23 1 0 -0.102194 -1.212778 -1.859408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118386 0.000000 3 C 1.523074 2.186391 0.000000 4 H 2.186391 2.317364 1.118390 0.000000 5 C 1.533442 2.193017 2.503373 3.280916 0.000000 6 H 2.195869 2.519209 3.484080 4.180537 1.117453 7 C 2.503282 3.281475 1.533433 2.192969 2.570604 8 H 3.484037 4.181236 2.195874 2.519541 3.687526 9 C 2.882143 3.354991 2.501772 2.852268 2.389145 10 C 2.501957 2.853119 2.881903 3.353800 1.501204 11 C 2.490749 3.487645 2.927249 3.969888 1.574833 12 C 2.926650 3.969688 2.490850 3.487734 2.543244 13 H 3.927980 4.283602 3.381273 3.501859 3.440042 14 H 3.381493 3.502734 3.927669 4.282156 2.256741 15 C 4.274619 5.240744 3.847032 4.709289 3.507896 16 C 3.847046 4.709459 4.274809 5.240306 2.538041 17 O 4.642497 5.536912 4.642490 5.536399 3.471695 18 O 5.290947 6.218598 4.611129 5.331380 4.631777 19 O 4.611229 5.331474 5.291071 6.217893 3.176244 20 H 2.177117 2.924427 1.121693 1.804632 3.249814 21 H 1.121703 1.804622 2.177091 2.924986 2.163930 22 H 3.356983 4.445178 2.752785 3.760684 3.340920 23 H 2.752927 3.760450 3.358253 4.446257 2.219496 6 7 8 9 10 6 H 0.000000 7 C 3.687522 0.000000 8 H 4.803978 1.117457 0.000000 9 C 3.349033 1.501213 2.181838 0.000000 10 C 2.181829 2.389159 3.349046 1.343817 0.000000 11 C 2.223232 2.543283 3.520748 2.848752 2.455799 12 C 3.520754 1.574810 2.223171 2.455909 2.848989 13 H 4.324172 2.256751 2.469978 1.094564 2.173027 14 H 2.469966 3.440064 4.324191 2.173028 1.094565 15 C 4.358570 2.537849 2.834890 2.854549 3.348896 16 C 2.835492 3.507401 4.357875 3.347993 2.854186 17 O 4.020587 3.471182 4.019666 3.308034 3.308471 18 O 5.523779 3.176226 3.045075 3.483482 4.251682 19 O 3.045636 4.631102 5.522886 4.250298 3.482552 20 H 4.168116 2.163991 2.527415 3.453987 3.873337 21 H 2.527715 3.249059 4.167334 3.873126 3.454010 22 H 4.260333 2.219486 2.548913 3.438057 3.883355 23 H 2.548737 3.341329 4.260757 3.883334 3.437961 11 12 13 14 15 11 C 0.000000 12 C 1.551435 0.000000 13 H 3.824568 3.249705 0.000000 14 H 3.249577 3.824902 2.622365 0.000000 15 C 2.418386 1.519965 3.246849 4.065281 0.000000 16 C 1.519973 2.418332 4.064062 3.246556 2.280568 17 O 2.414607 2.414555 3.712490 3.713270 1.400353 18 O 3.629433 2.513047 3.529663 4.904523 1.220839 19 O 2.513047 3.629372 4.902651 3.528559 3.401505 20 H 3.269128 2.671571 4.295590 4.944517 4.112538 21 H 2.670821 3.267443 4.944364 4.295815 4.702995 22 H 2.238370 1.116301 4.194154 4.894190 2.181138 23 H 1.116304 2.238382 4.894053 4.193902 3.207758 16 17 18 19 20 16 C 0.000000 17 O 1.400365 0.000000 18 O 3.401519 2.221466 0.000000 19 O 1.220837 2.221454 4.419882 0.000000 20 H 4.704349 5.046510 4.815673 5.770901 0.000000 21 H 4.112159 5.045728 5.769408 4.815805 2.285887 22 H 3.208026 3.198767 2.912187 4.382543 2.451897 23 H 2.181110 3.198553 4.382167 2.912320 3.400842 21 22 23 21 H 0.000000 22 H 3.398187 0.000000 23 H 2.451379 2.426267 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): 1.3050936 0.9029206 0.6721847 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 474.2636083824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000273 0.000000 0.000358 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) = -0.154879477449 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004845329 -0.000077862 0.000514440 2 1 0.001555673 -0.000043288 0.001672692 3 6 0.004855449 0.000067883 0.000504230 4 1 0.001556154 0.000041279 0.001667473 5 6 0.012907439 0.002453656 -0.009709974 6 1 0.000943807 0.000152017 -0.000715369 7 6 0.012888117 -0.002444203 -0.009703073 8 1 0.000941396 -0.000151260 -0.000714500 9 6 -0.002494368 -0.000011095 -0.002151442 10 6 -0.002489574 0.000018643 -0.002155060 11 6 -0.007256613 -0.000685292 0.012317786 12 6 -0.007253047 0.000691304 0.012320498 13 1 -0.002903039 0.000340727 0.000015086 14 1 -0.002902360 -0.000338573 0.000014086 15 6 -0.006071243 0.000256951 0.005812088 16 6 -0.006078014 -0.000260931 0.005814571 17 8 -0.002282306 -0.000004574 -0.010326727 18 8 0.000580956 -0.001798100 -0.003372800 19 8 0.000586506 0.001793059 -0.003375028 20 1 -0.001134463 0.000211934 0.000334980 21 1 -0.001139236 -0.000214007 0.000335102 22 1 0.000171353 -0.001021081 0.000450409 23 1 0.000172084 0.001022813 0.000450533 ------------------------------------------------------------------- Cartesian Forces: Max 0.012907439 RMS 0.004392387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008437 at pt 33 Maximum DWI gradient std dev = 0.007697706 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13992 # 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 -2.463903 -0.760998 -0.527545 2 1 0 -3.336945 -1.157802 0.048492 3 6 0 -2.463798 0.762348 -0.526312 4 1 0 -3.336302 1.158334 0.051110 5 6 0 -1.155127 -1.284230 0.078716 6 1 0 -1.154833 -2.401600 0.119458 7 6 0 -1.154486 1.284294 0.079866 8 1 0 -1.153516 2.401631 0.121597 9 6 0 -0.925660 0.671238 1.433636 10 6 0 -0.926155 -0.672514 1.433062 11 6 0 -0.002814 -0.775644 -0.826889 12 6 0 -0.002723 0.775905 -0.826532 13 1 0 -0.724943 1.314592 2.295845 14 1 0 -0.725932 -1.316751 2.294726 15 6 0 1.341562 1.140599 -0.224798 16 6 0 1.341237 -1.140692 -0.224828 17 8 0 2.056440 -0.000145 0.155435 18 8 0 1.873016 2.208652 0.032422 19 8 0 1.872319 -2.208879 0.032599 20 1 0 -2.551553 1.147893 -1.575294 21 1 0 -2.550868 -1.144788 -1.577246 22 1 0 -0.099409 1.202411 -1.854827 23 1 0 -0.099083 -1.201674 -1.855423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118693 0.000000 3 C 1.523346 2.186266 0.000000 4 H 2.186266 2.316138 1.118698 0.000000 5 C 1.534347 2.185687 2.503430 3.274814 0.000000 6 H 2.196328 2.512704 3.484391 4.175717 1.118113 7 C 2.503346 3.275354 1.534333 2.185638 2.568525 8 H 3.484354 4.176394 2.196332 2.513028 3.686111 9 C 2.874669 3.328409 2.493104 2.821319 2.390045 10 C 2.493287 2.822135 2.874426 3.327252 1.503621 11 C 2.479269 3.468250 2.917569 3.952631 1.551323 12 C 2.916997 3.952458 2.479356 3.468322 2.528175 13 H 3.911980 4.240976 3.360530 3.447093 3.443049 14 H 3.360747 3.447930 3.911661 4.239563 2.257424 15 C 4.264890 5.219747 3.835981 4.686027 3.493618 16 C 3.836000 4.686191 4.265061 5.219295 2.518844 17 O 4.634528 5.517264 4.634514 5.516758 3.459612 18 O 5.285948 6.202980 4.605642 5.314181 4.622988 19 O 4.605751 5.314268 5.286065 6.202274 3.165838 20 H 2.179294 2.927413 1.121030 1.805860 3.255914 21 H 1.121039 1.805854 2.179269 2.927938 2.170195 22 H 3.347758 4.435636 2.747534 3.756596 3.322125 23 H 2.747695 3.756404 3.349000 4.436677 2.205208 6 7 8 9 10 6 H 0.000000 7 C 3.686107 0.000000 8 H 4.803232 1.118116 0.000000 9 C 3.349913 1.503626 2.183489 0.000000 10 C 2.183481 2.390057 3.349925 1.343752 0.000000 11 C 2.206004 2.528221 3.509817 2.838148 2.443475 12 C 3.509815 1.551315 2.205960 2.443589 2.838382 13 H 4.327996 2.257429 2.468336 1.094347 2.175653 14 H 2.468328 3.443066 4.328012 2.175654 1.094347 15 C 4.347146 2.518675 2.817021 2.847981 3.343414 16 C 2.817586 3.493141 4.346476 3.342516 2.847606 17 O 4.010056 3.459124 4.009176 3.313227 3.313651 18 O 5.516328 3.165827 3.033989 3.487066 4.254206 19 O 3.034524 4.622342 5.515469 4.252841 3.486140 20 H 4.173957 2.170243 2.530969 3.453170 3.873758 21 H 2.531263 3.255203 4.173218 3.873585 3.453214 22 H 4.242714 2.205205 2.540772 3.432029 3.874153 23 H 2.540588 3.322539 4.243141 3.874138 3.431938 11 12 13 14 15 11 C 0.000000 12 C 1.551550 0.000000 13 H 3.826489 3.249773 0.000000 14 H 3.249642 3.826813 2.631344 0.000000 15 C 2.416992 1.517296 3.264101 4.081802 0.000000 16 C 1.517304 2.416945 4.080602 3.263792 2.281291 17 O 2.409748 2.409702 3.747796 3.748548 1.398901 18 O 3.628110 2.511765 3.559750 4.929607 1.220387 19 O 2.511773 3.628061 4.927768 3.558654 3.401023 20 H 3.279660 2.682452 4.283690 4.938057 4.120707 21 H 2.681768 3.278060 4.937953 4.283938 4.712019 22 H 2.231298 1.117428 4.199042 4.894640 2.176513 23 H 1.117431 2.231305 4.894520 4.198800 3.196973 16 17 18 19 20 16 C 0.000000 17 O 1.398914 0.000000 18 O 3.401040 2.219811 0.000000 19 O 1.220385 2.219795 4.417531 0.000000 20 H 4.713299 5.054404 4.825637 5.781338 0.000000 21 H 4.120380 5.053679 5.779909 4.825813 2.292682 22 H 3.197263 3.183548 2.909414 4.368866 2.468627 23 H 2.176483 3.183316 4.368462 2.909555 3.407866 21 22 23 21 H 0.000000 22 H 3.405297 0.000000 23 H 2.468171 2.404086 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): 1.3085671 0.9067250 0.6737721 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 474.7879289343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000383 0.000000 0.000483 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157168737583 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003271402 -0.000202803 0.001070297 2 1 0.000964555 0.000149780 0.001016539 3 6 0.003278844 0.000192731 0.001059171 4 1 0.000963968 -0.000150570 0.001012018 5 6 0.004947709 -0.000541167 -0.003280943 6 1 0.000562687 -0.000055400 -0.000378473 7 6 0.004938048 0.000547352 -0.003273822 8 1 0.000560815 0.000055913 -0.000377620 9 6 -0.003595588 0.000203612 -0.001055392 10 6 -0.003590917 -0.000196945 -0.001059981 11 6 -0.000876668 0.000474989 0.004549436 12 6 -0.000877852 -0.000466137 0.004552587 13 1 -0.002062654 -0.000009295 -0.000086339 14 1 -0.002061763 0.000010720 -0.000087006 15 6 -0.003184526 0.000316967 0.003985852 16 6 -0.003188865 -0.000320285 0.003987295 17 8 -0.000340742 -0.000003976 -0.007646765 18 8 0.000599056 -0.000744148 -0.002550953 19 8 0.000601893 0.000739590 -0.002553234 20 1 -0.000679208 0.000162197 0.000369253 21 1 -0.000682962 -0.000164626 0.000370533 22 1 0.000226050 -0.000485910 0.000188837 23 1 0.000226715 0.000487410 0.000188708 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646765 RMS 0.002110457 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 = 0.000004325 at pt 33 Maximum DWI gradient std dev = 0.015611621 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39585 # 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 -2.458032 -0.761414 -0.524344 2 1 0 -3.320750 -1.153840 0.070933 3 6 0 -2.457912 0.762740 -0.523143 4 1 0 -3.320115 1.154358 0.073417 5 6 0 -1.147627 -1.286546 0.074417 6 1 0 -1.143468 -2.404184 0.112926 7 6 0 -1.147006 1.286623 0.075582 8 1 0 -1.142200 2.404225 0.115086 9 6 0 -0.936489 0.671361 1.432068 10 6 0 -0.936971 -0.672621 1.431483 11 6 0 -0.002346 -0.774869 -0.820625 12 6 0 -0.002258 0.775153 -0.820260 13 1 0 -0.772356 1.316046 2.300901 14 1 0 -0.773319 -1.318178 2.299759 15 6 0 1.337544 1.141207 -0.218147 16 6 0 1.337211 -1.141306 -0.218177 17 8 0 2.058459 -0.000152 0.143889 18 8 0 1.874455 2.208482 0.028597 19 8 0 1.873759 -2.208717 0.028769 20 1 0 -2.565055 1.151991 -1.568131 21 1 0 -2.564468 -1.148965 -1.570045 22 1 0 -0.092850 1.195199 -1.852444 23 1 0 -0.092509 -1.194419 -1.853052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119212 0.000000 3 C 1.524154 2.184192 0.000000 4 H 2.184191 2.308200 1.119216 0.000000 5 C 1.533441 2.177173 2.504695 3.267678 0.000000 6 H 2.198382 2.511110 3.487370 4.171639 1.118308 7 C 2.504626 3.268186 1.533428 2.177131 2.573170 8 H 3.487342 4.172272 2.198388 2.511417 3.691000 9 C 2.862776 3.296778 2.479099 2.785838 2.391903 10 C 2.479268 2.786587 2.862532 3.295690 1.504297 11 C 2.473531 3.456920 2.912480 3.940662 1.540968 12 C 2.911946 3.940511 2.473595 3.456969 2.522483 13 H 3.890932 4.191349 3.335037 3.388053 3.445511 14 H 3.335237 3.388816 3.890611 4.190012 2.256824 15 C 4.256773 5.201010 3.826454 4.666794 3.486496 16 C 3.826477 4.666941 4.256919 5.200557 2.506218 17 O 4.628687 5.502018 4.628666 5.501538 3.455232 18 O 5.281711 6.188470 4.600434 5.300636 4.620639 19 O 4.600547 5.300704 5.281812 6.187778 3.159313 20 H 2.182215 2.928219 1.120266 1.806877 3.263974 21 H 1.120275 1.806875 2.182194 2.928698 2.175000 22 H 3.344588 4.431332 2.747286 3.758437 3.314273 23 H 2.747482 3.758312 3.345783 4.432323 2.199295 6 7 8 9 10 6 H 0.000000 7 C 3.690997 0.000000 8 H 4.808409 1.118310 0.000000 9 C 3.352902 1.504300 2.186224 0.000000 10 C 2.186217 2.391907 3.352909 1.343982 0.000000 11 C 2.197350 2.522535 3.504491 2.835283 2.440486 12 C 3.504480 1.540968 2.197321 2.440603 2.835505 13 H 4.331866 2.256828 2.469555 1.094271 2.176644 14 H 2.469545 3.445518 4.331877 2.176644 1.094271 15 C 4.339911 2.506075 2.802747 2.848718 3.344349 16 C 2.803259 3.486039 4.339278 3.343469 2.848324 17 O 4.004081 3.454774 4.003258 3.328671 3.329072 18 O 5.512863 3.159313 3.024236 3.497696 4.262976 19 O 3.024723 4.620023 5.512050 4.261642 3.496770 20 H 4.182492 2.175036 2.534922 3.447380 3.870084 21 H 2.535194 3.263338 4.181826 3.869960 3.447438 22 H 4.233442 2.199293 2.536544 3.431349 3.871107 23 H 2.536359 3.314689 4.233871 3.871105 3.431263 11 12 13 14 15 11 C 0.000000 12 C 1.550022 0.000000 13 H 3.835201 3.259948 0.000000 14 H 3.259813 3.835504 2.634225 0.000000 15 C 2.414463 1.513804 3.290570 4.104165 0.000000 16 C 1.513815 2.414435 4.103000 3.290232 2.282513 17 O 2.403621 2.403588 3.794547 3.795252 1.397673 18 O 3.625458 2.509391 3.600752 4.960466 1.219932 19 O 2.509415 3.625433 4.958675 3.599649 3.401541 20 H 3.292268 2.696154 4.267328 4.926726 4.129510 21 H 2.695560 3.290795 4.926679 4.267580 4.722098 22 H 2.225760 1.118056 4.210298 4.901112 2.172526 23 H 1.118060 2.225763 4.901016 4.210067 3.189532 16 17 18 19 20 16 C 0.000000 17 O 1.397685 0.000000 18 O 3.401560 2.219283 0.000000 19 O 1.219931 2.219263 4.417199 0.000000 20 H 4.723269 5.063134 4.834766 5.792022 0.000000 21 H 4.129251 5.062490 5.790695 4.834992 2.300956 22 H 3.189852 3.168965 2.904367 4.358113 2.488875 23 H 2.172496 3.168709 4.357671 2.904524 3.420571 21 22 23 21 H 0.000000 22 H 3.418150 0.000000 23 H 2.488522 2.389618 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): 1.3101006 0.9086270 0.6741595 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 475.0436438852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000536 0.000000 0.000612 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) = -0.158293885171 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001159278 -0.000182878 0.001027435 2 1 0.000360336 0.000131053 0.000350645 3 6 0.001164310 0.000174521 0.001015949 4 1 0.000358950 -0.000130530 0.000347542 5 6 0.001355415 -0.000845234 -0.000487735 6 1 0.000211057 -0.000061421 -0.000091198 7 6 0.001350378 0.000847992 -0.000483617 8 1 0.000209834 0.000061706 -0.000090730 9 6 -0.003895383 0.000238624 0.000167481 10 6 -0.003890823 -0.000234184 0.000163960 11 6 0.000644632 0.000189975 0.001076763 12 6 0.000643767 -0.000182468 0.001080413 13 1 -0.001143447 -0.000220265 -0.000172719 14 1 -0.001142410 0.000220922 -0.000172814 15 6 -0.000166715 0.000197251 0.001346749 16 6 -0.000168674 -0.000198883 0.001345630 17 8 0.001695835 -0.000002481 -0.004278345 18 8 0.000704530 0.000164257 -0.001396310 19 8 0.000703193 -0.000167056 -0.001399142 20 1 -0.000239719 0.000041878 0.000261539 21 1 -0.000242304 -0.000043959 0.000263950 22 1 0.000163853 -0.000094335 0.000062431 23 1 0.000164106 0.000095514 0.000062121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278345 RMS 0.001061658 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 = 0.000000379 at pt 21 Maximum DWI gradient std dev = 0.029875312 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64818 # 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 -2.455258 -0.761845 -0.521049 2 1 0 -3.313213 -1.151060 0.083522 3 6 0 -2.455121 0.763141 -0.519904 4 1 0 -3.312606 1.151599 0.085825 5 6 0 -1.144219 -1.288735 0.073854 6 1 0 -1.136748 -2.406383 0.111005 7 6 0 -1.143621 1.288820 0.075030 8 1 0 -1.135537 2.406431 0.113181 9 6 0 -0.953805 0.671448 1.433486 10 6 0 -0.954264 -0.672693 1.432891 11 6 0 0.000253 -0.774470 -0.816267 12 6 0 0.000342 0.774782 -0.815885 13 1 0 -0.817685 1.315208 2.307501 14 1 0 -0.818601 -1.317317 2.306340 15 6 0 1.339634 1.141582 -0.216014 16 6 0 1.339294 -1.141684 -0.216056 17 8 0 2.066328 -0.000158 0.132053 18 8 0 1.877437 2.209546 0.024940 19 8 0 1.876730 -2.209788 0.025099 20 1 0 -2.572234 1.153867 -1.562648 21 1 0 -2.571772 -1.150956 -1.564472 22 1 0 -0.087518 1.192949 -1.849484 23 1 0 -0.087178 -1.192115 -1.850115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119411 0.000000 3 C 1.524986 2.182798 0.000000 4 H 2.182799 2.302660 1.119414 0.000000 5 C 1.533084 2.173380 2.506234 3.264548 0.000000 6 H 2.200561 2.512686 3.490277 4.170639 1.118290 7 C 2.506178 3.264998 1.533075 2.173349 2.577555 8 H 3.490256 4.171198 2.200569 2.512963 3.695386 9 C 2.851122 3.272728 2.465378 2.758746 2.393152 10 C 2.465525 2.759397 2.850895 3.271759 1.504185 11 C 2.473226 3.454055 2.912205 3.936819 1.538376 12 C 2.911721 3.936680 2.473265 3.454084 2.521857 13 H 3.872530 4.154061 3.313638 3.344734 3.446204 14 H 3.313809 3.345393 3.872230 4.152866 2.256289 15 C 4.256440 5.195663 3.825667 4.662032 3.487118 16 C 3.825693 4.662152 4.256556 5.195234 2.504698 17 O 4.631571 5.501490 4.631542 5.501056 3.459976 18 O 5.281999 6.183846 4.600001 5.297123 4.622854 19 O 4.600102 5.297152 5.282070 6.183189 3.158615 20 H 2.183705 2.927732 1.119686 1.807102 3.268589 21 H 1.119693 1.807102 2.183688 2.928152 2.177384 22 H 3.345467 4.431252 2.749193 3.761426 3.312794 23 H 2.749427 3.761374 3.346586 4.432183 2.197346 6 7 8 9 10 6 H 0.000000 7 C 3.695384 0.000000 8 H 4.812815 1.118292 0.000000 9 C 3.354918 1.504187 2.187783 0.000000 10 C 2.187777 2.393152 3.354922 1.344142 0.000000 11 C 2.194481 2.521908 3.503145 2.839418 2.445439 12 C 3.503129 1.538380 2.194462 2.445556 2.839622 13 H 4.333202 2.256293 2.471202 1.094010 2.176085 14 H 2.471190 3.446206 4.333209 2.176084 1.094010 15 C 4.339063 2.504583 2.799051 2.863867 3.357447 16 C 2.799503 3.486681 4.338469 3.356597 2.863458 17 O 4.006252 3.459550 4.005493 3.356484 3.356853 18 O 5.513577 3.158645 3.020690 3.516487 4.278804 19 O 3.021106 4.622258 5.512803 4.277500 3.515547 20 H 4.187734 2.177415 2.537995 3.439311 3.863600 21 H 2.538230 3.268040 4.187158 3.863512 3.439368 22 H 4.230791 2.197339 2.534352 3.435157 3.873739 23 H 2.534173 3.313199 4.231208 3.873750 3.435079 11 12 13 14 15 11 C 0.000000 12 C 1.549252 0.000000 13 H 3.846258 3.273648 0.000000 14 H 3.273512 3.846536 2.632526 0.000000 15 C 2.413607 1.512643 3.324500 4.131154 0.000000 16 C 1.512657 2.413593 4.130039 3.324130 2.283266 17 O 2.401569 2.401545 3.844515 3.845159 1.397428 18 O 3.624335 2.507792 3.643297 4.991210 1.219770 19 O 2.507828 3.624327 4.989472 3.642166 3.402688 20 H 3.300494 2.705459 4.252356 4.914372 4.137183 21 H 2.704971 3.299185 4.914363 4.252584 4.730028 22 H 2.223955 1.118440 4.222395 4.909867 2.169706 23 H 1.118442 2.223955 4.909794 4.222176 3.186255 16 17 18 19 20 16 C 0.000000 17 O 1.397440 0.000000 18 O 3.402708 2.220349 0.000000 19 O 1.219770 2.220327 4.419334 0.000000 20 H 4.731059 5.071494 4.840916 5.799000 0.000000 21 H 4.136998 5.070947 5.797816 4.841181 2.304824 22 H 3.186595 3.160545 2.899652 4.353269 2.501523 23 H 2.169681 3.160275 4.352798 2.899831 3.429544 21 22 23 21 H 0.000000 22 H 3.427337 0.000000 23 H 2.501298 2.385064 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): 1.3098451 0.9067749 0.6726468 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 474.9045308027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000660 0.000000 0.000533 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.158889557149 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167408 -0.000069970 0.000282928 2 1 0.000069386 0.000026207 0.000073419 3 6 0.000170651 0.000064420 0.000272463 4 1 0.000068255 -0.000025428 0.000071153 5 6 0.000266674 -0.000178534 0.000235493 6 1 0.000055268 -0.000007314 0.000004504 7 6 0.000262858 0.000179203 0.000236262 8 1 0.000054449 0.000007445 0.000004612 9 6 -0.002988790 0.000133229 0.000630428 10 6 -0.002984394 -0.000130834 0.000629180 11 6 0.000414763 0.000059607 0.000853181 12 6 0.000415192 -0.000055063 0.000856047 13 1 -0.000610764 -0.000134128 -0.000105644 14 1 -0.000609837 0.000134345 -0.000105373 15 6 0.000747772 0.000018541 0.000010946 16 6 0.000746806 -0.000018488 0.000007834 17 8 0.002099366 -0.000001168 -0.002659520 18 8 0.000838243 0.000218886 -0.000774418 19 8 0.000834395 -0.000220169 -0.000778233 20 1 -0.000052229 0.000004857 0.000067281 21 1 -0.000054035 -0.000006394 0.000069474 22 1 0.000044367 -0.000022031 0.000059147 23 1 0.000044194 0.000022781 0.000058838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988790 RMS 0.000733976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 35 Maximum DWI gradient std dev = 0.031688696 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25339 NET REACTION COORDINATE UP TO THIS POINT = 4.90158 # 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 -2.454680 -0.762092 -0.521042 2 1 0 -3.312124 -1.150394 0.084965 3 6 0 -2.454528 0.763358 -0.519967 4 1 0 -3.311557 1.150977 0.087069 5 6 0 -1.144113 -1.289246 0.076014 6 1 0 -1.134949 -2.406873 0.112583 7 6 0 -1.143539 1.289334 0.077189 8 1 0 -1.133798 2.406923 0.114763 9 6 0 -0.971714 0.671463 1.437578 10 6 0 -0.972143 -0.672695 1.436981 11 6 0 0.002187 -0.774200 -0.809895 12 6 0 0.002281 0.774539 -0.809497 13 1 0 -0.854716 1.314881 2.314347 14 1 0 -0.855570 -1.316966 2.313179 15 6 0 1.344422 1.141691 -0.216773 16 6 0 1.344078 -1.141790 -0.216837 17 8 0 2.076820 -0.000163 0.119460 18 8 0 1.882168 2.210289 0.021378 19 8 0 1.881440 -2.210536 0.021515 20 1 0 -2.572735 1.154478 -1.562144 21 1 0 -2.572403 -1.151696 -1.563847 22 1 0 -0.086031 1.191391 -1.844055 23 1 0 -0.085714 -1.190507 -1.844709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119479 0.000000 3 C 1.525450 2.182627 0.000000 4 H 2.182629 2.301372 1.119482 0.000000 5 C 1.533608 2.172471 2.507103 3.263835 0.000000 6 H 2.201926 2.513880 3.491672 4.170919 1.118263 7 C 2.507054 3.264214 1.533602 2.172450 2.578580 8 H 3.491653 4.171391 2.201935 2.514121 3.696387 9 C 2.844374 3.259792 2.457471 2.743843 2.393316 10 C 2.457593 2.744386 2.844179 3.258971 1.503975 11 C 2.473819 3.453542 2.912661 3.935956 1.537567 12 C 2.912233 3.935824 2.473835 3.453557 2.521421 13 H 3.861753 4.133591 3.301047 3.320195 3.446065 14 H 3.301189 3.320744 3.861493 4.132575 2.255866 15 C 4.260299 5.198858 3.829763 4.665892 3.491130 16 C 3.829787 4.665980 4.260385 5.198468 2.509701 17 O 4.639534 5.510439 4.639498 5.510062 3.469587 18 O 5.285596 6.186995 4.603651 5.301060 4.626891 19 O 4.603727 5.301041 5.285628 6.186379 3.163182 20 H 2.184278 2.927815 1.119411 1.807145 3.270521 21 H 1.119416 1.807145 2.184264 2.928169 2.179009 22 H 3.343195 4.428628 2.747034 3.759639 3.310553 23 H 2.747296 3.759651 3.344220 4.429489 2.195253 6 7 8 9 10 6 H 0.000000 7 C 3.696386 0.000000 8 H 4.813797 1.118264 0.000000 9 C 3.355356 1.503977 2.188134 0.000000 10 C 2.188130 2.393317 3.355360 1.344158 0.000000 11 C 2.193095 2.521464 3.502143 2.844215 2.451138 12 C 3.502129 1.537572 2.193082 2.451252 2.844407 13 H 4.333330 2.255870 2.471561 1.093800 2.175779 14 H 2.471553 3.446067 4.333335 2.175780 1.093800 15 C 4.341436 2.509614 2.802196 2.884870 3.375407 16 C 2.802592 3.490709 4.340875 3.374591 2.884449 17 O 4.013447 3.469193 4.012749 3.388521 3.388855 18 O 5.516294 3.163255 3.023812 3.538114 4.296816 19 O 3.024144 4.626304 5.515550 4.295538 3.537152 20 H 4.189888 2.179036 2.539917 3.434371 3.859430 21 H 2.540111 3.270057 4.189402 3.859361 3.434421 22 H 4.228021 2.195243 2.532252 3.438586 3.876236 23 H 2.532081 3.310935 4.228417 3.876253 3.438514 11 12 13 14 15 11 C 0.000000 12 C 1.548740 0.000000 13 H 3.854793 3.284024 0.000000 14 H 3.283890 3.855050 2.631847 0.000000 15 C 2.413302 1.512437 3.357494 4.157598 0.000000 16 C 1.512451 2.413293 4.156539 3.357100 2.283481 17 O 2.401444 2.401424 3.891115 3.891695 1.397602 18 O 3.623882 2.507132 3.681032 5.018874 1.219750 19 O 2.507169 3.623879 5.017190 3.679867 3.403322 20 H 3.303922 2.709527 4.243171 4.906610 4.141775 21 H 2.709144 3.302790 4.906612 4.243367 4.734528 22 H 2.222795 1.118872 4.230653 4.915957 2.167190 23 H 1.118873 2.222794 4.915900 4.230449 3.183490 16 17 18 19 20 16 C 0.000000 17 O 1.397612 0.000000 18 O 3.403340 2.221173 0.000000 19 O 1.219750 2.221152 4.420826 0.000000 20 H 4.735411 5.077337 4.844424 5.802669 0.000000 21 H 4.141661 5.076891 5.801646 4.844712 2.306174 22 H 3.183831 3.154856 2.896861 4.350219 2.502904 23 H 2.167174 3.154588 4.349742 2.897058 3.429879 21 22 23 21 H 0.000000 22 H 3.427917 0.000000 23 H 2.502801 2.381898 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): 1.3093994 0.9028119 0.6703353 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 474.6074041444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000667 0.000000 0.000351 Rot= 1.000000 0.000001 0.000120 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) = -0.159297939711 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.59D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041381 -0.000022010 -0.000202410 2 1 -0.000009441 0.000002598 -0.000030707 3 6 0.000043406 0.000018222 -0.000211130 4 1 -0.000009932 -0.000002052 -0.000032671 5 6 -0.000124660 -0.000004717 0.000442328 6 1 -0.000000180 0.000002747 0.000032453 7 6 -0.000127783 0.000004869 0.000441589 8 1 -0.000000799 -0.000002696 0.000032387 9 6 -0.002088638 0.000062844 0.000635805 10 6 -0.002084897 -0.000060958 0.000635825 11 6 0.000173362 0.000028871 0.000916004 12 6 0.000174102 -0.000025876 0.000917962 13 1 -0.000352312 -0.000058843 -0.000027939 14 1 -0.000351576 0.000058963 -0.000027596 15 6 0.000618610 -0.000011411 -0.000111721 16 6 0.000617904 0.000011860 -0.000114947 17 8 0.001664701 -0.000000651 -0.002180964 18 8 0.000883523 0.000055127 -0.000604942 19 8 0.000879890 -0.000056068 -0.000609584 20 1 0.000024033 0.000004088 -0.000017157 21 1 0.000022708 -0.000005409 -0.000015780 22 1 0.000003439 -0.000016214 0.000066695 23 1 0.000003159 0.000016716 0.000066500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180964 RMS 0.000573193 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 = 0.000000047 at pt 71 Maximum DWI gradient std dev = 0.020791572 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15845 # 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 -2.454235 -0.762237 -0.523861 2 1 0 -3.314051 -1.150284 0.078970 3 6 0 -2.454069 0.763472 -0.522859 4 1 0 -3.313525 1.150917 0.080878 5 6 0 -1.145908 -1.289334 0.079883 6 1 0 -1.136122 -2.406932 0.116422 7 6 0 -1.145360 1.289423 0.081047 8 1 0 -1.135032 2.406984 0.118591 9 6 0 -0.988242 0.671455 1.442897 10 6 0 -0.988641 -0.672669 1.442304 11 6 0 0.003024 -0.774083 -0.801683 12 6 0 0.003125 0.774445 -0.801271 13 1 0 -0.884669 1.314782 2.321305 14 1 0 -0.885460 -1.316836 2.320142 15 6 0 1.348997 1.141819 -0.217674 16 6 0 1.348648 -1.141914 -0.217766 17 8 0 2.087226 -0.000168 0.105781 18 8 0 1.888146 2.210386 0.017456 19 8 0 1.887397 -2.210640 0.017557 20 1 0 -2.568049 1.154728 -1.565354 21 1 0 -2.567840 -1.152079 -1.566931 22 1 0 -0.086523 1.189718 -1.836848 23 1 0 -0.086237 -1.188789 -1.837522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119495 0.000000 3 C 1.525709 2.182712 0.000000 4 H 2.182715 2.301202 1.119498 0.000000 5 C 1.534294 2.172597 2.507707 3.263953 0.000000 6 H 2.202818 2.514745 3.492438 4.171407 1.118238 7 C 2.507664 3.264261 1.534290 2.172585 2.578757 8 H 3.492421 4.171793 2.202828 2.514947 3.696536 9 C 2.841258 3.253985 2.453836 2.737137 2.393190 10 C 2.453934 2.737577 2.841099 3.253311 1.503729 11 C 2.472943 3.452545 2.911893 3.934976 1.537104 12 C 2.911523 3.934853 2.472940 3.452547 2.521090 13 H 3.856491 4.123896 3.294879 3.308430 3.445815 14 H 3.294995 3.308875 3.856277 4.123059 2.255516 15 C 4.264242 5.204398 3.834005 4.672080 3.496226 16 C 3.834028 4.672139 4.264297 5.204048 2.516573 17 O 4.647803 5.522435 4.647763 5.522113 3.480773 18 O 5.290160 6.193605 4.608723 5.308849 4.632216 19 O 4.608771 5.308784 5.290152 6.193033 3.170746 20 H 2.184586 2.928037 1.119317 1.807160 3.271502 21 H 1.119320 1.807159 2.184574 2.928329 2.180074 22 H 3.337683 4.422998 2.741082 3.754027 3.307847 23 H 2.741362 3.754092 3.338606 4.423785 2.193046 6 7 8 9 10 6 H 0.000000 7 C 3.696536 0.000000 8 H 4.813916 1.118239 0.000000 9 C 3.355276 1.503731 2.188011 0.000000 10 C 2.188009 2.393196 3.355281 1.344125 0.000000 11 C 2.192434 2.521121 3.501608 2.847864 2.455435 12 C 3.501600 1.537108 2.192425 2.455546 2.848047 13 H 4.333116 2.255518 2.471343 1.093708 2.175642 14 H 2.471340 3.445821 4.333122 2.175644 1.093708 15 C 4.345235 2.516513 2.807867 2.905413 3.392999 16 C 2.808208 3.495820 4.344706 3.392221 2.904986 17 O 4.022760 3.480412 4.022125 3.420156 3.420455 18 O 5.520473 3.170863 3.031251 3.560028 4.314870 19 O 3.031496 4.631639 5.519758 4.313626 3.559052 20 H 4.190967 2.180098 2.541133 3.432043 3.857450 21 H 2.541289 3.271118 4.190567 3.857392 3.432084 22 H 4.225259 2.193034 2.530780 3.440701 3.877518 23 H 2.530618 3.308199 4.225628 3.877534 3.440635 11 12 13 14 15 11 C 0.000000 12 C 1.548528 0.000000 13 H 3.860623 3.290991 0.000000 14 H 3.290862 3.860862 2.631619 0.000000 15 C 2.413170 1.512257 3.386088 4.180704 0.000000 16 C 1.512271 2.413160 4.179706 3.385678 2.283732 17 O 2.401320 2.401302 3.933167 3.933684 1.397762 18 O 3.623773 2.507099 3.714610 5.043466 1.219756 19 O 2.507132 3.623768 5.041845 3.713423 3.403555 20 H 3.303622 2.709128 4.238574 4.902736 4.142422 21 H 2.708842 3.302664 4.902739 4.238736 4.735406 22 H 2.221734 1.119334 4.235908 4.919521 2.164426 23 H 1.119335 2.221732 4.919472 4.235719 3.180493 16 17 18 19 20 16 C 0.000000 17 O 1.397771 0.000000 18 O 3.403572 2.221257 0.000000 19 O 1.219756 2.221239 4.421026 0.000000 20 H 4.736145 5.079180 4.845346 5.803646 0.000000 21 H 4.142369 5.078829 5.802780 4.845646 2.306807 22 H 3.180825 3.148781 2.894741 4.347139 2.496579 23 H 2.164416 3.148522 4.346668 2.894948 3.424258 21 22 23 21 H 0.000000 22 H 3.422543 0.000000 23 H 2.496582 2.378508 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): 1.3090230 0.8984101 0.6679687 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 474.2942094214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000582 0.000000 0.000221 Rot= 1.000000 0.000001 0.000150 0.000000 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) = -0.159612090070 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.33D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062854 -0.000013666 -0.000344147 2 1 -0.000016773 0.000000939 -0.000068528 3 6 0.000064024 0.000010882 -0.000350877 4 1 -0.000016818 -0.000000657 -0.000070191 5 6 -0.000223795 0.000008903 0.000446395 6 1 -0.000016191 0.000002335 0.000037378 7 6 -0.000226411 -0.000008689 0.000444972 8 1 -0.000016684 -0.000002308 0.000037203 9 6 -0.001493065 0.000032259 0.000534325 10 6 -0.001490172 -0.000030086 0.000534878 11 6 0.000059221 0.000011704 0.000835167 12 6 0.000059876 -0.000009685 0.000836472 13 1 -0.000223244 -0.000028523 0.000004142 14 1 -0.000222699 0.000028689 0.000004467 15 6 0.000438208 -0.000014158 -0.000061844 16 6 0.000437688 0.000014407 -0.000064653 17 8 0.001171253 -0.000000482 -0.001775506 18 8 0.000782902 -0.000024379 -0.000521131 19 8 0.000780494 0.000023307 -0.000526270 20 1 0.000051756 -0.000000145 -0.000028671 21 1 0.000050810 -0.000000993 -0.000027951 22 1 -0.000006479 -0.000013277 0.000062232 23 1 -0.000006755 0.000013623 0.000062136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775506 RMS 0.000450351 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 = 0.000000031 at pt 47 Maximum DWI gradient std dev = 0.013819855 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41666 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453463 -0.762345 -0.528063 2 1 0 -3.317083 -1.150344 0.069291 3 6 0 -2.453286 0.763547 -0.527131 4 1 0 -3.316595 1.151021 0.071016 5 6 0 -1.148483 -1.289401 0.084585 6 1 0 -1.138572 -2.406964 0.121395 7 6 0 -1.147960 1.289493 0.085729 8 1 0 -1.137544 2.407019 0.123536 9 6 0 -1.003784 0.671445 1.448684 10 6 0 -1.004152 -0.672631 1.448099 11 6 0 0.003255 -0.774064 -0.792603 12 6 0 0.003364 0.774447 -0.792179 13 1 0 -0.910838 1.314698 2.328301 14 1 0 -0.911567 -1.316705 2.327154 15 6 0 1.353111 1.141986 -0.218355 16 6 0 1.352759 -1.142079 -0.218479 17 8 0 2.096891 -0.000173 0.091959 18 8 0 1.894670 2.210154 0.013078 19 8 0 1.893905 -2.210418 0.013131 20 1 0 -2.560463 1.154790 -1.570330 21 1 0 -2.560359 -1.152274 -1.571784 22 1 0 -0.087832 1.187976 -1.828829 23 1 0 -0.087584 -1.187010 -1.829516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119470 0.000000 3 C 1.525892 2.182851 0.000000 4 H 2.182856 2.301365 1.119472 0.000000 5 C 1.534959 2.173107 2.508246 3.264437 0.000000 6 H 2.203521 2.515496 3.493021 4.171999 1.118213 7 C 2.508210 3.264685 1.534957 2.173101 2.578894 8 H 3.493006 4.172309 2.203531 2.515662 3.696641 9 C 2.839868 3.251614 2.452220 2.734421 2.393036 10 C 2.452298 2.734770 2.839742 3.251070 1.503465 11 C 2.470948 3.450955 2.910209 3.933598 1.536727 12 C 2.909895 3.933487 2.470931 3.450948 2.520899 13 H 3.853909 4.119414 3.291870 3.302998 3.445586 14 H 3.291963 3.303351 3.853737 4.118736 2.255214 15 C 4.267599 5.210396 3.837606 4.678672 3.501626 16 C 3.837625 4.678707 4.267629 5.210084 2.523838 17 O 4.655219 5.534846 4.655175 5.534575 3.492079 18 O 5.294795 6.201490 4.614025 5.318121 4.638187 19 O 4.614046 5.318017 5.294754 6.200962 3.179545 20 H 2.184760 2.928220 1.119295 1.807143 3.272078 21 H 1.119297 1.807142 2.184750 2.928456 2.180770 22 H 3.330459 4.415729 2.733117 3.746423 3.305076 23 H 2.733405 3.746528 3.331280 4.416438 2.190838 6 7 8 9 10 6 H 0.000000 7 C 3.696641 0.000000 8 H 4.813984 1.118214 0.000000 9 C 3.355066 1.503467 2.187721 0.000000 10 C 2.187721 2.393045 3.355072 1.344077 0.000000 11 C 2.192150 2.520919 3.501432 2.850788 2.458842 12 C 3.501430 1.536731 2.192144 2.458947 2.850960 13 H 4.332789 2.255214 2.470942 1.093682 2.175532 14 H 2.470944 3.445596 4.332796 2.175536 1.093681 15 C 4.349593 2.523803 2.814349 2.924958 3.409779 16 C 2.814636 3.501240 4.349101 3.409046 2.924533 17 O 4.032583 3.491754 4.032015 3.450502 3.450766 18 O 5.525402 3.179701 3.040605 3.581847 4.332772 19 O 3.040767 4.637628 5.524726 4.331576 3.580874 20 H 4.191634 2.180789 2.542038 3.430935 3.856487 21 H 2.542161 3.271766 4.191310 3.856437 3.430967 22 H 4.222680 2.190824 2.529760 3.442072 3.878113 23 H 2.529608 3.305395 4.223017 3.878128 3.442012 11 12 13 14 15 11 C 0.000000 12 C 1.548511 0.000000 13 H 3.865040 3.296215 0.000000 14 H 3.296094 3.865262 2.631403 0.000000 15 C 2.413114 1.512011 3.411855 4.201611 0.000000 16 C 1.512023 2.413104 4.200680 3.411438 2.284065 17 O 2.400973 2.400957 3.971971 3.972426 1.397867 18 O 3.623829 2.507336 3.746062 5.066424 1.219767 19 O 2.507364 3.623823 5.064883 3.744876 3.403624 20 H 3.301210 2.706176 4.236291 4.900768 4.140539 21 H 2.705972 3.300411 4.900769 4.236422 4.733989 22 H 2.220735 1.119806 4.239708 4.921804 2.161495 23 H 1.119806 2.220733 4.921761 4.239537 3.177368 16 17 18 19 20 16 C 0.000000 17 O 1.397875 0.000000 18 O 3.403639 2.220960 0.000000 19 O 1.219767 2.220946 4.420573 0.000000 20 H 4.734598 5.078198 4.844501 5.802876 0.000000 21 H 4.140535 5.077929 5.802155 4.844801 2.307064 22 H 3.177686 3.142315 2.892712 4.343867 2.486328 23 H 2.161492 3.142067 4.343410 2.892924 3.415602 21 22 23 21 H 0.000000 22 H 3.414123 0.000000 23 H 2.486413 2.374987 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): 1.3086440 0.8940544 0.6656983 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 473.9927275864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000513 0.000000 0.000157 Rot= 1.000000 0.000001 0.000165 0.000000 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) = -0.159853328058 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.09D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070582 -0.000013907 -0.000312272 2 1 -0.000006974 0.000002563 -0.000069819 3 6 0.000071148 0.000011803 -0.000317156 4 1 -0.000006801 -0.000002476 -0.000071120 5 6 -0.000206286 0.000010088 0.000367541 6 1 -0.000016712 0.000002184 0.000031868 7 6 -0.000208396 -0.000009717 0.000365727 8 1 -0.000017087 -0.000002153 0.000031608 9 6 -0.001072971 0.000021485 0.000407210 10 6 -0.001070850 -0.000018898 0.000408023 11 6 0.000027648 0.000006352 0.000665688 12 6 0.000028136 -0.000005159 0.000666437 13 1 -0.000151895 -0.000017677 0.000007816 14 1 -0.000151503 0.000017909 0.000008125 15 6 0.000316865 -0.000013043 -0.000029623 16 6 0.000316574 0.000012909 -0.000032031 17 8 0.000773949 -0.000000424 -0.001312346 18 8 0.000608887 -0.000043155 -0.000437985 19 8 0.000607779 0.000042022 -0.000443379 20 1 0.000050932 -0.000003305 -0.000017355 21 1 0.000050306 0.000002383 -0.000017039 22 1 -0.000006543 -0.000010059 0.000050052 23 1 -0.000006788 0.000010274 0.000050030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312346 RMS 0.000336440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.013325495 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67538 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452427 -0.762442 -0.532752 2 1 0 -3.320352 -1.150461 0.058223 3 6 0 -2.452243 0.763608 -0.531891 4 1 0 -3.319901 1.151174 0.059775 5 6 0 -1.151294 -1.289473 0.089635 6 1 0 -1.141427 -2.406998 0.126833 7 6 0 -1.150799 1.289573 0.090748 8 1 0 -1.140463 2.407061 0.128920 9 6 0 -1.019016 0.671443 1.454632 10 6 0 -1.019354 -0.672583 1.454063 11 6 0 0.003304 -0.774079 -0.783155 12 6 0 0.003422 0.774477 -0.782724 13 1 0 -0.935780 1.314622 2.335275 14 1 0 -0.936446 -1.316556 2.334156 15 6 0 1.357021 1.142163 -0.218879 16 6 0 1.356669 -1.142259 -0.219040 17 8 0 2.105877 -0.000181 0.078666 18 8 0 1.901466 2.209830 0.008115 19 8 0 1.900695 -2.210109 0.008098 20 1 0 -2.551650 1.154779 -1.575883 21 1 0 -2.551633 -1.152400 -1.577218 22 1 0 -0.089364 1.186205 -1.820466 23 1 0 -0.089164 -1.185212 -1.821161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119421 0.000000 3 C 1.526050 2.183004 0.000000 4 H 2.183009 2.301635 1.119423 0.000000 5 C 1.535602 2.173735 2.508765 3.265043 0.000000 6 H 2.204164 2.516209 3.493551 4.172629 1.118187 7 C 2.508736 3.265239 1.535603 2.173733 2.579047 8 H 3.493538 4.172874 2.204172 2.516343 3.696759 9 C 2.839083 3.250453 2.451308 2.733101 2.392886 10 C 2.451369 2.733374 2.838984 3.250022 1.503205 11 C 2.468492 3.449097 2.908148 3.932025 1.536389 12 C 2.907886 3.931927 2.468466 3.449084 2.520767 13 H 3.852271 4.116769 3.289973 3.299796 3.445382 14 H 3.290046 3.300071 3.852136 4.116231 2.254943 15 C 4.270589 5.216391 3.840804 4.685225 3.507090 16 C 3.840818 4.685239 4.270598 5.216117 2.531172 17 O 4.661868 5.546849 4.661825 5.546624 3.503079 18 O 5.299370 6.209787 4.619301 5.327860 4.644471 19 O 4.619299 5.327729 5.299306 6.209308 3.188864 20 H 2.184881 2.928367 1.119292 1.807097 3.272509 21 H 1.119294 1.807097 2.184873 2.928555 2.181316 22 H 3.322574 4.407807 2.724373 3.738034 3.302297 23 H 2.724655 3.738164 3.323290 4.408433 2.188637 6 7 8 9 10 6 H 0.000000 7 C 3.696759 0.000000 8 H 4.814059 1.118187 0.000000 9 C 3.354822 1.503207 2.187381 0.000000 10 C 2.187381 2.392898 3.354829 1.344026 0.000000 11 C 2.192011 2.520778 3.501391 2.853483 2.461966 12 C 3.501393 1.536393 2.192008 2.462063 2.853641 13 H 4.332431 2.254942 2.470491 1.093682 2.175431 14 H 2.470497 3.445394 4.332438 2.175436 1.093681 15 C 4.354113 2.531158 2.821057 2.944107 3.426251 16 C 2.821289 3.506733 4.353668 3.425576 2.943698 17 O 4.042285 3.502792 4.041790 3.479844 3.480073 18 O 5.530677 3.189047 3.050709 3.603923 4.350891 19 O 3.050798 4.643944 5.530054 4.349771 3.602983 20 H 4.192162 2.181332 2.542835 3.430248 3.855873 21 H 2.542929 3.272259 4.191905 3.855831 3.430273 22 H 4.220180 2.188622 2.528913 3.443182 3.878468 23 H 2.528774 3.302579 4.220482 3.878480 3.443129 11 12 13 14 15 11 C 0.000000 12 C 1.548556 0.000000 13 H 3.868999 3.300875 0.000000 14 H 3.300764 3.869200 2.631178 0.000000 15 C 2.413077 1.511736 3.436623 4.221763 0.000000 16 C 1.511747 2.413067 4.220914 3.436214 2.284422 17 O 2.400514 2.400501 4.009073 4.009465 1.397951 18 O 3.623926 2.507635 3.777173 5.089166 1.219778 19 O 2.507659 3.623919 5.087737 3.776024 3.403648 20 H 3.297984 2.702244 4.234825 4.899468 4.137551 21 H 2.702104 3.297330 4.899468 4.234929 4.731563 22 H 2.219755 1.120285 4.243005 4.923642 2.158484 23 H 1.120284 2.219753 4.923605 4.242853 3.174182 16 17 18 19 20 16 C 0.000000 17 O 1.397958 0.000000 18 O 3.403661 2.220565 0.000000 19 O 1.219778 2.220554 4.419939 0.000000 20 H 4.732056 5.075827 4.842770 5.801278 0.000000 21 H 4.137580 5.075625 5.800686 4.843056 2.307180 22 H 3.174480 3.135809 2.890488 4.340383 2.474603 23 H 2.158487 3.135577 4.339950 2.890698 3.405812 21 22 23 21 H 0.000000 22 H 3.404558 0.000000 23 H 2.474740 2.371417 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): 1.3082407 0.8897738 0.6634873 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 473.6999466475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000481 0.000000 0.000135 Rot= 1.000000 0.000001 0.000171 0.000000 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) = -0.160025858026 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.88D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058950 -0.000013688 -0.000217505 2 1 0.000003080 0.000003750 -0.000054404 3 6 0.000059126 0.000012120 -0.000220864 4 1 0.000003346 -0.000003791 -0.000055346 5 6 -0.000151568 0.000012147 0.000260174 6 1 -0.000012322 0.000002333 0.000022507 7 6 -0.000153132 -0.000011652 0.000258151 8 1 -0.000012578 -0.000002288 0.000022192 9 6 -0.000716850 0.000019001 0.000269963 10 6 -0.000715405 -0.000016146 0.000270907 11 6 0.000024239 0.000005087 0.000463933 12 6 0.000024537 -0.000004612 0.000464213 13 1 -0.000100148 -0.000014448 -0.000001234 14 1 -0.000099879 0.000014715 -0.000000922 15 6 0.000220958 -0.000009784 -0.000008967 16 6 0.000220910 0.000009239 -0.000010960 17 8 0.000446916 -0.000000360 -0.000840907 18 8 0.000415920 -0.000041609 -0.000339418 19 8 0.000415879 0.000040582 -0.000344881 20 1 0.000037805 -0.000004548 -0.000003517 21 1 0.000037436 0.000003852 -0.000003428 22 1 -0.000003508 -0.000006726 0.000035140 23 1 -0.000003712 0.000006827 0.000035175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840907 RMS 0.000225562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 47 Maximum DWI gradient std dev = 0.018356810 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93418 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483111 -0.760740 -0.527806 2 1 0 -3.460904 -1.127986 -0.105492 3 6 0 -2.483124 0.762118 -0.526501 4 1 0 -3.460397 1.128614 -0.102310 5 6 0 -1.398442 -1.361209 0.298242 6 1 0 -1.239348 -2.445556 0.180802 7 6 0 -1.397599 1.361203 0.299439 8 1 0 -1.237755 2.445543 0.182989 9 6 0 -0.928923 0.702723 1.421866 10 6 0 -0.929462 -0.704014 1.421281 11 6 0 0.207403 -0.697694 -1.049983 12 6 0 0.207428 0.697991 -1.049712 13 1 0 -0.419050 1.250510 2.229220 14 1 0 -0.420168 -1.252903 2.228259 15 6 0 1.386275 1.139543 -0.254344 16 6 0 1.386042 -1.139608 -0.254391 17 8 0 2.073633 -0.000115 0.208595 18 8 0 1.867619 2.219626 0.046512 19 8 0 1.866878 -2.219869 0.046728 20 1 0 -2.430930 1.146564 -1.579527 21 1 0 -2.429626 -1.143379 -1.581439 22 1 0 -0.239277 1.355484 -1.799970 23 1 0 -0.239050 -1.354919 -1.800616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126632 0.000000 3 C 1.522858 2.169284 0.000000 4 H 2.169284 2.256602 1.126642 0.000000 5 C 1.489774 2.114509 2.522945 3.257502 0.000000 6 H 2.210809 2.598705 3.512325 4.217571 1.102230 7 C 2.522956 3.258413 1.489780 2.114388 2.722412 8 H 3.512320 4.218498 2.210937 2.599200 3.811885 9 C 2.891097 3.477822 2.493030 2.985440 2.396413 10 C 2.493187 2.986467 2.890893 3.476418 1.383135 11 C 2.741443 3.812308 3.105481 4.205501 2.199250 12 C 3.104719 4.205046 2.741702 3.812605 2.938725 13 H 3.988316 4.512316 3.477489 3.834147 3.392486 14 H 3.477621 3.835111 3.988082 4.510672 2.166499 15 C 4.319491 5.353409 3.897276 4.849068 3.783352 16 C 3.897261 4.849247 4.319844 5.353124 2.847430 17 O 4.678114 5.657018 4.678183 5.656517 3.730404 18 O 5.304835 6.294662 4.624028 5.440608 4.853133 19 O 4.624019 5.440648 5.305031 6.293998 3.385686 20 H 2.178680 2.899518 1.122224 1.800638 3.298632 21 H 1.122237 1.800608 2.178686 2.900390 2.154992 22 H 3.336405 4.406559 2.647386 3.648169 3.623062 23 H 2.647434 3.647642 3.337826 4.407863 2.397798 6 7 8 9 10 6 H 0.000000 7 C 3.811893 0.000000 8 H 4.891100 1.102227 0.000000 9 C 3.398273 1.383146 2.160466 0.000000 10 C 2.160505 2.396414 3.398253 1.406738 0.000000 11 C 2.581268 2.938712 3.672688 3.059811 2.720230 12 C 3.672767 2.199130 2.581094 2.720297 3.060057 13 H 4.304626 2.166533 2.507078 1.100846 2.175650 14 H 2.507101 3.392531 4.304658 2.175678 1.100851 15 C 4.464995 2.847062 2.963516 2.891476 3.401332 16 C 2.964383 3.782782 4.464182 3.400454 2.891225 17 O 4.117863 3.729731 4.116696 3.313813 3.314312 18 O 5.606711 3.385633 3.116570 3.466013 4.273328 19 O 3.117298 4.852293 5.605656 4.271891 3.465073 20 H 4.173961 2.155077 2.493487 3.385465 3.831957 21 H 2.493576 3.297834 4.173023 3.831454 3.385241 22 H 4.401307 2.397762 2.473320 3.358859 3.885144 23 H 2.473076 3.623505 4.401774 3.885127 3.358715 11 12 13 14 15 11 C 0.000000 12 C 1.395685 0.000000 13 H 3.865374 3.383659 0.000000 14 H 3.383634 3.865871 2.503413 0.000000 15 C 2.323407 1.489046 3.072394 3.892345 0.000000 16 C 1.489109 2.323454 3.890931 3.072260 2.279151 17 O 2.356576 2.356567 3.443902 3.444933 1.409111 18 O 3.531200 2.504659 3.306397 4.696004 1.220159 19 O 2.504726 3.531269 4.693855 3.305251 3.406945 20 H 3.262285 2.728160 4.308714 4.929487 4.040694 21 H 2.726720 3.259974 4.928919 4.308563 4.640475 22 H 2.231040 1.093036 4.034564 4.802399 2.253443 23 H 1.093031 2.231063 4.802108 4.034235 3.354844 16 17 18 19 20 16 C 0.000000 17 O 1.409107 0.000000 18 O 3.406892 2.235166 0.000000 19 O 1.220180 2.235231 4.439496 0.000000 20 H 4.642396 4.980295 4.719426 5.696379 0.000000 21 H 4.039851 4.979018 5.694413 4.719079 2.289944 22 H 3.354990 3.349856 2.931765 4.541952 2.212597 23 H 2.253463 3.349765 4.541730 2.931851 3.333262 21 22 23 21 H 0.000000 22 H 3.330121 0.000000 23 H 2.211654 2.710404 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): 1.2556968 0.8559510 0.6498568 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4205673788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= 0.005017 -0.000003 -0.004307 Rot= 0.999999 -0.000004 -0.001134 0.000001 Ang= -0.13 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) = -0.522429537835E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=9.72D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.31D-08 Max=7.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.29D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=4.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174231 0.000008875 0.000137857 2 1 -0.000110140 0.000076526 -0.000224191 3 6 0.000176141 0.000001234 0.000139778 4 1 -0.000113977 -0.000075862 -0.000232908 5 6 -0.006270632 -0.002257125 0.005891000 6 1 -0.000234292 -0.000037634 0.000132433 7 6 -0.006273780 0.002251969 0.005915186 8 1 -0.000241088 0.000037058 0.000119999 9 6 -0.000275165 0.001953822 -0.000925003 10 6 -0.000283223 -0.001958487 -0.000931958 11 6 0.005581202 0.001758454 -0.006371210 12 6 0.005552890 -0.001780060 -0.006404369 13 1 0.000409646 -0.000148650 -0.000274707 14 1 0.000410834 0.000152841 -0.000276102 15 6 0.000864525 0.000029780 0.000135713 16 6 0.000845903 -0.000049603 0.000126705 17 8 0.000617236 -0.000014577 0.001068670 18 8 -0.000228862 0.000186528 0.000128263 19 8 -0.000239486 -0.000133098 0.000108212 20 1 0.000213519 0.000028186 0.000050978 21 1 0.000203970 -0.000027561 0.000050770 22 1 -0.000388012 -0.000035604 0.000816163 23 1 -0.000391440 0.000032990 0.000818717 ------------------------------------------------------------------- Cartesian Forces: Max 0.006404369 RMS 0.002166279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011853 at pt 1 Maximum DWI gradient std dev = 0.031871263 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 0.25881 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482880 -0.760692 -0.527510 2 1 0 -3.464278 -1.126392 -0.111131 3 6 0 -2.482882 0.762079 -0.526220 4 1 0 -3.463826 1.127067 -0.108132 5 6 0 -1.411516 -1.365616 0.311127 6 1 0 -1.245619 -2.447677 0.184406 7 6 0 -1.410688 1.365606 0.312361 8 1 0 -1.244080 2.447653 0.186484 9 6 0 -0.929702 0.706996 1.419435 10 6 0 -0.930251 -0.708284 1.418835 11 6 0 0.219578 -0.692648 -1.062821 12 6 0 0.219595 0.692914 -1.062585 13 1 0 -0.407971 1.247910 2.223853 14 1 0 -0.409072 -1.250282 2.222883 15 6 0 1.388090 1.139489 -0.254318 16 6 0 1.387829 -1.139558 -0.254376 17 8 0 2.074579 -0.000127 0.210364 18 8 0 1.867296 2.219983 0.046792 19 8 0 1.866560 -2.220193 0.046987 20 1 0 -2.425599 1.147053 -1.578637 21 1 0 -2.424480 -1.143884 -1.580523 22 1 0 -0.252394 1.360829 -1.786900 23 1 0 -0.252211 -1.360325 -1.787487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127054 0.000000 3 C 1.522771 2.168354 0.000000 4 H 2.168356 2.253461 1.127061 0.000000 5 C 1.488982 2.109351 2.525086 3.255953 0.000000 6 H 2.209877 2.599151 3.512597 4.217205 1.102014 7 C 2.525098 3.256782 1.488980 2.109287 2.731222 8 H 3.512533 4.218015 2.209918 2.599619 3.818978 9 C 2.890859 3.482531 2.490176 2.988597 2.399211 10 C 2.490313 2.989465 2.890651 3.481256 1.375034 11 C 2.755806 3.829444 3.115680 4.217851 2.236311 12 C 3.114907 4.217352 2.756057 3.829760 2.963976 13 H 3.988699 4.520008 3.479107 3.845908 3.390596 14 H 3.479230 3.846720 3.988465 4.518511 2.161714 15 C 4.320848 5.357256 3.898819 4.854133 3.799088 16 C 3.898786 4.854239 4.321172 5.357008 2.864826 17 O 4.679033 5.661340 4.679099 5.660914 3.745341 18 O 5.304552 6.296733 4.623622 5.444202 4.865902 19 O 4.623616 5.444194 5.304730 6.296129 3.397919 20 H 2.178908 2.898444 1.122082 1.800194 3.303495 21 H 1.122089 1.800167 2.178912 2.899206 2.157221 22 H 3.325955 4.394390 2.631139 3.631281 3.630259 23 H 2.631157 3.630739 3.327354 4.395660 2.397540 6 7 8 9 10 6 H 0.000000 7 C 3.818998 0.000000 8 H 4.895331 1.102012 0.000000 9 C 3.402508 1.375037 2.156129 0.000000 10 C 2.156099 2.399192 3.402516 1.415280 0.000000 11 C 2.604324 2.964001 3.683009 3.072693 2.735135 12 C 3.683090 2.236251 2.604156 2.735235 3.072938 13 H 4.303297 2.161734 2.507855 1.100854 2.178881 14 H 2.507779 3.390604 4.303358 2.178880 1.100856 15 C 4.471763 2.864509 2.972191 2.891480 3.404175 16 C 2.973004 3.798518 4.470950 3.403286 2.891215 17 O 4.124911 3.744692 4.123797 3.314752 3.315251 18 O 5.612150 3.397892 3.122821 3.463593 4.275923 19 O 3.123507 4.865053 5.611091 4.274474 3.462656 20 H 4.174058 2.157240 2.490622 3.379319 3.829253 21 H 2.490896 3.302775 4.173104 3.828821 3.379144 22 H 4.401961 2.397617 2.461478 3.341680 3.875235 23 H 2.461210 3.630720 4.402393 3.875198 3.341466 11 12 13 14 15 11 C 0.000000 12 C 1.385562 0.000000 13 H 3.868050 3.391539 0.000000 14 H 3.391461 3.868532 2.498192 0.000000 15 C 2.318582 1.489330 3.062503 3.882953 0.000000 16 C 1.489336 2.318605 3.881561 3.062340 2.279047 17 O 2.354064 2.354076 3.431441 3.432440 1.409228 18 O 3.525569 2.505509 3.295658 4.686146 1.219743 19 O 2.505517 3.525598 4.684013 3.294504 3.406932 20 H 3.263055 2.733058 4.305801 4.925967 4.037090 21 H 2.731789 3.260861 4.925471 4.305704 4.637704 22 H 2.227963 1.092481 4.015357 4.787568 2.255877 23 H 1.092483 2.227975 4.787275 4.014945 3.360099 16 17 18 19 20 16 C 0.000000 17 O 1.409225 0.000000 18 O 3.406920 2.235757 0.000000 19 O 1.219744 2.235768 4.440176 0.000000 20 H 4.639450 4.976761 4.714038 5.692419 0.000000 21 H 4.036383 4.975640 5.690615 4.713837 2.290938 22 H 3.360193 3.355006 2.931494 4.547178 2.193603 23 H 2.255859 3.354923 4.547032 2.931529 3.324782 21 22 23 21 H 0.000000 22 H 3.321767 0.000000 23 H 2.192814 2.721154 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): 1.2530598 0.8534700 0.6485643 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1604118177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000128 0.000000 0.000116 Rot= 1.000000 0.000001 -0.000040 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) = -0.540862581865E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.24D-09 Max=1.06D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=3.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039579 -0.000008013 0.000356562 2 1 -0.000230629 0.000118966 -0.000416614 3 6 0.000043874 0.000009676 0.000345930 4 1 -0.000231218 -0.000117102 -0.000421308 5 6 -0.010119854 -0.003586312 0.009261749 6 1 -0.000491814 -0.000150150 0.000303286 7 6 -0.010123035 0.003587068 0.009275511 8 1 -0.000491540 0.000149590 0.000303298 9 6 -0.000371994 0.002572916 -0.001318531 10 6 -0.000374201 -0.002570666 -0.001324231 11 6 0.009027474 0.002638015 -0.010070883 12 6 0.009031915 -0.002645043 -0.010079357 13 1 0.000671751 -0.000197200 -0.000392239 14 1 0.000671307 0.000196964 -0.000392177 15 6 0.001594531 -0.000069496 -0.000107231 16 6 0.001591565 0.000070148 -0.000107794 17 8 0.000987272 -0.000001193 0.001959691 18 8 -0.000374124 0.000327354 0.000317618 19 8 -0.000367833 -0.000322828 0.000309419 20 1 0.000376006 0.000030097 0.000080397 21 1 0.000372250 -0.000031625 0.000081572 22 1 -0.000615282 0.000103675 0.001016604 23 1 -0.000615999 -0.000104841 0.001018730 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123035 RMS 0.003438825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012862 at pt 19 Maximum DWI gradient std dev = 0.023152271 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51753 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483027 -0.760683 -0.526978 2 1 0 -3.468614 -1.124671 -0.118107 3 6 0 -2.483023 0.762072 -0.525701 4 1 0 -3.468177 1.125377 -0.115165 5 6 0 -1.424970 -1.370243 0.323654 6 1 0 -1.254464 -2.450584 0.190021 7 6 0 -1.424144 1.370233 0.324904 8 1 0 -1.252918 2.450559 0.192102 9 6 0 -0.930251 0.710526 1.417529 10 6 0 -0.930803 -0.711811 1.416922 11 6 0 0.231833 -0.688652 -1.076019 12 6 0 0.231854 0.688911 -1.075795 13 1 0 -0.396989 1.245373 2.218451 14 1 0 -0.398097 -1.247751 2.217485 15 6 0 1.390401 1.139345 -0.254711 16 6 0 1.390139 -1.139414 -0.254769 17 8 0 2.075567 -0.000127 0.212474 18 8 0 1.866935 2.220362 0.047191 19 8 0 1.866204 -2.220569 0.047379 20 1 0 -2.419390 1.147380 -1.577549 21 1 0 -2.418317 -1.144231 -1.579410 22 1 0 -0.263480 1.365720 -1.775104 23 1 0 -0.263313 -1.365240 -1.775676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127406 0.000000 3 C 1.522756 2.167331 0.000000 4 H 2.167333 2.250050 1.127412 0.000000 5 C 1.488160 2.105217 2.527380 3.255053 0.000000 6 H 2.208895 2.599124 3.513229 4.216771 1.101847 7 C 2.527398 3.255865 1.488158 2.105156 2.740476 8 H 3.513164 4.217559 2.208933 2.599594 3.826935 9 C 2.890792 3.488468 2.487951 2.993713 2.402271 10 C 2.488078 2.994537 2.890589 3.487236 1.368564 11 C 2.770758 3.847209 3.126963 4.231314 2.273467 12 C 3.126197 4.230805 2.771014 3.847537 2.990592 13 H 3.989135 4.528961 3.480731 3.859061 3.389461 14 H 3.480840 3.859820 3.988907 4.527514 2.157793 15 C 4.322925 5.362318 3.901178 4.860602 3.815607 16 C 3.901148 4.860697 4.323245 5.362089 2.883175 17 O 4.680386 5.666730 4.680449 5.666322 3.760763 18 O 5.304571 6.299575 4.623521 5.448740 4.879089 19 O 4.623523 5.448730 5.304748 6.299000 3.410456 20 H 2.179095 2.897078 1.122005 1.799724 3.307849 21 H 1.122011 1.799698 2.179101 2.897817 2.158581 22 H 3.317499 4.384128 2.617589 3.617077 3.638590 23 H 2.617607 3.616540 3.318887 4.385387 2.399304 6 7 8 9 10 6 H 0.000000 7 C 3.826961 0.000000 8 H 4.901144 1.101844 0.000000 9 C 3.406539 1.368566 2.152557 0.000000 10 C 2.152527 2.402248 3.406542 1.422337 0.000000 11 C 2.629894 2.990628 3.696926 3.086409 2.750821 12 C 3.697007 2.273431 2.629737 2.750931 3.086654 13 H 4.302312 2.157813 2.508222 1.100866 2.181278 14 H 2.508143 3.389466 4.302371 2.181276 1.100868 15 C 4.481148 2.882869 2.984303 2.892352 3.407217 16 C 2.985118 3.815041 4.480330 3.406328 2.892087 17 O 4.134532 3.760121 4.133412 3.315438 3.315939 18 O 5.619721 3.410432 3.131689 3.461457 4.277983 19 O 3.132383 4.878245 5.618657 4.276540 3.460527 20 H 4.174530 2.158589 2.488091 3.373258 3.826139 21 H 2.488372 3.307162 4.173599 3.825716 3.373083 22 H 4.405445 2.399416 2.454743 3.326676 3.866586 23 H 2.454449 3.639063 4.405881 3.866545 3.326439 11 12 13 14 15 11 C 0.000000 12 C 1.377563 0.000000 13 H 3.871615 3.399581 0.000000 14 H 3.399497 3.872105 2.493125 0.000000 15 C 2.314821 1.489732 3.053283 3.874108 0.000000 16 C 1.489736 2.314839 3.872706 3.053124 2.278759 17 O 2.352368 2.352379 3.418881 3.419890 1.409295 18 O 3.521011 2.505978 3.284863 4.676361 1.219355 19 O 2.505985 3.521036 4.674222 3.283717 3.406856 20 H 3.263668 2.736978 4.302246 4.921846 4.032923 21 H 2.735736 3.261510 4.921353 4.302141 4.634208 22 H 2.225870 1.091998 3.997598 4.773796 2.257911 23 H 1.091999 2.225884 4.773491 3.997162 3.364677 16 17 18 19 20 16 C 0.000000 17 O 1.409291 0.000000 18 O 3.406847 2.236385 0.000000 19 O 1.219355 2.236393 4.440931 0.000000 20 H 4.635913 4.972484 4.707828 5.687687 0.000000 21 H 4.032250 4.971400 5.685921 4.707660 2.291612 22 H 3.364755 3.359635 2.930842 4.551755 2.175925 23 H 2.257889 3.359559 4.551630 2.930864 3.316803 21 22 23 21 H 0.000000 22 H 3.313831 0.000000 23 H 2.175180 2.730960 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): 1.2501046 0.8507130 0.6471420 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8563166195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000141 0.000000 0.000113 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.565012192858E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.97D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.37D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350527 -0.000026390 0.000613069 2 1 -0.000337860 0.000141958 -0.000577636 3 6 -0.000346215 0.000028126 0.000601764 4 1 -0.000338807 -0.000139774 -0.000581486 5 6 -0.011926461 -0.004199491 0.010482445 6 1 -0.000771609 -0.000249362 0.000503724 7 6 -0.011927174 0.004200109 0.010495431 8 1 -0.000771077 0.000249297 0.000504012 9 6 -0.000260683 0.002438929 -0.001187724 10 6 -0.000262413 -0.002437766 -0.001192515 11 6 0.010515574 0.002389055 -0.011782721 12 6 0.010518372 -0.002393846 -0.011791458 13 1 0.000767468 -0.000207276 -0.000432900 14 1 0.000767065 0.000206815 -0.000432422 15 6 0.002297526 -0.000167000 -0.000574509 16 6 0.002297138 0.000166895 -0.000574527 17 8 0.001180634 -0.000000289 0.002692253 18 8 -0.000456651 0.000472213 0.000546783 19 8 -0.000450421 -0.000469213 0.000538980 20 1 0.000499635 0.000018126 0.000106775 21 1 0.000496631 -0.000019656 0.000108582 22 1 -0.000569571 0.000145900 0.000966395 23 1 -0.000570576 -0.000147359 0.000967686 ------------------------------------------------------------------- Cartesian Forces: Max 0.011927174 RMS 0.003983693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009574 at pt 45 Maximum DWI gradient std dev = 0.014323969 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.77625 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483677 -0.760697 -0.526186 2 1 0 -3.473968 -1.122921 -0.126458 3 6 0 -2.483668 0.762088 -0.524922 4 1 0 -3.473545 1.123658 -0.123563 5 6 0 -1.438686 -1.374930 0.335797 6 1 0 -1.266341 -2.454318 0.197937 7 6 0 -1.437860 1.374920 0.337061 8 1 0 -1.264787 2.454292 0.200023 9 6 0 -0.930562 0.713343 1.416104 10 6 0 -0.931115 -0.714627 1.415491 11 6 0 0.244100 -0.685645 -1.089428 12 6 0 0.244124 0.685899 -1.089214 13 1 0 -0.386335 1.242981 2.213137 14 1 0 -0.387449 -1.245366 2.212177 15 6 0 1.393307 1.139127 -0.255662 16 6 0 1.393046 -1.139196 -0.255719 17 8 0 2.076581 -0.000127 0.214974 18 8 0 1.866543 2.220806 0.047752 19 8 0 1.865817 -2.221011 0.047934 20 1 0 -2.412204 1.147483 -1.576231 21 1 0 -2.411168 -1.144355 -1.578065 22 1 0 -0.271876 1.370036 -1.765369 23 1 0 -0.271723 -1.369575 -1.765928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127681 0.000000 3 C 1.522786 2.166271 0.000000 4 H 2.166273 2.246581 1.127687 0.000000 5 C 1.487381 2.102276 2.529758 3.254936 0.000000 6 H 2.207852 2.598359 3.514211 4.216281 1.101719 7 C 2.529781 3.255733 1.487378 2.102218 2.749851 8 H 3.514147 4.217052 2.207888 2.598828 3.835573 9 C 2.890925 3.495752 2.486382 3.000949 2.405439 10 C 2.486500 3.001735 2.890729 3.494557 1.363586 11 C 2.786331 3.865560 3.139318 4.245864 2.310444 12 C 3.138556 4.245343 2.786589 3.865899 3.018198 13 H 3.989669 4.539237 3.482388 3.873663 3.388998 14 H 3.482485 3.874378 3.989451 4.537835 2.154690 15 C 4.325913 5.368792 3.904561 4.868669 3.832817 16 C 3.904534 4.868757 4.326230 5.368583 2.902441 17 O 4.682279 5.673256 4.682338 5.672865 3.776477 18 O 5.305014 6.303326 4.623867 5.454321 4.892527 19 O 4.623876 5.454312 5.305193 6.302778 3.423224 20 H 2.179187 2.895500 1.122001 1.799238 3.311519 21 H 1.122007 1.799212 2.179195 2.896222 2.159109 22 H 3.311746 4.376558 2.607745 3.606510 3.648449 23 H 2.607764 3.605977 3.313123 4.377812 2.403971 6 7 8 9 10 6 H 0.000000 7 C 3.835601 0.000000 8 H 4.908610 1.101716 0.000000 9 C 3.410389 1.363587 2.149759 0.000000 10 C 2.149729 2.405413 3.410389 1.427970 0.000000 11 C 2.658373 3.018243 3.714651 3.100756 2.767055 12 C 3.714730 2.310428 2.658225 2.767174 3.101001 13 H 4.301797 2.154709 2.508301 1.100891 2.182946 14 H 2.508222 3.389001 4.301855 2.182944 1.100893 15 C 4.493587 2.902142 3.000462 2.894211 3.410586 16 C 3.001280 3.832257 4.492765 3.409698 2.893947 17 O 4.147103 3.775838 4.145978 3.315819 3.316321 18 O 5.629769 3.423200 3.143712 3.459570 4.279529 19 O 3.144415 4.891687 5.628701 4.278090 3.458647 20 H 4.175362 2.159111 2.485839 3.367166 3.822497 21 H 2.486125 3.310858 4.174451 3.822078 3.366987 22 H 4.412393 2.404112 2.454435 3.314647 3.859830 23 H 2.454119 3.648930 4.412834 3.859785 3.314390 11 12 13 14 15 11 C 0.000000 12 C 1.371544 0.000000 13 H 3.876078 3.407835 0.000000 14 H 3.407747 3.876578 2.488348 0.000000 15 C 2.312063 1.490251 3.045140 3.866152 0.000000 16 C 1.490254 2.312079 3.864740 3.044987 2.278323 17 O 2.351465 2.351476 3.406454 3.407475 1.409348 18 O 3.517521 2.506167 3.274216 4.666858 1.219033 19 O 2.506174 3.517545 4.664712 3.273078 3.406753 20 H 3.263938 2.739767 4.297973 4.917052 4.028137 21 H 2.738545 3.261806 4.916556 4.297857 4.630018 22 H 2.224623 1.091551 3.982179 4.761781 2.259507 23 H 1.091552 2.224638 4.761464 3.981726 3.368503 16 17 18 19 20 16 C 0.000000 17 O 1.409344 0.000000 18 O 3.406745 2.237102 0.000000 19 O 1.219033 2.237107 4.441817 0.000000 20 H 4.631693 4.967355 4.700746 5.682089 0.000000 21 H 4.027489 4.966300 5.680352 4.700603 2.291839 22 H 3.368568 3.363682 2.929855 4.555592 2.160164 23 H 2.259482 3.363613 4.555486 2.929867 3.309566 21 22 23 21 H 0.000000 22 H 3.306632 0.000000 23 H 2.159454 2.739611 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): 1.2468688 0.8476675 0.6455854 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5066947587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000155 0.000000 0.000102 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) = -0.591055421917E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.51D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000844109 -0.000042776 0.000849768 2 1 -0.000411456 0.000140125 -0.000687954 3 6 -0.000840096 0.000044978 0.000838493 4 1 -0.000412363 -0.000137763 -0.000691279 5 6 -0.012292506 -0.004191926 0.010418946 6 1 -0.001013613 -0.000319311 0.000686673 7 6 -0.012291682 0.004192393 0.010430083 8 1 -0.001012964 0.000319322 0.000687207 9 6 -0.000098427 0.001967534 -0.000905224 10 6 -0.000099655 -0.001967392 -0.000908709 11 6 0.010737167 0.001794958 -0.012058671 12 6 0.010739072 -0.001799049 -0.012066370 13 1 0.000751590 -0.000191215 -0.000423768 14 1 0.000751218 0.000190750 -0.000423221 15 6 0.002871793 -0.000234526 -0.001130408 16 6 0.002872661 0.000234271 -0.001130210 17 8 0.001202475 0.000000246 0.003196574 18 8 -0.000488588 0.000555881 0.000765650 19 8 -0.000482426 -0.000553726 0.000758116 20 1 0.000576168 -0.000003147 0.000129606 21 1 0.000573679 0.000001645 0.000131553 22 1 -0.000393531 0.000145692 0.000765972 23 1 -0.000394408 -0.000146962 0.000767173 ------------------------------------------------------------------- Cartesian Forces: Max 0.012292506 RMS 0.004058285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006059 at pt 45 Maximum DWI gradient std dev = 0.010468846 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03497 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484899 -0.760723 -0.525130 2 1 0 -3.480233 -1.121321 -0.136054 3 6 0 -2.484886 0.762117 -0.523879 4 1 0 -3.479823 1.122092 -0.133200 5 6 0 -1.452517 -1.379470 0.347560 6 1 0 -1.281307 -2.458758 0.208205 7 6 0 -1.451690 1.379460 0.348836 8 1 0 -1.279745 2.458733 0.210299 9 6 0 -0.930670 0.715539 1.415048 10 6 0 -0.931225 -0.716824 1.414432 11 6 0 0.256327 -0.683431 -1.102868 12 6 0 0.256352 0.683681 -1.102662 13 1 0 -0.376264 1.240812 2.207997 14 1 0 -0.377383 -1.243204 2.207044 15 6 0 1.396832 1.138852 -0.257247 16 6 0 1.396572 -1.138922 -0.257304 17 8 0 2.077582 -0.000127 0.217848 18 8 0 1.866136 2.221300 0.048494 19 8 0 1.865416 -2.221504 0.048669 20 1 0 -2.404139 1.147312 -1.574657 21 1 0 -2.403134 -1.144201 -1.576462 22 1 0 -0.277361 1.373747 -1.758089 23 1 0 -0.277220 -1.373304 -1.758634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127874 0.000000 3 C 1.522840 2.165286 0.000000 4 H 2.165289 2.243415 1.127879 0.000000 5 C 1.486690 2.100513 2.532111 3.255597 0.000000 6 H 2.206748 2.596637 3.515478 4.215746 1.101633 7 C 2.532138 3.256380 1.486687 2.100458 2.758931 8 H 3.515416 4.216503 2.206783 2.597104 3.844541 9 C 2.891240 3.504318 2.485396 3.010073 2.408509 10 C 2.485504 3.010825 2.891051 3.503160 1.359802 11 C 2.802513 3.884373 3.152632 4.261337 2.346990 12 C 3.151873 4.260802 2.802772 3.884723 3.046305 13 H 3.990297 4.550700 3.484047 3.889393 3.389016 14 H 3.484133 3.890070 3.990090 4.549341 2.152246 15 C 4.329894 5.376693 3.909061 4.878262 3.850523 16 C 3.909039 4.878344 4.330211 5.376506 2.922505 17 O 4.684736 5.680812 4.684793 5.680437 3.792231 18 O 5.305941 6.307997 4.624740 5.460819 4.905960 19 O 4.624756 5.460813 5.306122 6.307479 3.436137 20 H 2.179134 2.893830 1.122065 1.798758 3.314382 21 H 1.122070 1.798733 2.179143 2.894538 2.158908 22 H 3.308984 4.372042 2.602025 3.599911 3.659912 23 H 2.602044 3.599382 3.310352 4.373294 2.411932 6 7 8 9 10 6 H 0.000000 7 C 3.844571 0.000000 8 H 4.917491 1.101629 0.000000 9 C 3.414026 1.359802 2.147556 0.000000 10 C 2.147528 2.408482 3.414024 1.432363 0.000000 11 C 2.689799 3.046357 3.735923 3.115442 2.783558 12 C 3.736000 2.346990 2.689660 2.783684 3.115688 13 H 4.301754 2.152265 2.508068 1.100930 2.184048 14 H 2.507989 3.389018 4.301811 2.184046 1.100932 15 C 4.509088 2.922209 3.020720 2.897072 3.414365 16 C 3.021540 3.849967 4.508264 3.413479 2.896809 17 O 4.162583 3.791593 4.161453 3.315877 3.316381 18 O 5.642238 3.436112 3.158974 3.457876 4.280605 19 O 3.159685 4.905123 5.641168 4.279171 3.456959 20 H 4.176492 2.158906 2.483980 3.360933 3.818262 21 H 2.484269 3.313742 4.175602 3.817842 3.360746 22 H 4.422931 2.412097 2.461000 3.305880 3.855244 23 H 2.460663 3.660399 4.423376 3.855193 3.305607 11 12 13 14 15 11 C 0.000000 12 C 1.367112 0.000000 13 H 3.881329 3.416294 0.000000 14 H 3.416205 3.881838 2.484016 0.000000 15 C 2.310096 1.490839 3.038370 3.859373 0.000000 16 C 1.490842 2.310111 3.857951 3.038224 2.277773 17 O 2.351205 2.351216 3.394405 3.395438 1.409400 18 O 3.514908 2.506159 3.263919 4.657843 1.218777 19 O 2.506167 3.514932 4.655691 3.262791 3.406632 20 H 3.263783 2.741522 4.292958 4.911575 4.022812 21 H 2.740317 3.261673 4.911072 4.292830 4.625192 22 H 2.223987 1.091157 3.969546 4.751917 2.260669 23 H 1.091158 2.224002 4.751587 3.969076 3.371578 16 17 18 19 20 16 C 0.000000 17 O 1.409396 0.000000 18 O 3.406625 2.237885 0.000000 19 O 1.218777 2.237890 4.442804 0.000000 20 H 4.626844 4.961402 4.692900 5.675667 0.000000 21 H 4.022185 4.960370 5.673953 4.692776 2.291514 22 H 3.371633 3.367137 2.928594 4.558694 2.146650 23 H 2.260643 3.367074 4.558603 2.928597 3.303200 21 22 23 21 H 0.000000 22 H 3.300298 0.000000 23 H 2.145969 2.747050 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): 1.2434577 0.8443564 0.6439114 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1184159432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000172 0.000000 0.000088 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.616748481393E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.40D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319871 -0.000048232 0.001027046 2 1 -0.000445257 0.000118255 -0.000740999 3 6 -0.001316106 0.000050938 0.001016190 4 1 -0.000446095 -0.000115800 -0.000743898 5 6 -0.011810752 -0.003783017 0.009719018 6 1 -0.001185345 -0.000349153 0.000821342 7 6 -0.011809031 0.003783204 0.009728012 8 1 -0.001184666 0.000349216 0.000822000 9 6 0.000037185 0.001459839 -0.000653232 10 6 0.000036383 -0.001460495 -0.000655474 11 6 0.010273016 0.001240368 -0.011476920 12 6 0.010274348 -0.001244304 -0.011483486 13 1 0.000671607 -0.000161278 -0.000386201 14 1 0.000671332 0.000160867 -0.000385672 15 6 0.003270795 -0.000262376 -0.001636313 16 6 0.003272310 0.000262056 -0.001636030 17 8 0.001110897 0.000000557 0.003451927 18 8 -0.000469676 0.000575698 0.000941120 19 8 -0.000463645 -0.000573840 0.000933763 20 1 0.000606187 -0.000026422 0.000148592 21 1 0.000604063 0.000025022 0.000150567 22 1 -0.000188457 0.000125617 0.000518747 23 1 -0.000189222 -0.000126720 0.000519901 ------------------------------------------------------------------- Cartesian Forces: Max 0.011810752 RMS 0.003876036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003425 at pt 34 Maximum DWI gradient std dev = 0.008113763 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.29369 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486725 -0.760747 -0.523824 2 1 0 -3.487214 -1.120035 -0.146618 3 6 0 -2.486707 0.762144 -0.522586 4 1 0 -3.486817 1.120841 -0.143802 5 6 0 -1.466353 -1.383687 0.358956 6 1 0 -1.299146 -2.463688 0.220648 7 6 0 -1.465523 1.383677 0.360242 8 1 0 -1.297573 2.463663 0.222751 9 6 0 -0.930625 0.717232 1.414246 10 6 0 -0.931180 -0.718517 1.413628 11 6 0 0.268495 -0.681801 -1.116185 12 6 0 0.268522 0.682046 -1.115987 13 1 0 -0.367008 1.238930 2.203118 14 1 0 -0.368132 -1.241327 2.202172 15 6 0 1.400956 1.138544 -0.259469 16 6 0 1.400698 -1.138615 -0.259525 17 8 0 2.078540 -0.000126 0.221029 18 8 0 1.865743 2.221821 0.049415 19 8 0 1.865029 -2.222023 0.049584 20 1 0 -2.395401 1.146850 -1.572806 21 1 0 -2.394425 -1.143758 -1.574582 22 1 0 -0.280019 1.376847 -1.753366 23 1 0 -0.279890 -1.376420 -1.753897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127985 0.000000 3 C 1.522892 2.164478 0.000000 4 H 2.164481 2.240878 1.127990 0.000000 5 C 1.486107 2.099761 2.534331 3.256947 0.000000 6 H 2.205581 2.593825 3.516915 4.215161 1.101585 7 C 2.534360 3.257716 1.486104 2.099708 2.767365 8 H 3.516857 4.215905 2.205614 2.594287 3.853459 9 C 2.891710 3.513971 2.484900 3.020684 2.411328 10 C 2.485000 3.021406 2.891531 3.512849 1.356905 11 C 2.819284 3.903519 3.166777 4.277549 2.382936 12 C 3.166022 4.276999 2.819543 3.903877 3.074492 13 H 3.991005 4.563075 3.485672 3.905789 3.389337 14 H 3.485750 3.906431 3.990810 4.561758 2.150302 15 C 4.334888 5.385918 3.914694 4.889174 3.868535 16 C 3.914677 4.889251 4.335205 5.385753 2.943223 17 O 4.687749 5.689198 4.687803 5.688837 3.807824 18 O 5.307381 6.313524 4.626194 5.468034 4.919184 19 O 4.626217 5.468032 5.307564 6.313034 3.449148 20 H 2.178905 2.892202 1.122184 1.798311 3.316392 21 H 1.122189 1.798285 2.178916 2.892898 2.158114 22 H 3.309174 4.370601 2.600413 3.597192 3.672852 23 H 2.600433 3.596666 3.310533 4.371854 2.423200 6 7 8 9 10 6 H 0.000000 7 C 3.853490 0.000000 8 H 4.927352 1.101581 0.000000 9 C 3.417416 1.356905 2.145771 0.000000 10 C 2.145745 2.411300 3.417412 1.435750 0.000000 11 C 2.723920 3.074550 3.760222 3.130218 2.800093 12 C 3.760295 2.382949 2.723790 2.800226 3.130466 13 H 4.302144 2.150321 2.507544 1.100977 2.184762 14 H 2.507467 3.389339 4.302199 2.184760 1.100979 15 C 4.527376 2.942929 3.044756 2.900878 3.418595 16 C 3.045577 3.867982 4.526551 3.417710 2.900617 17 O 4.180657 3.807187 4.179522 3.315635 3.316141 18 O 5.656840 3.449121 3.177280 3.456331 4.281291 19 O 3.177997 4.918349 5.655766 4.279860 3.455421 20 H 4.177826 2.158109 2.482590 3.354493 3.813440 21 H 2.482881 3.315770 4.176958 3.813015 3.354298 22 H 4.436784 2.423387 2.474192 3.300325 3.852845 23 H 2.473835 3.673343 4.437236 3.852787 3.300035 11 12 13 14 15 11 C 0.000000 12 C 1.363848 0.000000 13 H 3.887267 3.424978 0.000000 14 H 3.424887 3.887784 2.480257 0.000000 15 C 2.308698 1.491449 3.033168 3.853976 0.000000 16 C 1.491451 2.308713 3.852546 3.033028 2.277159 17 O 2.351400 2.351412 3.382993 3.384037 1.409457 18 O 3.512954 2.506030 3.254181 4.649511 1.218575 19 O 2.506037 3.512977 4.647353 3.253061 3.406507 20 H 3.263252 2.742483 4.287244 4.905474 4.017120 21 H 2.741291 3.261159 4.904960 4.287103 4.619885 22 H 2.223713 1.090824 3.959843 4.744352 2.261458 23 H 1.090825 2.223729 4.744008 3.959359 3.373960 16 17 18 19 20 16 C 0.000000 17 O 1.409453 0.000000 18 O 3.406500 2.238701 0.000000 19 O 1.218575 2.238706 4.443844 0.000000 20 H 4.621517 4.954750 4.684498 5.668573 0.000000 21 H 4.016511 4.953739 5.666880 4.684391 2.290608 22 H 3.374006 3.370029 2.927166 4.561110 2.135495 23 H 2.261432 3.369972 4.561033 2.927160 3.297737 21 22 23 21 H 0.000000 22 H 3.294863 0.000000 23 H 2.134841 2.753267 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): 1.2399776 0.8408105 0.6421390 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7002453984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000190 0.000000 0.000076 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) = -0.640963311502E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.41D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001707914 -0.000042602 0.001133506 2 1 -0.000445128 0.000086675 -0.000742074 3 6 -0.001704333 0.000045745 0.001123247 4 1 -0.000445857 -0.000084222 -0.000744618 5 6 -0.010921216 -0.003188148 0.008769978 6 1 -0.001276853 -0.000340694 0.000896406 7 6 -0.010919044 0.003188074 0.008776893 8 1 -0.001276198 0.000340792 0.000897119 9 6 0.000118269 0.001041345 -0.000480216 10 6 0.000117832 -0.001042550 -0.000481438 11 6 0.009510277 0.000837287 -0.010479757 12 6 0.009511318 -0.000841278 -0.010485336 13 1 0.000564349 -0.000126615 -0.000335562 14 1 0.000564183 0.000126280 -0.000335095 15 6 0.003486211 -0.000255249 -0.002000409 16 6 0.003488028 0.000254908 -0.002000086 17 8 0.000969278 0.000000737 0.003472591 18 8 -0.000401855 0.000544378 0.001055646 19 8 -0.000395910 -0.000542646 0.001048468 20 1 0.000595832 -0.000045871 0.000163516 21 1 0.000593981 0.000044601 0.000165427 22 1 -0.000012287 0.000099491 0.000290341 23 1 -0.000012961 -0.000100439 0.000291453 ------------------------------------------------------------------- Cartesian Forces: Max 0.010921216 RMS 0.003577167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001733 at pt 34 Maximum DWI gradient std dev = 0.006344192 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.55243 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489150 -0.760758 -0.522296 2 1 0 -3.494700 -1.119150 -0.157792 3 6 0 -2.489128 0.762160 -0.521071 4 1 0 -3.494316 1.119995 -0.155012 5 6 0 -1.480131 -1.387468 0.370004 6 1 0 -1.319416 -2.468845 0.234912 7 6 0 -1.479298 1.387458 0.371297 8 1 0 -1.317834 2.468822 0.237027 9 6 0 -0.930485 0.718536 1.413606 10 6 0 -0.931041 -0.719824 1.412987 11 6 0 0.280618 -0.680578 -1.129278 12 6 0 0.280646 0.680818 -1.129087 13 1 0 -0.358724 1.237370 2.198563 14 1 0 -0.359849 -1.239772 2.197623 15 6 0 1.405617 1.138230 -0.262259 16 6 0 1.405362 -1.138301 -0.262315 17 8 0 2.079444 -0.000125 0.224417 18 8 0 1.865407 2.222344 0.050502 19 8 0 1.864698 -2.222544 0.050664 20 1 0 -2.386279 1.146129 -1.570664 21 1 0 -2.385330 -1.143054 -1.572408 22 1 0 -0.280166 1.379360 -1.751050 23 1 0 -0.280048 -1.378948 -1.751566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.128024 0.000000 3 C 1.522919 2.163902 0.000000 4 H 2.163906 2.239147 1.128029 0.000000 5 C 1.485625 2.099773 2.536333 3.258827 0.000000 6 H 2.204359 2.589932 3.518398 4.214499 1.101570 7 C 2.536364 3.259580 1.485622 2.099722 2.774926 8 H 3.518344 4.215231 2.204390 2.590386 3.861993 9 C 2.892311 3.524426 2.484803 3.032319 2.413808 10 C 2.484894 3.033010 2.892143 3.523340 1.354644 11 C 2.836630 3.922901 3.181650 4.294343 2.418218 12 C 3.180897 4.293778 2.836890 3.923268 3.102485 13 H 3.991780 4.576018 3.487242 3.922375 3.389831 14 H 3.487311 3.922986 3.991598 4.574743 2.148730 15 C 4.340851 5.396275 3.921409 4.901140 3.886701 16 C 3.921397 4.901213 4.341170 5.396133 2.964453 17 O 4.691289 5.698190 4.691341 5.697844 3.823152 18 O 5.309347 6.319787 4.628262 5.475768 4.932084 19 O 4.628293 5.475772 5.309533 6.319328 3.462256 20 H 2.178503 2.890725 1.122344 1.797915 3.317591 21 H 1.122348 1.797890 2.178514 2.891411 2.156870 22 H 3.312031 4.371984 2.602555 3.597966 3.687020 23 H 2.602574 3.597442 3.313381 4.373239 2.437485 6 7 8 9 10 6 H 0.000000 7 C 3.862024 0.000000 8 H 4.937667 1.101566 0.000000 9 C 3.420524 1.354643 2.144266 0.000000 10 C 2.144241 2.413781 3.420519 1.438360 0.000000 11 C 2.760258 3.102548 3.786893 3.144925 2.816518 12 C 3.786960 2.418242 2.760138 2.816656 3.145174 13 H 4.302892 2.148747 2.506789 1.101025 2.185242 14 H 2.506716 3.389833 4.302945 2.185241 1.101027 15 C 4.547964 2.964160 3.071962 2.905519 3.423271 16 C 3.072783 3.886153 4.547138 3.422387 2.905260 17 O 4.200826 3.822513 4.199685 3.315165 3.315672 18 O 5.673126 3.462225 3.198213 3.454925 4.281687 19 O 3.198937 4.931251 5.672050 4.280259 3.454020 20 H 4.179275 2.156865 2.481701 3.347841 3.808106 21 H 2.481995 3.316983 4.178427 3.807673 3.347635 22 H 4.453399 2.437691 2.493217 3.297673 3.852446 23 H 2.492841 3.687513 4.453856 3.852379 3.297367 11 12 13 14 15 11 C 0.000000 12 C 1.361396 0.000000 13 H 3.893817 3.433919 0.000000 14 H 3.433828 3.894342 2.477142 0.000000 15 C 2.307684 1.492038 3.029583 3.850037 0.000000 16 C 1.492040 2.307699 3.848601 3.029449 2.276530 17 O 2.351868 2.351879 3.372433 3.373487 1.409521 18 O 3.511466 2.505834 3.245166 4.641998 1.218413 19 O 2.505840 3.511487 4.639836 3.244055 3.406387 20 H 3.262517 2.742990 4.280932 4.898870 4.011292 21 H 2.741811 3.260440 4.898344 4.280779 4.614329 22 H 2.223605 1.090554 3.952945 4.739010 2.261970 23 H 1.090555 2.223622 4.738653 3.952447 3.375750 16 17 18 19 20 16 C 0.000000 17 O 1.409517 0.000000 18 O 3.406380 2.239515 0.000000 19 O 1.218413 2.239520 4.444888 0.000000 20 H 4.615944 4.947615 4.675816 5.661048 0.000000 21 H 4.010700 4.946623 5.659374 4.675725 2.289184 22 H 3.375789 3.372419 2.925696 4.562929 2.126651 23 H 2.261943 3.372368 4.562864 2.925684 3.293167 21 22 23 21 H 0.000000 22 H 3.290319 0.000000 23 H 2.126019 2.758308 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): 1.2365152 0.8370592 0.6402834 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2604128427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000211 0.000000 0.000068 Rot= 1.000000 0.000000 0.000024 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) = -0.663232274209E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001985209 -0.000030821 0.001177618 2 1 -0.000422738 0.000055660 -0.000703904 3 6 -0.001981757 0.000034278 0.001168051 4 1 -0.000423336 -0.000053294 -0.000706155 5 6 -0.009898937 -0.002566470 0.007778051 6 1 -0.001295234 -0.000304196 0.000915892 7 6 -0.009896602 0.002566228 0.007783183 8 1 -0.001294637 0.000304312 0.000916603 9 6 0.000140779 0.000733366 -0.000374240 10 6 0.000140633 -0.000734891 -0.000374717 11 6 0.008668461 0.000571387 -0.009355515 12 6 0.008669408 -0.000575458 -0.009360347 13 1 0.000454532 -0.000093534 -0.000282683 14 1 0.000454463 0.000093274 -0.000282296 15 6 0.003537087 -0.000224490 -0.002190104 16 6 0.003538991 0.000224135 -0.002189766 17 8 0.000830315 0.000000825 0.003301819 18 8 -0.000291122 0.000480944 0.001107484 19 8 -0.000285188 -0.000479308 0.001100532 20 1 0.000555015 -0.000058292 0.000174161 21 1 0.000553375 0.000057159 0.000175946 22 1 0.000116156 0.000073669 0.000109660 23 1 0.000115546 -0.000074482 0.000110729 ------------------------------------------------------------------- Cartesian Forces: Max 0.009898937 RMS 0.003242816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000724 at pt 34 Maximum DWI gradient std dev = 0.005107772 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.81120 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492150 -0.760750 -0.520572 2 1 0 -3.502514 -1.118666 -0.169212 3 6 0 -2.492122 0.762157 -0.519361 4 1 0 -3.502142 1.119552 -0.166466 5 6 0 -1.493838 -1.390770 0.380729 6 1 0 -1.341562 -2.473980 0.250562 7 6 0 -1.493002 1.390759 0.382028 8 1 0 -1.339970 2.473958 0.252689 9 6 0 -0.930320 0.719549 1.413062 10 6 0 -0.930877 -0.720839 1.412442 11 6 0 0.292735 -0.679632 -1.142108 12 6 0 0.292764 0.679866 -1.141924 13 1 0 -0.351467 1.236134 2.194358 14 1 0 -0.352594 -1.238540 2.193424 15 6 0 1.410729 1.137930 -0.265495 16 6 0 1.410476 -1.138001 -0.265550 17 8 0 2.080310 -0.000125 0.227890 18 8 0 1.865178 2.222847 0.051727 19 8 0 1.864476 -2.223045 0.051882 20 1 0 -2.377085 1.145216 -1.568219 21 1 0 -2.376163 -1.142158 -1.569931 22 1 0 -0.278202 1.381331 -1.750852 23 1 0 -0.278095 -1.380934 -1.751352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.128004 0.000000 3 C 1.522907 2.163559 0.000000 4 H 2.163564 2.238219 1.128009 0.000000 5 C 1.485225 2.100299 2.538075 3.261046 0.000000 6 H 2.203101 2.585111 3.519822 4.213726 1.101579 7 C 2.538105 3.261782 1.485223 2.100249 2.781529 8 H 3.519771 4.214445 2.203130 2.585555 3.869909 9 C 2.893015 3.535365 2.485015 3.044532 2.415928 10 C 2.485098 3.045196 2.892858 3.534317 1.352836 11 C 2.854553 3.942486 3.197186 4.311616 2.452875 12 C 3.196435 4.311035 2.854812 3.942861 3.130168 13 H 3.992607 4.589187 3.488743 3.938760 3.390411 14 H 3.488805 3.939342 3.992439 4.587955 2.147435 15 C 4.347702 5.407537 3.929110 4.913903 3.904925 16 C 3.929102 4.913973 4.348022 5.407419 2.986070 17 O 4.695331 5.707605 4.695380 5.707273 3.838201 18 O 5.311844 6.326661 4.630964 5.483885 4.944639 19 O 4.631004 5.483897 5.312033 6.326232 3.475500 20 H 2.177960 2.889458 1.122529 1.797587 3.318094 21 H 1.122532 1.797562 2.177971 2.890133 2.155314 22 H 3.317177 4.375815 2.607948 3.601749 3.702155 23 H 2.607966 3.601226 3.318517 4.377073 2.454363 6 7 8 9 10 6 H 0.000000 7 C 3.869939 0.000000 8 H 4.947939 1.101575 0.000000 9 C 3.423325 1.352835 2.142949 0.000000 10 C 2.142926 2.415902 3.423319 1.440388 0.000000 11 C 2.798239 3.130235 3.815274 3.159504 2.832782 12 C 3.815335 2.452908 2.798130 2.832925 3.159756 13 H 4.303902 2.147451 2.505878 1.101070 2.185600 14 H 2.505810 3.390413 4.303953 2.185600 1.101071 15 C 4.570264 2.985777 3.101585 2.910860 3.428354 16 C 3.102406 3.904379 4.569439 3.427472 2.910604 17 O 4.222521 3.837561 4.221376 3.314583 3.315092 18 O 5.690597 3.475463 3.221244 3.453686 4.281910 19 O 3.221975 4.943808 5.689520 4.280486 3.452788 20 H 4.180771 2.155310 2.481304 3.341011 3.802370 21 H 2.481600 3.317498 4.179945 3.801929 3.340796 22 H 4.472115 2.454589 2.517015 3.297509 3.853769 23 H 2.516618 3.702646 4.472577 3.853692 3.297187 11 12 13 14 15 11 C 0.000000 12 C 1.359498 0.000000 13 H 3.900918 3.443145 0.000000 14 H 3.443051 3.901450 2.474675 0.000000 15 C 2.306923 1.492580 3.027516 3.847492 0.000000 16 C 1.492582 2.306936 3.846052 3.027388 2.275931 17 O 2.352456 2.352467 3.362866 3.363929 1.409587 18 O 3.510300 2.505610 3.236972 4.635361 1.218277 19 O 2.505615 3.510320 4.633199 3.235869 3.406283 20 H 3.261837 2.743424 4.274152 4.891913 4.005581 21 H 2.742259 3.259776 4.891374 4.273987 4.608786 22 H 2.223534 1.090343 3.948560 4.735670 2.262303 23 H 1.090343 2.223551 4.735298 3.948047 3.377065 16 17 18 19 20 16 C 0.000000 17 O 1.409583 0.000000 18 O 3.406276 2.240294 0.000000 19 O 1.218277 2.240299 4.445892 0.000000 20 H 4.610385 4.940262 4.667153 5.653384 0.000000 21 H 4.005005 4.939287 5.651727 4.667078 2.287375 22 H 3.377098 3.374377 2.924298 4.564257 2.120004 23 H 2.262277 3.374331 4.564203 2.924280 3.289488 21 22 23 21 H 0.000000 22 H 3.286666 0.000000 23 H 2.119391 2.762264 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): 1.2331287 0.8331233 0.6383526 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8051102987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000232 0.000000 0.000064 Rot= 1.000000 0.000000 0.000032 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) = -0.683440837201E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=3.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002158843 -0.000018688 0.001177897 2 1 -0.000389477 0.000031394 -0.000641335 3 6 -0.002155487 0.000022308 0.001169076 4 1 -0.000389939 -0.000029176 -0.000643346 5 6 -0.008889798 -0.002008185 0.006842573 6 1 -0.001256952 -0.000252884 0.000892265 7 6 -0.008887460 0.002007892 0.006846302 8 1 -0.001256428 0.000253004 0.000892936 9 6 0.000108975 0.000518135 -0.000310423 10 6 0.000109058 -0.000519786 -0.000310437 11 6 0.007854767 0.000399892 -0.008264008 12 6 0.007855728 -0.000403971 -0.008268305 13 1 0.000355732 -0.000065836 -0.000234373 14 1 0.000355746 0.000065641 -0.000234074 15 6 0.003458596 -0.000182328 -0.002220337 16 6 0.003460460 0.000181954 -0.002219965 17 8 0.000726663 0.000000833 0.002997814 18 8 -0.000148259 0.000402512 0.001105722 19 8 -0.000142272 -0.000401003 0.001099055 20 1 0.000495150 -0.000063205 0.000180559 21 1 0.000493675 0.000062198 0.000182175 22 1 0.000200464 0.000050973 -0.000020397 23 1 0.000199901 -0.000051673 -0.000019373 ------------------------------------------------------------------- Cartesian Forces: Max 0.008889798 RMS 0.002914690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 34 Maximum DWI gradient std dev = 0.004390331 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.06998 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495690 -0.760722 -0.518673 2 1 0 -3.510541 -1.118514 -0.180562 3 6 0 -2.495657 0.762135 -0.517475 4 1 0 -3.510179 1.119442 -0.177851 5 6 0 -1.507486 -1.393606 0.391162 6 1 0 -1.365009 -2.478895 0.267158 7 6 0 -1.506645 1.393595 0.392467 8 1 0 -1.363407 2.478876 0.269299 9 6 0 -0.930212 0.720344 1.412575 10 6 0 -0.930768 -0.721636 1.411956 11 6 0 0.304898 -0.678878 -1.154681 12 6 0 0.304928 0.679105 -1.154504 13 1 0 -0.345213 1.235191 2.190487 14 1 0 -0.346339 -1.237601 2.189557 15 6 0 1.416196 1.137660 -0.269038 16 6 0 1.415947 -1.137732 -0.269093 17 8 0 2.081178 -0.000124 0.231328 18 8 0 1.865113 2.223312 0.053062 19 8 0 1.864418 -2.223509 0.053208 20 1 0 -2.368106 1.144192 -1.565463 21 1 0 -2.367211 -1.141150 -1.567143 22 1 0 -0.274489 1.382820 -1.752467 23 1 0 -0.274394 -1.382437 -1.752949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127943 0.000000 3 C 1.522858 2.163409 0.000000 4 H 2.163415 2.237957 1.127948 0.000000 5 C 1.484887 2.101136 2.539552 3.263428 0.000000 6 H 2.201838 2.579612 3.521121 4.212815 1.101603 7 C 2.539581 3.264147 1.484885 2.101087 2.787202 8 H 3.521074 4.213523 2.201864 2.580045 3.877077 9 C 2.893787 3.546489 2.485450 3.056953 2.417709 10 C 2.485526 3.057590 2.893642 3.545478 1.351357 11 C 2.873065 3.962293 3.213356 4.329314 2.487007 12 C 3.212608 4.328718 2.873322 3.962674 3.157540 13 H 3.993466 4.602293 3.490165 3.954671 3.391021 14 H 3.490220 3.955227 3.993312 4.601103 2.146351 15 C 4.355345 5.419492 3.937682 4.927252 3.923148 16 C 3.937681 4.927320 4.355667 5.419397 3.007967 17 O 4.699866 5.717322 4.699912 5.717003 3.853031 18 O 5.314880 6.334038 4.634314 5.492323 4.956898 19 O 4.634365 5.492344 5.315073 6.333640 3.488938 20 H 2.177325 2.888416 1.122726 1.797334 3.318052 21 H 1.122730 1.797310 2.177337 2.889080 2.153560 22 H 3.324268 4.381733 2.616112 3.608112 3.718060 23 H 2.616127 3.607589 3.325596 4.382993 2.473429 6 7 8 9 10 6 H 0.000000 7 C 3.877106 0.000000 8 H 4.957772 1.101600 0.000000 9 C 3.425808 1.351356 2.141769 0.000000 10 C 2.141749 2.417684 3.425802 1.441981 0.000000 11 C 2.837302 3.157610 3.844784 3.173976 2.848916 12 C 3.844838 2.487049 2.837205 2.849064 3.174230 13 H 4.305069 2.146367 2.504882 1.101107 2.185900 14 H 2.504819 3.391023 4.305116 2.185900 1.101109 15 C 4.593701 3.007673 3.132868 2.916780 3.433797 16 C 3.133688 3.922604 4.592878 3.432916 2.916527 17 O 4.245209 3.852389 4.244060 3.314044 3.314556 18 O 5.708790 3.488894 3.245830 3.452684 4.282086 19 O 3.246567 4.956068 5.707712 4.280666 3.451794 20 H 4.182280 2.153557 2.481361 3.334051 3.796351 21 H 2.481659 3.317466 4.181475 3.795899 3.333826 22 H 4.492323 2.473675 2.544527 3.299445 3.856554 23 H 2.544110 3.718549 4.492791 3.856466 3.299107 11 12 13 14 15 11 C 0.000000 12 C 1.357983 0.000000 13 H 3.908510 3.452662 0.000000 14 H 3.452566 3.909048 2.472793 0.000000 15 C 2.306330 1.493063 3.026770 3.846178 0.000000 16 C 1.493065 2.306342 3.844734 3.026646 2.275392 17 O 2.353062 2.353071 3.354353 3.355421 1.409652 18 O 3.509362 2.505387 3.229630 4.629584 1.218161 19 O 2.505391 3.509379 4.627422 3.228536 3.406200 20 H 3.261484 2.744141 4.267029 4.884737 4.000213 21 H 2.742989 3.259437 4.884184 4.266852 4.603502 22 H 2.223428 1.090183 3.946350 4.734060 2.262539 23 H 1.090183 2.223445 4.733675 3.945822 3.378014 16 17 18 19 20 16 C 0.000000 17 O 1.409648 0.000000 18 O 3.406194 2.241011 0.000000 19 O 1.218160 2.241016 4.446821 0.000000 20 H 4.605085 4.932955 4.658784 5.645863 0.000000 21 H 3.999654 4.931999 5.644222 4.658726 2.285343 22 H 3.378040 3.375965 2.923056 4.565193 2.115455 23 H 2.262512 3.375925 4.565150 2.923033 3.286736 21 22 23 21 H 0.000000 22 H 3.283939 0.000000 23 H 2.114858 2.765256 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): 1.2298501 0.8290142 0.6363474 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3381512693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000252 0.000000 0.000062 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.701651338633E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.00D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002249309 -0.000009982 0.001153860 2 1 -0.000353435 0.000015363 -0.000567419 3 6 -0.002246021 0.000013626 0.001145828 4 1 -0.000353766 -0.000013326 -0.000569228 5 6 -0.007957554 -0.001548729 0.006003188 6 1 -0.001181112 -0.000198305 0.000840209 7 6 -0.007955319 0.001548476 0.006005889 8 1 -0.001180662 0.000198418 0.000840820 9 6 0.000030860 0.000370688 -0.000267978 10 6 0.000031103 -0.000372310 -0.000267750 11 6 0.007112219 0.000287318 -0.007276953 12 6 0.007113262 -0.000291316 -0.007280907 13 1 0.000273012 -0.000044888 -0.000193693 14 1 0.000273084 0.000044743 -0.000193475 15 6 0.003291801 -0.000138451 -0.002132280 16 6 0.003293541 0.000138050 -0.002131867 17 8 0.000670552 0.000000789 0.002619706 18 8 0.000012644 0.000320806 0.001064221 19 8 0.000018723 -0.000319468 0.001057893 20 1 0.000426885 -0.000062160 0.000183163 21 1 0.000425542 0.000061262 0.000184595 22 1 0.000252242 0.000032538 -0.000109403 23 1 0.000251708 -0.000033142 -0.000108419 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957554 RMS 0.002611512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 15 Maximum DWI gradient std dev = 0.004127407 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32878 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499739 -0.760680 -0.516606 2 1 0 -3.518715 -1.118602 -0.191596 3 6 0 -2.499700 0.762098 -0.515423 4 1 0 -3.518361 1.119572 -0.188919 5 6 0 -1.521094 -1.396025 0.401334 6 1 0 -1.389239 -2.483463 0.284315 7 6 0 -1.520249 1.396014 0.402643 8 1 0 -1.387627 2.483446 0.286469 9 6 0 -0.930252 0.720976 1.412129 10 6 0 -0.930808 -0.722271 1.411510 11 6 0 0.317155 -0.678259 -1.167026 12 6 0 0.317187 0.678480 -1.166856 13 1 0 -0.339894 1.234488 2.186912 14 1 0 -0.341018 -1.236900 2.185987 15 6 0 1.421930 1.137429 -0.272756 16 6 0 1.421683 -1.137502 -0.272810 17 8 0 2.082103 -0.000123 0.234624 18 8 0 1.865263 2.223726 0.054473 19 8 0 1.864577 -2.223921 0.054611 20 1 0 -2.359569 1.143130 -1.562392 21 1 0 -2.358701 -1.140105 -1.564041 22 1 0 -0.269297 1.383890 -1.755648 23 1 0 -0.269214 -1.383520 -1.756111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127853 0.000000 3 C 1.522779 2.163397 0.000000 4 H 2.163404 2.238176 1.127857 0.000000 5 C 1.484596 2.102147 2.540789 3.265839 0.000000 6 H 2.200606 2.573714 3.522268 4.211766 1.101635 7 C 2.540816 3.266539 1.484593 2.102098 2.792039 8 H 3.522225 4.212461 2.200630 2.574136 3.883465 9 C 2.894584 3.557544 2.486024 3.069291 2.419193 10 C 2.486092 3.069901 2.894451 3.556571 1.350125 11 C 2.892185 3.982369 3.230154 4.347422 2.520734 12 C 3.229409 4.346813 2.892441 3.982757 3.184661 13 H 3.994325 4.615109 3.491494 3.969941 3.391625 14 H 3.491543 3.970472 3.994185 4.613963 2.145433 15 C 4.363688 5.431964 3.947017 4.941035 3.941341 16 C 3.947023 4.941102 4.364011 5.431893 3.030056 17 O 4.704899 5.727288 4.704941 5.726981 3.867733 18 O 5.318464 6.341840 4.638324 5.501074 4.968936 19 O 4.638386 5.501107 5.318662 6.341473 3.502627 20 H 2.176650 2.887583 1.122928 1.797160 3.317614 21 H 1.122931 1.797137 2.176662 2.888236 2.151692 22 H 3.333058 4.389470 2.626687 3.616756 3.734634 23 H 2.626698 3.616233 3.334375 4.390731 2.494379 6 7 8 9 10 6 H 0.000000 7 C 3.883491 0.000000 8 H 4.966909 1.101632 0.000000 9 C 3.427982 1.350124 2.140701 0.000000 10 C 2.140683 2.419170 3.427976 1.443248 0.000000 11 C 2.876966 3.184733 3.874959 3.188405 2.864995 12 C 3.875006 2.520785 2.876881 2.865148 3.188662 13 H 4.306292 2.145448 2.503862 1.101138 2.186168 14 H 2.503805 3.391627 4.306336 2.186168 1.101140 15 C 4.617776 3.029760 3.165138 2.923188 3.439565 16 C 3.165957 3.940800 4.616956 3.438686 2.922937 17 O 4.268450 3.867088 4.267297 3.313727 3.314241 18 O 5.727324 3.502574 3.271478 3.452013 4.282343 19 O 3.272223 4.968108 5.726245 4.280928 3.451130 20 H 4.183783 2.151690 2.481814 3.327001 3.790142 21 H 2.482113 3.317038 4.182999 3.789680 3.326765 22 H 4.513550 2.494644 2.574865 3.303200 3.860622 23 H 2.574426 3.735119 4.514023 3.860521 3.302844 11 12 13 14 15 11 C 0.000000 12 C 1.356739 0.000000 13 H 3.916531 3.462465 0.000000 14 H 3.462365 3.917074 2.471388 0.000000 15 C 2.305856 1.493488 3.027113 3.845886 0.000000 16 C 1.493489 2.305867 3.844441 3.026991 2.274931 17 O 2.353622 2.353630 3.346903 3.347977 1.409712 18 O 3.508593 2.505189 3.223136 4.624604 1.218058 19 O 2.505191 3.508608 4.622444 3.222052 3.406139 20 H 3.261690 2.745427 4.259661 4.877441 3.995363 21 H 2.744290 3.259660 4.876876 4.259474 4.598668 22 H 2.223254 1.090065 3.946022 4.733938 2.262733 23 H 1.090066 2.223271 4.733539 3.945477 3.378683 16 17 18 19 20 16 C 0.000000 17 O 1.409708 0.000000 18 O 3.406132 2.241646 0.000000 19 O 1.218058 2.241652 4.447648 0.000000 20 H 4.600236 4.925925 4.650930 5.638718 0.000000 21 H 3.994820 4.924987 5.637093 4.650889 2.283235 22 H 3.378704 3.377240 2.922022 4.565825 2.112948 23 H 2.262707 3.377204 4.565790 2.921995 3.284976 21 22 23 21 H 0.000000 22 H 3.282205 0.000000 23 H 2.112367 2.767410 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): 1.2266921 0.8247360 0.6342639 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8613955348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000268 0.000000 0.000061 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718010959922E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.91D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002279133 -0.000005710 0.001120332 2 1 -0.000319096 0.000006097 -0.000491729 3 6 -0.002275916 0.000009261 0.001113096 4 1 -0.000319312 -0.000004259 -0.000493366 5 6 -0.007122197 -0.001190019 0.005268658 6 1 -0.001084905 -0.000148069 0.000772732 7 6 -0.007120108 0.001189865 0.005270654 8 1 -0.001084526 0.000148172 0.000773275 9 6 -0.000082722 0.000269916 -0.000232711 10 6 -0.000082374 -0.000271396 -0.000232413 11 6 0.006452044 0.000210815 -0.006415511 12 6 0.006453190 -0.000214651 -0.006419232 13 1 0.000206096 -0.000030330 -0.000160795 14 1 0.000206208 0.000030223 -0.000160649 15 6 0.003075737 -0.000099095 -0.001973658 16 6 0.003077313 0.000098656 -0.001973185 17 8 0.000658729 0.000000716 0.002217820 18 8 0.000176999 0.000242749 0.000996962 19 8 0.000183171 -0.000241617 0.000991009 20 1 0.000358414 -0.000057546 0.000182645 21 1 0.000357181 0.000056742 0.000183889 22 1 0.000282860 0.000018536 -0.000169387 23 1 0.000282347 -0.000019057 -0.000168438 ------------------------------------------------------------------- Cartesian Forces: Max 0.007122197 RMS 0.002340177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000302 at pt 68 Maximum DWI gradient std dev = 0.004174479 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58759 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504266 -0.760629 -0.514370 2 1 0 -3.527006 -1.118847 -0.202142 3 6 0 -2.504221 0.762054 -0.513200 4 1 0 -3.526660 1.119859 -0.199500 5 6 0 -1.534674 -1.398087 0.411266 6 1 0 -1.413819 -2.487613 0.301715 7 6 0 -1.533826 1.398075 0.412579 8 1 0 -1.412198 2.487598 0.303882 9 6 0 -0.930539 0.721485 1.411725 10 6 0 -0.931094 -0.722782 1.411107 11 6 0 0.329544 -0.677742 -1.179180 12 6 0 0.329578 0.677955 -1.179017 13 1 0 -0.335443 1.233962 2.183598 14 1 0 -0.336564 -1.236378 2.182675 15 6 0 1.427856 1.137239 -0.276543 16 6 0 1.427613 -1.137314 -0.276596 17 8 0 2.083143 -0.000122 0.237695 18 8 0 1.865674 2.224078 0.055933 19 8 0 1.864997 -2.224271 0.056062 20 1 0 -2.351630 1.142082 -1.559006 21 1 0 -2.350790 -1.139073 -1.560624 22 1 0 -0.262796 1.384602 -1.760229 23 1 0 -0.262727 -1.384246 -1.760671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127743 0.000000 3 C 1.522684 2.163478 0.000000 4 H 2.163485 2.238707 1.127747 0.000000 5 C 1.484340 2.103243 2.541824 3.268194 0.000000 6 H 2.199442 2.567675 3.523265 4.210602 1.101669 7 C 2.541848 3.268875 1.484337 2.103196 2.796162 8 H 3.523227 4.211285 2.199463 2.568084 3.889097 9 C 2.895362 3.568337 2.486656 3.081329 2.420430 10 C 2.486718 3.081915 2.895242 3.567400 1.349084 11 C 2.911928 4.002769 3.247578 4.365942 2.554159 12 C 3.246838 4.365321 2.912182 4.003162 3.211602 13 H 3.995150 4.627477 3.492709 3.984475 3.392197 14 H 3.492753 3.984983 3.995023 4.626372 2.144646 15 C 4.372648 5.444825 3.957019 4.955145 3.959488 16 C 3.957032 4.955213 4.372973 5.444776 3.052262 17 O 4.710446 5.737489 4.710484 5.737193 3.882401 18 O 5.322603 6.350020 4.642996 5.510155 4.980834 19 O 4.643070 5.510202 5.322806 6.349684 3.516606 20 H 2.175976 2.886934 1.123127 1.797066 3.316903 21 H 1.123130 1.797044 2.175987 2.887577 2.149764 22 H 3.343407 4.398859 2.639438 3.627502 3.751856 23 H 2.639443 3.626978 3.344709 4.400120 2.517013 6 7 8 9 10 6 H 0.000000 7 C 3.889121 0.000000 8 H 4.975212 1.101666 0.000000 9 C 3.429867 1.349082 2.139736 0.000000 10 C 2.139720 2.420409 3.429862 1.444267 0.000000 11 C 2.916847 3.211676 3.905447 3.202879 2.881115 12 C 3.905486 2.554217 2.916776 2.881274 3.203140 13 H 4.307493 2.144659 2.502866 1.101163 2.186411 14 H 2.502814 3.392200 4.307534 2.186411 1.101165 15 C 4.642096 3.051964 3.197854 2.930039 3.445648 16 C 3.198669 3.958949 4.641278 3.444770 2.929791 17 O 4.291905 3.881752 4.290750 3.313811 3.314326 18 O 5.745913 3.516544 3.297782 3.451778 4.282802 19 O 3.298534 4.980009 5.744835 4.281392 3.450904 20 H 4.185267 2.149763 2.482599 3.319886 3.783809 21 H 2.482898 3.316335 4.184504 3.783338 3.319641 22 H 4.535473 2.517299 2.607351 3.308610 3.865884 23 H 2.606888 3.752335 4.535949 3.865769 3.308236 11 12 13 14 15 11 C 0.000000 12 C 1.355697 0.000000 13 H 3.924933 3.472547 0.000000 14 H 3.472441 3.925480 2.470340 0.000000 15 C 2.305472 1.493859 3.028345 3.846426 0.000000 16 C 1.493861 2.305481 3.844980 3.028225 2.274553 17 O 2.354106 2.354114 3.340518 3.341595 1.409763 18 O 3.507957 2.505033 3.217484 4.620351 1.217967 19 O 2.505034 3.507970 4.618195 3.216409 3.406093 20 H 3.262624 2.747486 4.252121 4.870086 3.991146 21 H 2.746364 3.260612 4.869509 4.251925 4.594412 22 H 2.223004 1.089983 3.947371 4.735131 2.262922 23 H 1.089983 2.223020 4.734719 3.946809 3.379141 16 17 18 19 20 16 C 0.000000 17 O 1.409759 0.000000 18 O 3.406087 2.242185 0.000000 19 O 1.217967 2.242191 4.448350 0.000000 20 H 4.595965 4.919347 4.643748 5.632115 0.000000 21 H 3.990621 4.918427 5.630507 4.643726 2.281155 22 H 3.379157 3.378252 2.921224 4.566222 2.112471 23 H 2.262897 3.378221 4.566196 2.921194 3.284283 21 22 23 21 H 0.000000 22 H 3.281538 0.000000 23 H 2.111903 2.768848 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): 1.2236555 0.8202894 0.6320968 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3754483001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000281 0.000000 0.000060 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.732704534354E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002267322 -0.000004978 0.001085509 2 1 -0.000288343 0.000001256 -0.000420271 3 6 -0.002264187 0.000008352 0.001079060 4 1 -0.000288461 0.000000388 -0.000421754 5 6 -0.006384072 -0.000918026 0.004633912 6 1 -0.000981489 -0.000105847 0.000699586 7 6 -0.006382158 0.000917997 0.004635447 8 1 -0.000981175 0.000105938 0.000700063 9 6 -0.000219336 0.000200522 -0.000195575 10 6 -0.000218926 -0.000201792 -0.000195324 11 6 0.005872015 0.000156993 -0.005676692 12 6 0.005873280 -0.000160612 -0.005680262 13 1 0.000152291 -0.000020876 -0.000134194 14 1 0.000152428 0.000020798 -0.000134111 15 6 0.002842235 -0.000067215 -0.001785809 16 6 0.002843620 0.000066746 -0.001785268 17 8 0.000679482 0.000000619 0.001829033 18 8 0.000332294 0.000172208 0.000915411 19 8 0.000338536 -0.000171294 0.000909866 20 1 0.000294901 -0.000051521 0.000179731 21 1 0.000293763 0.000050798 0.000180799 22 1 0.000300562 0.000008570 -0.000210034 23 1 0.000300063 -0.000009020 -0.000209123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384072 RMS 0.002101983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004369958 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84640 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509241 -0.760576 -0.511960 2 1 0 -3.535399 -1.119187 -0.212088 3 6 0 -2.509188 0.762009 -0.510803 4 1 0 -3.535059 1.120242 -0.209481 5 6 0 -1.548226 -1.399852 0.420973 6 1 0 -1.438406 -2.491323 0.319109 7 6 0 -1.547373 1.399840 0.422289 8 1 0 -1.436777 2.491311 0.321288 9 6 0 -0.931168 0.721897 1.411383 10 6 0 -0.931722 -0.723198 1.410765 11 6 0 0.342087 -0.677303 -1.191173 12 6 0 0.342124 0.677509 -1.191018 13 1 0 -0.331816 1.233560 2.180528 14 1 0 -0.332934 -1.235977 2.179607 15 6 0 1.433922 1.137089 -0.280328 16 6 0 1.433682 -1.137164 -0.280380 17 8 0 2.084351 -0.000121 0.240485 18 8 0 1.866377 2.224360 0.057412 19 8 0 1.865710 -2.224552 0.057532 20 1 0 -2.344385 1.141075 -1.555313 21 1 0 -2.343574 -1.138081 -1.556901 22 1 0 -0.255088 1.385014 -1.766101 23 1 0 -0.255034 -1.384671 -1.766521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127620 0.000000 3 C 1.522585 2.163617 0.000000 4 H 2.163625 2.239431 1.127624 0.000000 5 C 1.484111 2.104376 2.542694 3.270451 0.000000 6 H 2.198373 2.561700 3.524130 4.209365 1.101701 7 C 2.542717 3.271113 1.484108 2.104329 2.799693 8 H 3.524096 4.210036 2.198392 2.562096 3.894035 9 C 2.896082 3.578725 2.487279 3.092916 2.421465 10 C 2.487335 3.093477 2.895974 3.577825 1.348194 11 C 2.932292 4.023527 3.265622 4.384877 2.587349 12 C 3.264888 4.384246 2.932544 4.023925 3.238420 13 H 3.995904 4.639286 3.493791 3.998218 3.392719 14 H 3.493830 3.998704 3.995790 4.638223 2.143965 15 C 4.382159 5.457984 3.967609 4.969515 3.977574 16 C 3.967630 4.969583 4.382485 5.457956 3.074520 17 O 4.716519 5.747933 4.716554 5.747647 3.897107 18 O 5.327294 6.358547 4.648323 5.519585 4.992655 19 O 4.648412 5.519647 5.327502 6.358242 3.530889 20 H 2.175326 2.886443 1.123322 1.797053 3.316004 21 H 1.123325 1.797032 2.175337 2.887075 2.147810 22 H 3.355240 4.409810 2.654218 3.640244 3.769745 23 H 2.654217 3.639717 3.356526 4.411068 2.541201 6 7 8 9 10 6 H 0.000000 7 C 3.894056 0.000000 8 H 4.982634 1.101699 0.000000 9 C 3.431492 1.348193 2.138872 0.000000 10 C 2.138857 2.421447 3.431488 1.445095 0.000000 11 C 2.956649 3.238494 3.935989 3.217490 2.897375 12 C 3.936022 2.587416 2.956592 2.897540 3.217754 13 H 4.308616 2.143976 2.501929 1.101183 2.186623 14 H 2.501883 3.392723 4.308654 2.186624 1.101185 15 C 4.666365 3.074221 3.230599 2.937333 3.452062 16 C 3.231412 3.977037 4.665551 3.451186 2.937086 17 O 4.315332 3.896456 4.314174 3.314463 3.314980 18 O 5.764351 3.530815 3.324412 3.452085 4.283575 19 O 3.325173 4.991834 5.763275 4.282172 3.451221 20 H 4.186713 2.147811 2.483650 3.312730 3.777400 21 H 2.483949 3.315445 4.185972 3.776920 3.312476 22 H 4.557887 2.541510 2.641491 3.315602 3.872322 23 H 2.641003 3.770216 4.558366 3.872191 3.315208 11 12 13 14 15 11 C 0.000000 12 C 1.354812 0.000000 13 H 3.933690 3.482918 0.000000 14 H 3.482805 3.934241 2.469538 0.000000 15 C 2.305160 1.494186 3.030339 3.847662 0.000000 16 C 1.494187 2.305168 3.846217 3.030219 2.274253 17 O 2.354508 2.354515 3.335206 3.336285 1.409805 18 O 3.507431 2.504930 3.212688 4.616775 1.217885 19 O 2.504929 3.507442 4.614626 3.211622 3.406056 20 H 3.264388 2.750443 4.244466 4.862709 3.987632 21 H 2.749336 3.262394 4.862122 4.244261 4.590808 22 H 2.222682 1.089930 3.950280 4.737539 2.263128 23 H 1.089930 2.222698 4.737112 3.949697 3.379440 16 17 18 19 20 16 C 0.000000 17 O 1.409801 0.000000 18 O 3.406050 2.242620 0.000000 19 O 1.217885 2.242626 4.448912 0.000000 20 H 4.592343 4.913341 4.637338 5.626154 0.000000 21 H 3.987125 4.912441 5.624563 4.637336 2.279158 22 H 3.379452 3.379048 2.920671 4.566442 2.114024 23 H 2.263104 3.379021 4.566423 2.920638 3.284721 21 22 23 21 H 0.000000 22 H 3.282004 0.000000 23 H 2.113468 2.769685 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): 1.2207334 0.8156756 0.6298417 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8802956261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000289 0.000000 0.000057 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.745928599673E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002227801 -0.000006266 0.001052072 2 1 -0.000261575 -0.000001132 -0.000356143 3 6 -0.002224768 0.000009413 0.001046373 4 1 -0.000261615 0.000002593 -0.000357482 5 6 -0.005736402 -0.000714004 0.004089051 6 1 -0.000879637 -0.000072465 0.000627190 7 6 -0.005734682 0.000714099 0.004090299 8 1 -0.000879380 0.000072544 0.000627607 9 6 -0.000366824 0.000152022 -0.000151132 10 6 -0.000366382 -0.000153057 -0.000150995 11 6 0.005365349 0.000118045 -0.005048506 12 6 0.005366720 -0.000121417 -0.005051945 13 1 0.000108457 -0.000015014 -0.000111945 14 1 0.000108610 0.000014956 -0.000111915 15 6 0.002613691 -0.000043247 -0.001598026 16 6 0.002614878 0.000042746 -0.001597407 17 8 0.000718757 0.000000520 0.001476289 18 8 0.000469598 0.000111266 0.000827615 19 8 0.000475860 -0.000110561 0.000822486 20 1 0.000238871 -0.000045487 0.000175060 21 1 0.000237823 0.000044835 0.000175966 22 1 0.000310471 0.000001935 -0.000237694 23 1 0.000309980 -0.000002325 -0.000236817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736402 RMS 0.001895620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 68 Maximum DWI gradient std dev = 0.004596543 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10521 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514630 -0.760526 -0.509371 2 1 0 -3.543882 -1.119586 -0.221373 3 6 0 -2.514569 0.761966 -0.508228 4 1 0 -3.543546 1.120682 -0.218801 5 6 0 -1.561733 -1.401372 0.430459 6 1 0 -1.462740 -2.494597 0.336305 7 6 0 -1.560877 1.401361 0.431778 8 1 0 -1.461102 2.494588 0.338497 9 6 0 -0.932224 0.722234 1.411138 10 6 0 -0.932777 -0.723537 1.410520 11 6 0 0.354792 -0.676928 -1.203027 12 6 0 0.354832 0.677126 -1.202881 13 1 0 -0.329003 1.233236 2.177716 14 1 0 -0.330116 -1.235655 2.176795 15 6 0 1.440094 1.136971 -0.284071 16 6 0 1.439856 -1.137048 -0.284121 17 8 0 2.085768 -0.000120 0.242962 18 8 0 1.867387 2.224569 0.058884 19 8 0 1.866732 -2.224759 0.058995 20 1 0 -2.337882 1.140119 -1.551328 21 1 0 -2.337101 -1.137140 -1.552888 22 1 0 -0.246241 1.385182 -1.773188 23 1 0 -0.246203 -1.384851 -1.773584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127487 0.000000 3 C 1.522492 2.163795 0.000000 4 H 2.163804 2.240270 1.127492 0.000000 5 C 1.483905 2.105517 2.543435 3.272595 0.000000 6 H 2.197417 2.555937 3.524881 4.208105 1.101729 7 C 2.543455 3.273239 1.483903 2.105471 2.802734 8 H 3.524851 4.208763 2.197435 2.556320 3.898345 9 C 2.896712 3.588614 2.487843 3.103943 2.422337 10 C 2.487892 3.104481 2.896616 3.587750 1.347430 11 C 2.953257 4.044657 3.284265 4.404219 2.620337 12 C 3.283537 4.403579 2.953508 4.045060 3.265146 13 H 3.996560 4.650468 3.494723 4.011140 3.393183 14 H 3.494759 4.011606 3.996458 4.649445 2.143370 15 C 4.392163 5.471380 3.978723 4.984094 3.995586 16 C 3.978751 4.984164 4.392489 5.471372 3.096777 17 O 4.723122 5.758626 4.723152 5.758350 3.911896 18 O 5.332521 6.367398 4.654285 5.529364 5.004436 19 O 4.654390 5.529445 5.332735 6.367123 3.545465 20 H 2.174711 2.886084 1.123511 1.797118 3.314976 21 H 1.123514 1.797098 2.174721 2.886704 2.145852 22 H 3.368514 4.422265 2.670924 3.654901 3.788333 23 H 2.670913 3.654369 3.369782 4.423519 2.566846 6 7 8 9 10 6 H 0.000000 7 C 3.898364 0.000000 8 H 4.989186 1.101727 0.000000 9 C 3.432888 1.347428 2.138108 0.000000 10 C 2.138096 2.422321 3.432884 1.445772 0.000000 11 C 2.996145 3.265220 3.966394 3.232325 2.913870 12 C 3.966420 2.620414 2.996103 2.914043 3.232594 13 H 4.309628 2.143380 2.501076 1.101200 2.186800 14 H 2.501035 3.393186 4.309662 2.186801 1.101201 15 C 4.690373 3.096476 3.263074 2.945103 3.458850 16 C 3.263882 3.995051 4.689562 3.457976 2.944858 17 O 4.338552 3.911242 4.337393 3.315827 3.316344 18 O 5.782494 3.545379 3.351109 3.453031 4.284760 19 O 3.351879 5.003620 5.781422 4.283365 3.452178 20 H 4.188102 2.145855 2.484909 3.305557 3.770953 21 H 2.485206 3.314425 4.187382 3.770465 3.305296 22 H 4.580668 2.567178 2.676917 3.324155 3.879952 23 H 2.676403 3.788794 4.581148 3.879805 3.323739 11 12 13 14 15 11 C 0.000000 12 C 1.354054 0.000000 13 H 3.942807 3.493612 0.000000 14 H 3.493491 3.943361 2.468892 0.000000 15 C 2.304906 1.494477 3.033046 3.849527 0.000000 16 C 1.494478 2.304913 3.848084 3.032925 2.274020 17 O 2.354832 2.354838 3.331000 3.332079 1.409835 18 O 3.507000 2.504886 3.208788 4.613862 1.217812 19 O 2.504884 3.507008 4.611720 3.207732 3.406016 20 H 3.267027 2.754359 4.236749 4.855341 3.984853 21 H 2.753268 3.265053 4.854745 4.236536 4.587884 22 H 2.222301 1.089901 3.954691 4.741117 2.263361 23 H 1.089901 2.222317 4.740676 3.954086 3.379620 16 17 18 19 20 16 C 0.000000 17 O 1.409832 0.000000 18 O 3.406010 2.242948 0.000000 19 O 1.217812 2.242953 4.449328 0.000000 20 H 4.589402 4.907984 4.631750 5.620883 0.000000 21 H 3.984366 4.907103 5.619307 4.631770 2.277260 22 H 3.379629 3.379673 2.920357 4.566533 2.117602 23 H 2.263339 3.379649 4.566521 2.920323 3.286334 21 22 23 21 H 0.000000 22 H 3.283646 0.000000 23 H 2.117055 2.770032 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): 1.2179139 0.8108981 0.6274972 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3757462000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000294 0.000000 0.000053 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.757875665101E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002169929 -0.000008221 0.001019604 2 1 -0.000238507 -0.000002313 -0.000300451 3 6 -0.002167035 0.000011128 0.001014608 4 1 -0.000238487 0.000003606 -0.000301659 5 6 -0.005170389 -0.000560323 0.003623275 6 1 -0.000784419 -0.000047185 0.000559261 7 6 -0.005168874 0.000560530 0.003624356 8 1 -0.000784215 0.000047253 0.000559627 9 6 -0.000515040 0.000117417 -0.000096719 10 6 -0.000514587 -0.000118224 -0.000096719 11 6 0.004924303 0.000089256 -0.004516859 12 6 0.004925767 -0.000092372 -0.004520185 13 1 0.000071995 -0.000011437 -0.000092387 14 1 0.000072154 0.000011394 -0.000092401 15 6 0.002403233 -0.000026218 -0.001427244 16 6 0.002404227 0.000025691 -0.001426557 17 8 0.000764088 0.000000429 0.001170674 18 8 0.000583930 0.000060890 0.000738453 19 8 0.000590143 -0.000060371 0.000733739 20 1 0.000191012 -0.000040080 0.000169125 21 1 0.000190045 0.000039493 0.000169887 22 1 0.000315534 -0.000002172 -0.000256134 23 1 0.000315049 0.000001831 -0.000255295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170389 RMS 0.001718465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004786387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36402 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520394 -0.760482 -0.506609 2 1 0 -3.552439 -1.120021 -0.229970 3 6 0 -2.520325 0.761929 -0.505479 4 1 0 -3.552105 1.121158 -0.227432 5 6 0 -1.575171 -1.402687 0.439727 6 1 0 -1.486622 -2.497456 0.353164 7 6 0 -1.574311 1.402677 0.441048 8 1 0 -1.484977 2.497450 0.355368 9 6 0 -0.933778 0.722512 1.411036 10 6 0 -0.934329 -0.723816 1.410418 11 6 0 0.367656 -0.676605 -1.214758 12 6 0 0.367701 0.676795 -1.214620 13 1 0 -0.327016 1.232961 2.175202 14 1 0 -0.328124 -1.235381 2.174281 15 6 0 1.446351 1.136882 -0.287758 16 6 0 1.446116 -1.136960 -0.287806 17 8 0 2.087417 -0.000119 0.245116 18 8 0 1.868706 2.224706 0.060324 19 8 0 1.868064 -2.224894 0.060425 20 1 0 -2.332134 1.139211 -1.547078 21 1 0 -2.331382 -1.136248 -1.548611 22 1 0 -0.236310 1.385156 -1.781417 23 1 0 -0.236289 -1.384836 -1.781787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127348 0.000000 3 C 1.522411 2.164000 0.000000 4 H 2.164010 2.241181 1.127353 0.000000 5 C 1.483719 2.106652 2.544069 3.274624 0.000000 6 H 2.196582 2.550485 3.525535 4.206862 1.101751 7 C 2.544087 3.275250 1.483717 2.106606 2.805364 8 H 3.525509 4.207508 2.196597 2.550854 3.902092 9 C 2.897237 3.597946 2.488316 3.114343 2.423076 10 C 2.488360 3.114860 2.897151 3.597115 1.346769 11 C 2.974784 4.066149 3.303467 4.423945 2.653128 12 C 3.302746 4.423299 2.975034 4.066556 3.291787 13 H 3.997102 4.660979 3.495501 4.023226 3.393583 14 H 3.495532 4.023672 3.997012 4.659996 2.142848 15 C 4.402607 5.484965 3.990302 4.998845 4.013507 16 C 3.990339 4.998918 4.402933 5.484976 3.118988 17 O 4.730239 5.769563 4.730264 5.769296 3.926783 18 O 5.338254 6.376542 4.660842 5.539478 5.016195 19 O 4.660964 5.539578 5.338475 6.376297 3.560303 20 H 2.174133 2.885836 1.123694 1.797254 3.313855 21 H 1.123697 1.797236 2.174143 2.886444 2.143906 22 H 3.383184 4.436170 2.689453 3.671384 3.807636 23 H 2.689430 3.670846 3.384433 4.437417 2.593848 6 7 8 9 10 6 H 0.000000 7 C 3.902108 0.000000 8 H 4.994908 1.101749 0.000000 9 C 3.434083 1.346767 2.137443 0.000000 10 C 2.137432 2.423061 3.434080 1.446328 0.000000 11 C 3.035164 3.291860 3.996520 3.247469 2.930690 12 C 3.996540 2.653215 3.035138 2.930872 3.247741 13 H 4.310513 2.142857 2.500321 1.101212 2.186939 14 H 2.500284 3.393586 4.310544 2.186940 1.101213 15 C 4.713971 3.118686 3.295063 2.953408 3.466070 16 C 3.295867 4.012974 4.713164 3.465198 2.953163 17 O 4.361436 3.926127 4.360276 3.318009 3.318527 18 O 5.800241 3.560204 3.377667 3.454697 4.286438 19 O 3.378446 5.015385 5.799173 4.285052 3.453856 20 H 4.189411 2.143912 2.486321 3.298406 3.764507 21 H 2.486615 3.313312 4.188711 3.764013 3.298138 22 H 4.603737 2.594206 2.713340 3.334264 3.888805 23 H 2.712797 3.808087 4.604216 3.888641 3.333824 11 12 13 14 15 11 C 0.000000 12 C 1.353401 0.000000 13 H 3.952321 3.504690 0.000000 14 H 3.504558 3.952878 2.468343 0.000000 15 C 2.304701 1.494737 3.036484 3.852016 0.000000 16 C 1.494738 2.304707 3.850576 3.036360 2.273842 17 O 2.355089 2.355094 3.327944 3.329022 1.409855 18 O 3.506649 2.504901 3.205849 4.611625 1.217746 19 O 2.504898 3.506656 4.609492 3.204803 3.405967 20 H 3.270549 2.759250 4.229026 4.848016 3.982818 21 H 2.758176 3.268596 4.847414 4.228806 4.585644 22 H 2.221877 1.089891 3.960584 4.745860 2.263627 23 H 1.089891 2.221893 4.745404 3.959955 3.379713 16 17 18 19 20 16 C 0.000000 17 O 1.409852 0.000000 18 O 3.405962 2.243173 0.000000 19 O 1.217746 2.243179 4.449600 0.000000 20 H 4.587144 4.903311 4.626997 5.616310 0.000000 21 H 3.982351 4.902451 5.614750 4.627039 2.275460 22 H 3.379719 3.380167 2.920265 4.566534 2.123177 23 H 2.263605 3.380146 4.566527 2.920230 3.289144 21 22 23 21 H 0.000000 22 H 3.286487 0.000000 23 H 2.122635 2.769992 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): 1.2151814 0.8059644 0.6250652 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8616906808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000296 0.000000 0.000048 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.768724398172E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002099741 -0.000009998 0.000986778 2 1 -0.000218614 -0.000002935 -0.000253106 3 6 -0.002097015 0.000012665 0.000982423 4 1 -0.000218552 0.000004077 -0.000254191 5 6 -0.004676924 -0.000442904 0.003226137 6 1 -0.000698217 -0.000028645 0.000497575 7 6 -0.004675623 0.000443199 0.003227128 8 1 -0.000698057 0.000028703 0.000497900 9 6 -0.000656673 0.000092041 -0.000031896 10 6 -0.000656216 -0.000092644 -0.000032031 11 6 0.004541269 0.000067617 -0.004068138 12 6 0.004542801 -0.000070485 -0.004071341 13 1 0.000041068 -0.000009195 -0.000074407 14 1 0.000041229 0.000009164 -0.000074456 15 6 0.002216475 -0.000014609 -0.001280613 16 6 0.002217290 0.000014074 -0.001279872 17 8 0.000806405 0.000000346 0.000914664 18 8 0.000673786 0.000021148 0.000650461 19 8 0.000679876 -0.000020790 0.000646162 20 1 0.000150967 -0.000035437 0.000162314 21 1 0.000150079 0.000034910 0.000162952 22 1 0.000317434 -0.000004517 -0.000267621 23 1 0.000316953 0.000004216 -0.000266822 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676924 RMS 0.001567235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.004904473 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.62282 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526486 -0.760444 -0.503685 2 1 0 -3.561046 -1.120480 -0.237881 3 6 0 -2.526410 0.761898 -0.502567 4 1 0 -3.560714 1.121656 -0.235377 5 6 0 -1.588509 -1.403825 0.448776 6 1 0 -1.509909 -2.499927 0.369580 7 6 0 -1.587645 1.403816 0.450101 8 1 0 -1.508257 2.499924 0.371798 9 6 0 -0.935883 0.722740 1.411133 10 6 0 -0.936433 -0.724046 1.410515 11 6 0 0.380670 -0.676327 -1.226376 12 6 0 0.380719 0.676509 -1.226248 13 1 0 -0.325883 1.232715 2.173048 14 1 0 -0.326984 -1.235137 2.172124 15 6 0 1.452684 1.136814 -0.291391 16 6 0 1.452451 -1.136894 -0.291437 17 8 0 2.089306 -0.000118 0.246953 18 8 0 1.870323 2.224776 0.061704 19 8 0 1.869694 -2.224963 0.061797 20 1 0 -2.327126 1.138349 -1.542596 21 1 0 -2.326404 -1.135400 -1.544104 22 1 0 -0.225354 1.384984 -1.790705 23 1 0 -0.225351 -1.384676 -1.791048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127205 0.000000 3 C 1.522342 2.164226 0.000000 4 H 2.164236 2.242138 1.127210 0.000000 5 C 1.483551 2.107768 2.544616 3.276540 0.000000 6 H 2.195865 2.545397 3.526105 4.205668 1.101767 7 C 2.544632 3.277148 1.483549 2.107723 2.807641 8 H 3.526082 4.206301 2.195879 2.545753 3.905332 9 C 2.897651 3.606687 2.488686 3.124079 2.423702 10 C 2.488726 3.124574 2.897575 3.605888 1.346196 11 C 2.996817 4.087972 3.323177 4.444022 2.685712 12 C 3.322465 4.443371 2.997066 4.088383 3.318336 13 H 3.997529 4.670801 3.496127 4.034473 3.393918 14 H 3.496155 4.034901 3.997449 4.669855 2.142388 15 C 4.413440 5.498702 4.002293 5.013734 4.031321 16 C 4.002338 5.013810 4.413765 5.498729 3.141115 17 O 4.737836 5.780723 4.737857 5.780463 3.941757 18 O 5.344449 6.385942 4.667941 5.549892 5.027930 19 O 4.668082 5.550011 5.344677 6.385727 3.575358 20 H 2.173590 2.885679 1.123872 1.797453 3.312668 21 H 1.123875 1.797437 2.173601 2.886276 2.141988 22 H 3.399190 4.451455 2.709685 3.689582 3.827653 23 H 2.709648 3.689036 3.400417 4.452692 2.622095 6 7 8 9 10 6 H 0.000000 7 C 3.905347 0.000000 8 H 4.999852 1.101765 0.000000 9 C 3.435101 1.346194 2.136870 0.000000 10 C 2.136860 2.423689 3.435098 1.446786 0.000000 11 C 3.073577 3.318408 4.026261 3.262998 2.947919 12 C 4.026275 2.685810 3.073568 2.948111 3.263275 13 H 4.311268 2.142396 2.499666 1.101221 2.187040 14 H 2.499634 3.393921 4.311295 2.187041 1.101222 15 C 4.737058 3.140812 3.326419 2.962313 3.473782 16 C 3.327218 4.030790 4.736256 3.472913 2.962069 17 O 4.383883 3.941100 4.382723 3.321085 3.321603 18 O 5.817523 3.575244 3.403920 3.457147 4.288673 19 O 3.404710 5.027127 5.816461 4.287298 3.456319 20 H 4.190622 2.141996 2.487837 3.291322 3.758112 21 H 2.488129 3.312135 4.189943 3.757613 3.291049 22 H 4.627035 2.622480 2.750518 3.345921 3.898904 23 H 2.749944 3.828091 4.627512 3.898721 3.345456 11 12 13 14 15 11 C 0.000000 12 C 1.352836 0.000000 13 H 3.962290 3.516228 0.000000 14 H 3.516084 3.962849 2.467853 0.000000 15 C 2.304537 1.494974 3.040717 3.855163 0.000000 16 C 1.494974 2.304542 3.853726 3.040588 2.273708 17 O 2.355291 2.355296 3.326087 3.327163 1.409864 18 O 3.506368 2.504969 3.203947 4.610101 1.217686 19 O 2.504966 3.506372 4.607980 3.202910 3.405904 20 H 3.274936 2.765104 4.221361 4.840780 3.981518 21 H 2.764046 3.273005 4.840172 4.221135 4.584076 22 H 2.221427 1.089896 3.967950 4.751777 2.263922 23 H 1.089896 2.221442 4.751305 3.967295 3.379746 16 17 18 19 20 16 C 0.000000 17 O 1.409861 0.000000 18 O 3.405899 2.243306 0.000000 19 O 1.217686 2.243312 4.449739 0.000000 20 H 4.585558 4.899334 4.623060 5.612419 0.000000 21 H 3.981071 4.898495 5.610875 4.623127 2.273750 22 H 3.379750 3.380564 2.920365 4.566477 2.130689 23 H 2.263901 3.380546 4.566474 2.920330 3.293151 21 22 23 21 H 0.000000 22 H 3.290526 0.000000 23 H 2.130152 2.769660 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): 1.2125178 0.8008859 0.6225508 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3382240091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000297 0.000000 0.000044 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.778634078688E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002021154 -0.000011218 0.000952586 2 1 -0.000201332 -0.000003288 -0.000213385 3 6 -0.002018625 0.000013662 0.000948803 4 1 -0.000201244 0.000004295 -0.000214357 5 6 -0.004247006 -0.000351563 0.002887832 6 1 -0.000621668 -0.000015410 0.000442655 7 6 -0.004245916 0.000351925 0.002888777 8 1 -0.000621549 0.000015459 0.000442949 9 6 -0.000787228 0.000072835 0.000042063 10 6 -0.000786767 -0.000073275 0.000041806 11 6 0.004208934 0.000051126 -0.003689832 12 6 0.004210510 -0.000053756 -0.003692906 13 1 0.000014462 -0.000007684 -0.000057396 14 1 0.000014621 0.000007660 -0.000057472 15 6 0.002053946 -0.000006940 -0.001158939 16 6 0.002054596 0.000006405 -0.001158158 17 8 0.000840193 0.000000279 0.000705403 18 8 0.000740252 -0.000008640 0.000564819 19 8 0.000746148 0.000008870 0.000560923 20 1 0.000117901 -0.000031474 0.000154937 21 1 0.000117091 0.000031004 0.000155469 22 1 0.000317154 -0.000005736 -0.000273667 23 1 0.000316678 0.000005466 -0.000272912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004247006 RMS 0.001438392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004935707 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.88163 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532856 -0.760412 -0.500620 2 1 0 -3.569676 -1.120953 -0.245127 3 6 0 -2.532772 0.761873 -0.499513 4 1 0 -3.569345 1.122167 -0.242655 5 6 0 -1.601715 -1.404807 0.457611 6 1 0 -1.532498 -2.502040 0.385484 7 6 0 -1.600847 1.404799 0.458939 8 1 0 -1.530842 2.502039 0.387713 9 6 0 -0.938575 0.722928 1.411486 10 6 0 -0.939124 -0.724236 1.410867 11 6 0 0.393820 -0.676087 -1.237891 12 6 0 0.393874 0.676261 -1.237773 13 1 0 -0.325632 1.232489 2.171322 14 1 0 -0.326727 -1.234912 2.170396 15 6 0 1.459087 1.136762 -0.294984 16 6 0 1.458857 -1.136845 -0.295027 17 8 0 2.091428 -0.000118 0.248494 18 8 0 1.872216 2.224788 0.063000 19 8 0 1.871600 -2.224975 0.063084 20 1 0 -2.322830 1.137530 -1.537918 21 1 0 -2.322138 -1.134595 -1.539402 22 1 0 -0.213439 1.384709 -1.800960 23 1 0 -0.213455 -1.384412 -1.801276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127059 0.000000 3 C 1.522285 2.164467 0.000000 4 H 2.164477 2.243122 1.127064 0.000000 5 C 1.483400 2.108858 2.545085 3.278344 0.000000 6 H 2.195259 2.540701 3.526598 4.204543 1.101777 7 C 2.545100 3.278936 1.483397 2.108814 2.809607 8 H 3.526579 4.205164 2.195271 2.541044 3.908114 9 C 2.897961 3.614824 2.488955 3.133134 2.424230 10 C 2.488990 3.133609 2.897893 3.614056 1.345698 11 C 3.019289 4.110083 3.343332 4.464403 2.718072 12 C 3.342629 4.463749 3.019538 4.110499 3.344779 13 H 3.997845 4.679929 3.496614 4.044889 3.394190 14 H 3.496638 4.045300 3.997774 4.679018 2.141983 15 C 4.424609 5.512551 4.014637 5.028726 4.049010 16 C 4.014690 5.028805 4.424934 5.512594 3.163126 17 O 4.745864 5.792066 4.745879 5.791814 3.956790 18 O 5.351050 6.395554 4.675516 5.560556 5.039630 19 O 4.675675 5.560696 5.351286 6.395367 3.590577 20 H 2.173081 2.885598 1.124045 1.797705 3.311437 21 H 1.124048 1.797689 2.173091 2.886184 2.140113 22 H 3.416449 4.468029 2.731482 3.709360 3.848357 23 H 2.731428 3.708804 3.417653 4.469255 2.651461 6 7 8 9 10 6 H 0.000000 7 C 3.908127 0.000000 8 H 5.004080 1.101776 0.000000 9 C 3.435963 1.345697 2.136382 0.000000 10 C 2.136373 2.424219 3.435960 1.447164 0.000000 11 C 3.111294 3.344849 4.055539 3.278981 2.965632 12 C 4.055548 2.718182 3.111302 2.965834 3.279263 13 H 4.311896 2.141990 2.499109 1.101228 2.187107 14 H 2.499081 3.394193 4.311920 2.187108 1.101228 15 C 4.759569 3.162822 3.357043 2.971882 3.482048 16 C 3.357835 4.048482 4.758772 3.481181 2.971637 17 O 4.405817 3.956131 4.404658 3.325096 3.325613 18 O 5.834292 3.590448 3.429739 3.460425 4.291516 19 O 3.430538 5.038834 5.833237 4.290152 3.459610 20 H 4.191726 2.140123 2.489415 3.284363 3.751819 21 H 2.489703 3.310914 4.191066 3.751317 3.284085 22 H 4.650513 2.651876 2.788237 3.359105 3.910256 23 H 2.787631 3.848782 4.650987 3.910054 3.358614 11 12 13 14 15 11 C 0.000000 12 C 1.352348 0.000000 13 H 3.972783 3.528315 0.000000 14 H 3.528157 3.973344 2.467402 0.000000 15 C 2.304407 1.495190 3.045825 3.859024 0.000000 16 C 1.495190 2.304411 3.857592 3.045691 2.273606 17 O 2.355451 2.355455 3.325472 3.326544 1.409865 18 O 3.506144 2.505083 3.203156 4.609337 1.217632 19 O 2.505079 3.506147 4.607228 3.202129 3.405826 20 H 3.280154 2.771883 4.213820 4.833684 3.980928 21 H 2.770842 3.278246 4.833073 4.213589 4.583154 22 H 2.220967 1.089912 3.976780 4.758877 2.264241 23 H 1.089912 2.220981 4.758391 3.976098 3.379738 16 17 18 19 20 16 C 0.000000 17 O 1.409862 0.000000 18 O 3.405821 2.243360 0.000000 19 O 1.217632 2.243366 4.449762 0.000000 20 H 4.584617 4.896038 4.619900 5.609179 0.000000 21 H 3.980502 4.895220 5.607651 4.619992 2.272125 22 H 3.379740 3.380891 2.920622 4.566384 2.140052 23 H 2.264222 3.380874 4.566384 2.920588 3.298335 21 22 23 21 H 0.000000 22 H 3.295742 0.000000 23 H 2.139516 2.769121 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): 1.2099032 0.7956774 0.6199620 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8056808227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000296 0.000000 0.000040 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.787742349813E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=3.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001936866 -0.000011814 0.000916705 2 1 -0.000186150 -0.000003487 -0.000180298 3 6 -0.001934557 0.000014054 0.000913435 4 1 -0.000186047 0.000004375 -0.000181166 5 6 -0.003871947 -0.000279375 0.002599292 6 1 -0.000554404 -0.000006215 0.000394285 7 6 -0.003871062 0.000279779 0.002600216 8 1 -0.000554321 0.000006255 0.000394553 9 6 -0.000904466 0.000057831 0.000122794 10 6 -0.000904004 -0.000058143 0.000122436 11 6 0.003920304 0.000038405 -0.003370626 12 6 0.003921892 -0.000040810 -0.003373549 13 1 -0.000008630 -0.000006558 -0.000041096 14 1 -0.000008475 0.000006537 -0.000041192 15 6 0.001913376 -0.000002025 -0.001059703 16 6 0.001913883 0.000001499 -0.001058900 17 8 0.000862812 0.000000224 0.000537350 18 8 0.000786006 -0.000029689 0.000482083 19 8 0.000791646 0.000029820 0.000478578 20 1 0.000090830 -0.000028056 0.000147247 21 1 0.000090094 0.000027639 0.000147689 22 1 0.000315277 -0.000006303 -0.000275418 23 1 0.000314811 0.000006057 -0.000274714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921892 RMS 0.001328460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004878698 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.14043 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539447 -0.760385 -0.497436 2 1 0 -3.578298 -1.121433 -0.251739 3 6 0 -2.539355 0.761854 -0.496340 4 1 0 -3.577967 1.122684 -0.249298 5 6 0 -1.614759 -1.405650 0.466233 6 1 0 -1.554321 -2.503826 0.400826 7 6 0 -1.613889 1.405643 0.467564 8 1 0 -1.552660 2.503829 0.403068 9 6 0 -0.941876 0.723083 1.412151 10 6 0 -0.942423 -0.724392 1.411530 11 6 0 0.407092 -0.675880 -1.249312 12 6 0 0.407151 0.676045 -1.249205 13 1 0 -0.326288 1.232278 2.170095 14 1 0 -0.327376 -1.234703 2.169165 15 6 0 1.465557 1.136722 -0.298551 16 6 0 1.465327 -1.136807 -0.298591 17 8 0 2.093764 -0.000117 0.249765 18 8 0 1.874356 2.224752 0.064187 19 8 0 1.873755 -2.224939 0.064262 20 1 0 -2.319204 1.136751 -1.533084 21 1 0 -2.318541 -1.133829 -1.534547 22 1 0 -0.200640 1.384368 -1.812079 23 1 0 -0.200676 -1.384080 -1.812367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126913 0.000000 3 C 1.522240 2.164718 0.000000 4 H 2.164728 2.244119 1.126918 0.000000 5 C 1.483263 2.109916 2.545485 3.280037 0.000000 6 H 2.194751 2.536402 3.527019 4.203497 1.101781 7 C 2.545499 3.280612 1.483261 2.109872 2.811294 8 H 3.527003 4.204106 2.194761 2.536733 3.910482 9 C 2.898177 3.622360 2.489132 3.141508 2.424673 10 C 2.489163 3.141965 2.898118 3.621621 1.345265 11 C 3.042129 4.132433 3.363866 4.485037 2.750189 12 C 3.363173 4.484381 3.042379 4.132853 3.371098 13 H 3.998063 4.688370 3.496976 4.054491 3.394403 14 H 3.496998 4.054886 3.998000 4.687492 2.141625 15 C 4.436060 5.526475 4.027277 5.043784 4.066558 16 C 4.027338 5.043866 4.436384 5.526532 3.184991 17 O 4.754257 5.803545 4.754268 5.803299 3.971842 18 O 5.357997 6.405326 4.683493 5.571415 5.051276 19 O 4.683671 5.571576 5.358241 6.405168 3.605904 20 H 2.172602 2.885578 1.124212 1.797996 3.310183 21 H 1.124215 1.797982 2.172613 2.886152 2.138297 22 H 3.434861 4.485785 2.754683 3.730563 3.869707 23 H 2.754612 3.729996 3.436041 4.486997 2.681811 6 7 8 9 10 6 H 0.000000 7 C 3.910493 0.000000 8 H 5.007656 1.101780 0.000000 9 C 3.436686 1.345264 2.135969 0.000000 10 C 2.135961 2.424662 3.436683 1.447475 0.000000 11 C 3.148251 3.371167 4.084303 3.295481 2.983895 12 C 4.084306 2.750311 3.148278 2.984108 3.295768 13 H 4.312407 2.141632 2.498643 1.101231 2.187144 14 H 2.498618 3.394406 4.312428 2.187146 1.101231 15 C 4.781462 3.184688 3.386869 2.982169 3.490915 16 C 3.387654 4.066033 4.780670 3.490051 2.981923 17 O 4.427177 3.971182 4.426020 3.330055 3.330571 18 O 5.850522 3.605760 3.455020 3.464561 4.295000 19 O 3.455829 5.050489 5.849474 4.293648 3.463760 20 H 4.192715 2.138309 2.491019 3.277585 3.745682 21 H 2.491303 3.309668 4.192074 3.745178 3.277302 22 H 4.674126 2.682256 2.826309 3.373779 3.922851 23 H 2.825669 3.870118 4.674596 3.922630 3.373261 11 12 13 14 15 11 C 0.000000 12 C 1.351925 0.000000 13 H 3.983875 3.541037 0.000000 14 H 3.540864 3.984437 2.466981 0.000000 15 C 2.304304 1.495388 3.051893 3.863662 0.000000 16 C 1.495389 2.304308 3.862235 3.051752 2.273529 17 O 2.355578 2.355582 3.326126 3.327194 1.409857 18 O 3.505968 2.505231 3.203543 4.609380 1.217582 19 O 2.505227 3.505970 4.607285 3.202525 3.405734 20 H 3.286160 2.779542 4.206469 4.826782 3.981015 21 H 2.778516 3.284275 4.826170 4.206233 4.582846 22 H 2.220510 1.089935 3.987058 4.767169 2.264577 23 H 1.089936 2.220523 4.766667 3.986347 3.379706 16 17 18 19 20 16 C 0.000000 17 O 1.409855 0.000000 18 O 3.405729 2.243351 0.000000 19 O 1.217582 2.243356 4.449691 0.000000 20 H 4.584290 4.893394 4.617463 5.606548 0.000000 21 H 3.980610 4.892597 5.605034 4.617581 2.270581 22 H 3.379706 3.381167 2.920998 4.566274 2.151154 23 H 2.264559 3.381153 4.566277 2.920966 3.304656 21 22 23 21 H 0.000000 22 H 3.302097 0.000000 23 H 2.150619 2.768448 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): 1.2073181 0.7903565 0.6173084 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2646210423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000294 0.000000 0.000037 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.796165362257E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001848916 -0.000011885 0.000879358 2 1 -0.000172641 -0.000003571 -0.000152798 3 6 -0.001846834 0.000013939 0.000876542 4 1 -0.000172532 0.000004354 -0.000153570 5 6 -0.003543605 -0.000221723 0.002352300 6 1 -0.000495563 -0.000000038 0.000351874 7 6 -0.003542914 0.000222148 0.002353215 8 1 -0.000495508 0.000000070 0.000352122 9 6 -0.001007714 0.000045769 0.000207456 10 6 -0.001007249 -0.000045990 0.000207020 11 6 0.003668740 0.000028504 -0.003100375 12 6 0.003670310 -0.000030699 -0.003103128 13 1 -0.000028775 -0.000005641 -0.000025458 14 1 -0.000028626 0.000005624 -0.000025568 15 6 0.001791411 0.000001026 -0.000979179 16 6 0.001791797 -0.000001529 -0.000978368 17 8 0.000873628 0.000000182 0.000404096 18 8 0.000814472 -0.000043517 0.000402647 19 8 0.000819802 0.000043571 0.000399516 20 1 0.000068773 -0.000025054 0.000139441 21 1 0.000068109 0.000024687 0.000139807 22 1 0.000312144 -0.000006534 -0.000273798 23 1 0.000311691 0.000006307 -0.000273149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670310 RMS 0.001234234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004742402 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.39924 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546204 -0.760363 -0.494157 2 1 0 -3.586879 -1.121914 -0.257757 3 6 0 -2.546104 0.761839 -0.493071 4 1 0 -3.586548 1.123200 -0.255347 5 6 0 -1.627616 -1.406367 0.474647 6 1 0 -1.575331 -2.505320 0.415576 7 6 0 -1.626743 1.406362 0.475982 8 1 0 -1.573667 2.505326 0.417829 9 6 0 -0.945793 0.723210 1.413176 10 6 0 -0.946338 -0.724519 1.412554 11 6 0 0.420472 -0.675700 -1.260650 12 6 0 0.420537 0.675857 -1.260552 13 1 0 -0.327867 1.232081 2.169434 14 1 0 -0.328948 -1.234507 2.168499 15 6 0 1.472086 1.136691 -0.302109 16 6 0 1.471858 -1.136778 -0.302146 17 8 0 2.096287 -0.000117 0.250795 18 8 0 1.876716 2.224681 0.065242 19 8 0 1.876129 -2.224867 0.065308 20 1 0 -2.316199 1.136013 -1.528134 21 1 0 -2.315564 -1.133104 -1.529577 22 1 0 -0.187039 1.383988 -1.823955 23 1 0 -0.187094 -1.383710 -1.824214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126769 0.000000 3 C 1.522202 2.164973 0.000000 4 H 2.164984 2.245115 1.126773 0.000000 5 C 1.483141 2.110934 2.545823 3.281617 0.000000 6 H 2.194329 2.532491 3.527374 4.202533 1.101781 7 C 2.545835 3.282177 1.483139 2.110891 2.812729 8 H 3.527360 4.203131 2.194338 2.532810 3.912477 9 C 2.898314 3.629302 2.489230 3.149214 2.425039 10 C 2.489257 3.149653 2.898261 3.628590 1.344888 11 C 3.065264 4.154968 3.384711 4.505872 2.782048 12 C 3.384028 4.505215 3.065515 4.155393 3.397279 13 H 3.998197 4.696138 3.497234 4.063302 3.394563 14 H 3.497252 4.063682 3.998141 4.695292 2.141310 15 C 4.447735 5.540432 4.040153 5.058868 4.083949 16 C 4.040221 5.058954 4.448058 5.540502 3.206685 17 O 4.762946 5.815104 4.762952 5.814864 3.986866 18 O 5.365225 6.415208 4.691797 5.582409 5.062851 19 O 4.691993 5.582591 5.365477 6.415077 3.621288 20 H 2.172154 2.885605 1.124374 1.798315 3.308923 21 H 1.124377 1.798302 2.172165 2.886168 2.136553 22 H 3.454311 4.504601 2.779121 3.753026 3.891646 23 H 2.779031 3.752447 3.455467 4.505799 2.713002 6 7 8 9 10 6 H 0.000000 7 C 3.912486 0.000000 8 H 5.010646 1.101781 0.000000 9 C 3.437285 1.344887 2.135621 0.000000 10 C 2.135614 2.425030 3.437283 1.447730 0.000000 11 C 3.184411 3.397346 4.112518 3.312548 3.002761 12 C 4.112516 2.782184 3.184458 3.002986 3.312839 13 H 4.312813 2.141316 2.498258 1.101231 2.187158 14 H 2.498235 3.394565 4.312832 2.187159 1.101232 15 C 4.802714 3.206383 3.415858 2.993211 3.500421 16 C 3.416635 4.083427 4.801928 3.499561 2.992963 17 O 4.447919 3.986207 4.446764 3.335954 3.336467 18 O 5.866197 3.621129 3.479687 3.469567 4.299147 19 O 3.480505 5.062073 5.865158 4.297807 3.468780 20 H 4.193590 2.136567 2.492617 3.271043 3.739752 21 H 2.492898 3.308418 4.192967 3.739247 3.270757 22 H 4.697826 2.713477 2.864565 3.389890 3.936664 23 H 2.863890 3.892042 4.698291 3.936424 3.389344 11 12 13 14 15 11 C 0.000000 12 C 1.351557 0.000000 13 H 3.995637 3.554476 0.000000 14 H 3.554288 3.996200 2.466588 0.000000 15 C 2.304224 1.495572 3.058996 3.869135 0.000000 16 C 1.495572 2.304228 3.867714 3.058847 2.273468 17 O 2.355681 2.355685 3.328064 3.329126 1.409844 18 O 3.505830 2.505402 3.205162 4.610273 1.217536 19 O 2.505399 3.505831 4.608192 3.204152 3.405630 20 H 3.292904 2.788022 4.199369 4.820127 3.981738 21 H 2.787011 3.291043 4.819515 4.199130 4.583114 22 H 2.220066 1.089963 3.998758 4.776646 2.264920 23 H 1.089964 2.220079 4.776129 3.998018 3.379660 16 17 18 19 20 16 C 0.000000 17 O 1.409842 0.000000 18 O 3.405626 2.243293 0.000000 19 O 1.217536 2.243298 4.449548 0.000000 20 H 4.584540 4.891361 4.615688 5.604479 0.000000 21 H 3.981352 4.890584 5.602979 4.615831 2.269118 22 H 3.379660 3.381407 2.921457 4.566159 2.163868 23 H 2.264904 3.381394 4.566163 2.921426 3.312062 21 22 23 21 H 0.000000 22 H 3.309536 0.000000 23 H 2.163330 2.767699 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): 1.2047444 0.7849416 0.6146003 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7157883012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000292 0.000000 0.000036 Rot= 1.000000 0.000000 0.000041 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) = -0.803999441690E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.52D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001758946 -0.000011562 0.000841030 2 1 -0.000160479 -0.000003562 -0.000129902 3 6 -0.001757095 0.000013445 0.000838613 4 1 -0.000160373 0.000004252 -0.000130585 5 6 -0.003254667 -0.000175458 0.002139636 6 1 -0.000444084 0.000003919 0.000314680 7 6 -0.003254152 0.000175888 0.002140548 8 1 -0.000444053 -0.000003893 0.000314911 9 6 -0.001097216 0.000035875 0.000293223 10 6 -0.001096754 -0.000036032 0.000292733 11 6 0.003448112 0.000020746 -0.002870111 12 6 0.003449633 -0.000022744 -0.002872676 13 1 -0.000046386 -0.000004851 -0.000010539 14 1 -0.000046243 0.000004834 -0.000010656 15 6 0.001684628 0.000002799 -0.000913601 16 6 0.001684915 -0.000003272 -0.000912804 17 8 0.000873254 0.000000150 0.000299374 18 8 0.000829195 -0.000051674 0.000326899 19 8 0.000834174 0.000051675 0.000324128 20 1 0.000050840 -0.000022384 0.000131668 21 1 0.000050246 0.000022063 0.000131970 22 1 0.000307943 -0.000006615 -0.000269565 23 1 0.000307508 0.000006403 -0.000268973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449633 RMS 0.001152899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004542996 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65805 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553073 -0.760345 -0.490809 2 1 0 -3.595387 -1.122389 -0.263224 3 6 0 -2.552967 0.761827 -0.489732 4 1 0 -3.595057 1.123707 -0.260842 5 6 0 -1.640261 -1.406970 0.482860 6 1 0 -1.595504 -2.506554 0.429714 7 6 0 -1.639387 1.406967 0.484199 8 1 0 -1.593838 2.506562 0.431980 9 6 0 -0.950325 0.723314 1.414603 10 6 0 -0.950868 -0.724624 1.413979 11 6 0 0.433946 -0.675543 -1.271912 12 6 0 0.434017 0.675693 -1.271824 13 1 0 -0.330375 1.231897 2.169393 14 1 0 -0.331450 -1.234324 2.168453 15 6 0 1.478669 1.136665 -0.305672 16 6 0 1.478443 -1.136755 -0.305706 17 8 0 2.098968 -0.000116 0.251615 18 8 0 1.879265 2.224583 0.066147 19 8 0 1.878692 -2.224769 0.066205 20 1 0 -2.313766 1.135317 -1.523103 21 1 0 -2.313157 -1.132419 -1.524528 22 1 0 -0.172719 1.383595 -1.836477 23 1 0 -0.172795 -1.383326 -1.836709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126628 0.000000 3 C 1.522172 2.165229 0.000000 4 H 2.165240 2.246098 1.126632 0.000000 5 C 1.483031 2.111906 2.546104 3.283085 0.000000 6 H 2.193980 2.528954 3.527667 4.201652 1.101777 7 C 2.546115 3.283629 1.483029 2.111864 2.813937 8 H 3.527656 4.202237 2.193988 2.529262 3.914138 9 C 2.898386 3.635667 2.489264 3.156269 2.425338 10 C 2.489288 3.156692 2.898339 3.634980 1.344560 11 C 3.088624 4.177637 3.405802 4.526856 2.813635 12 C 3.405129 4.526199 3.088877 4.178066 3.423307 13 H 3.998261 4.703254 3.497403 4.071350 3.394675 14 H 3.497419 4.071716 3.998212 4.702437 2.141032 15 C 4.459582 5.554384 4.053205 5.073941 4.101169 16 C 4.053279 5.074029 4.459904 5.554467 3.228183 17 O 4.771858 5.826684 4.771860 5.826449 4.001818 18 O 5.372673 6.425148 4.700355 5.593483 5.074337 19 O 4.700569 5.593685 5.372934 6.425043 3.636679 20 H 2.171735 2.885669 1.124529 1.798650 3.307675 21 H 1.124533 1.798639 2.171745 2.886221 2.134894 22 H 3.474677 4.524349 2.804620 3.776581 3.914109 23 H 2.804510 3.775987 3.475808 4.525532 2.744888 6 7 8 9 10 6 H 0.000000 7 C 3.914146 0.000000 8 H 5.013117 1.101777 0.000000 9 C 3.437777 1.344559 2.135330 0.000000 10 C 2.135324 2.425330 3.437775 1.447937 0.000000 11 C 3.219752 3.423373 4.140163 3.330220 3.022272 12 C 4.140156 2.813784 3.219818 3.022509 3.330515 13 H 4.313126 2.141037 2.497942 1.101228 2.187153 14 H 2.497922 3.394676 4.313142 2.187154 1.101229 15 C 4.823317 3.227884 3.443988 3.005033 3.510591 16 C 3.444756 4.100650 4.822536 3.509734 3.004783 17 O 4.468006 4.001159 4.466854 3.342766 3.343277 18 O 5.881315 3.636506 3.503682 3.475446 4.303966 19 O 3.504509 5.073569 5.880285 4.302640 3.474672 20 H 4.194356 2.134910 2.494185 3.264786 3.734075 21 H 2.494461 3.307179 4.193749 3.733570 3.264498 22 H 4.721567 2.745395 2.902849 3.407369 3.951653 23 H 2.902140 3.914490 4.722027 3.951393 3.406795 11 12 13 14 15 11 C 0.000000 12 C 1.351236 0.000000 13 H 4.008129 3.568702 0.000000 14 H 3.568498 4.008692 2.466222 0.000000 15 C 2.304162 1.495741 3.067191 3.875490 0.000000 16 C 1.495742 2.304165 3.874074 3.067034 2.273420 17 O 2.355766 2.355769 3.331282 3.332337 1.409827 18 O 3.505721 2.505587 3.208050 4.612049 1.217494 19 O 2.505583 3.505722 4.609981 3.207048 3.405517 20 H 3.300338 2.797268 4.192576 4.813767 3.983052 21 H 2.796270 3.298499 4.813156 4.192333 4.583918 22 H 2.219645 1.089994 4.011840 4.787291 2.265264 23 H 1.089994 2.219657 4.786760 4.011071 3.379610 16 17 18 19 20 16 C 0.000000 17 O 1.409825 0.000000 18 O 3.405514 2.243202 0.000000 19 O 1.217494 2.243207 4.449352 0.000000 20 H 4.585326 4.889893 4.614512 5.602926 0.000000 21 H 3.982685 4.889136 5.601439 4.614679 2.267737 22 H 3.379609 3.381619 2.921965 4.566046 2.178055 23 H 2.265249 3.381608 4.566050 2.921936 3.320492 21 22 23 21 H 0.000000 22 H 3.317998 0.000000 23 H 2.177513 2.766920 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): 1.2021663 0.7794518 0.6118480 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1600617166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000290 0.000000 0.000036 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.811323545297E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.75D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.48D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001668354 -0.000010990 0.000802257 2 1 -0.000149417 -0.000003466 -0.000110753 3 6 -0.001666730 0.000012712 0.000800194 4 1 -0.000149317 0.000004073 -0.000111353 5 6 -0.002998772 -0.000138312 0.001955148 6 1 -0.000398929 0.000006254 0.000281965 7 6 -0.002998408 0.000138733 0.001956049 8 1 -0.000398918 -0.000006234 0.000282181 9 6 -0.001173697 0.000027655 0.000377561 10 6 -0.001173241 -0.000027771 0.000377036 11 6 0.003252911 0.000014650 -0.002672075 12 6 0.003254359 -0.000016463 -0.002674432 13 1 -0.000061785 -0.000004156 0.000003563 14 1 -0.000061651 0.000004138 0.000003442 15 6 0.001590040 0.000003716 -0.000859652 16 6 0.001590249 -0.000004155 -0.000858882 17 8 0.000863010 0.000000126 0.000217551 18 8 0.000833451 -0.000055607 0.000255230 19 8 0.000838056 0.000055573 0.000252798 20 1 0.000036262 -0.000019975 0.000124028 21 1 0.000035734 0.000019697 0.000124277 22 1 0.000302779 -0.000006643 -0.000263332 23 1 0.000302368 0.000006444 -0.000262802 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254359 RMS 0.001082066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000112 at pt 68 Maximum DWI gradient std dev = 0.004300981 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91686 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560006 -0.760329 -0.487413 2 1 0 -3.603796 -1.122852 -0.268180 3 6 0 -2.559893 0.761818 -0.486345 4 1 0 -3.603465 1.124200 -0.265824 5 6 0 -1.652678 -1.407473 0.490876 6 1 0 -1.614828 -2.507561 0.443233 7 6 0 -1.651802 1.407471 0.492219 8 1 0 -1.613161 2.507572 0.445510 9 6 0 -0.955462 0.723398 1.416462 10 6 0 -0.956003 -0.724708 1.415836 11 6 0 0.447500 -0.675407 -1.283104 12 6 0 0.447578 0.675550 -1.283027 13 1 0 -0.333812 1.231726 2.170017 14 1 0 -0.334880 -1.234154 2.169071 15 6 0 1.485300 1.136644 -0.309252 16 6 0 1.485074 -1.136736 -0.309282 17 8 0 2.101774 -0.000116 0.252256 18 8 0 1.881978 2.224469 0.066885 19 8 0 1.881419 -2.224654 0.066936 20 1 0 -2.311855 1.134663 -1.518024 21 1 0 -2.311272 -1.131776 -1.519433 22 1 0 -0.157769 1.383204 -1.849537 23 1 0 -0.157865 -1.382944 -1.849742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126492 0.000000 3 C 1.522147 2.165481 0.000000 4 H 2.165492 2.247054 1.126496 0.000000 5 C 1.482933 2.112826 2.546334 3.284438 0.000000 6 H 2.193692 2.525771 3.527903 4.200849 1.101770 7 C 2.546345 3.284969 1.482931 2.112785 2.814944 8 H 3.527894 4.201424 2.193699 2.526069 3.915507 9 C 2.898405 3.641473 2.489247 3.162697 2.425578 10 C 2.489267 3.163105 2.898363 3.640810 1.344274 11 C 3.112143 4.200390 3.427077 4.547941 2.844938 12 C 3.426413 4.547284 3.112398 4.200825 3.449171 13 H 3.998270 4.709739 3.497500 4.078666 3.394745 14 H 3.497515 4.079018 3.998227 4.708949 2.140787 15 C 4.471548 5.568294 4.066379 5.088965 4.118208 16 C 4.066459 5.089055 4.471869 5.568388 3.249467 17 O 4.780924 5.838229 4.780922 5.838000 4.016653 18 O 5.380287 6.435102 4.709100 5.604584 5.085721 19 O 4.709333 5.604806 5.380556 6.435022 3.652034 20 H 2.171344 2.885758 1.124678 1.798992 3.306456 21 H 1.124681 1.798981 2.171355 2.886300 2.133330 22 H 3.495834 4.544899 2.831008 3.801058 3.937024 23 H 2.830878 3.800450 3.496940 4.546067 2.777329 6 7 8 9 10 6 H 0.000000 7 C 3.915513 0.000000 8 H 5.015134 1.101770 0.000000 9 C 3.438173 1.344273 2.135086 0.000000 10 C 2.135081 2.425570 3.438171 1.448106 0.000000 11 C 3.254263 3.449235 4.167228 3.348525 3.042454 12 C 4.167215 2.845101 3.254349 3.042704 3.348823 13 H 4.313358 2.140792 2.497687 1.101223 2.187132 14 H 2.497669 3.394746 4.313372 2.187133 1.101224 15 C 4.843269 3.249170 3.471249 3.017644 3.521437 16 C 3.472007 4.117691 4.842494 3.520583 3.017392 17 O 4.487414 4.015995 4.486267 3.350454 3.350963 18 O 5.895880 3.651848 3.526967 3.482188 4.309460 19 O 3.527801 5.084963 5.894860 4.308146 3.481427 20 H 4.195018 2.133348 2.495700 3.258858 3.728690 21 H 2.495972 3.305968 4.194427 3.728186 3.258568 22 H 4.745299 2.777866 2.941022 3.426136 3.967761 23 H 2.940278 3.937390 4.745754 3.967483 3.425535 11 12 13 14 15 11 C 0.000000 12 C 1.350957 0.000000 13 H 4.021399 3.583770 0.000000 14 H 3.583550 4.021963 2.465881 0.000000 15 C 2.304114 1.495898 3.076521 3.882759 0.000000 16 C 1.495899 2.304117 3.881351 3.076354 2.273379 17 O 2.355838 2.355840 3.335764 3.336812 1.409807 18 O 3.505635 2.505777 3.212230 4.614728 1.217455 19 O 2.505773 3.505636 4.612674 3.211237 3.405400 20 H 3.308411 2.807219 4.186135 4.807744 3.984911 21 H 2.806234 3.306594 4.807134 4.185890 4.585218 22 H 2.219251 1.090024 4.026257 4.799077 2.265600 23 H 1.090025 2.219262 4.798533 4.025460 3.379559 16 17 18 19 20 16 C 0.000000 17 O 1.409804 0.000000 18 O 3.405397 2.243089 0.000000 19 O 1.217455 2.243094 4.449123 0.000000 20 H 4.586609 4.888941 4.613876 5.601845 0.000000 21 H 3.984562 4.888202 5.600369 4.614066 2.266440 22 H 3.379558 3.381810 2.922494 4.565939 2.193572 23 H 2.265587 3.381801 4.565944 2.922467 3.329873 21 22 23 21 H 0.000000 22 H 3.327411 0.000000 23 H 2.193023 2.766147 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): 1.1995712 0.7739054 0.6090614 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5984051602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000287 0.000000 0.000038 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.818201978017E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.66D-07 Max=5.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.05D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.46D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001578316 -0.000010271 0.000763508 2 1 -0.000139276 -0.000003295 -0.000094642 3 6 -0.001576911 0.000011842 0.000761760 4 1 -0.000139187 0.000003827 -0.000095166 5 6 -0.002770618 -0.000108554 0.001793764 6 1 -0.000359159 0.000007424 0.000253063 7 6 -0.002770378 0.000108956 0.001794646 8 1 -0.000359161 -0.000007409 0.000253264 9 6 -0.001238061 0.000020797 0.000458358 10 6 -0.001237618 -0.000020889 0.000457818 11 6 0.003078361 0.000009863 -0.002499695 12 6 0.003079708 -0.000011502 -0.002501833 13 1 -0.000075226 -0.000003542 0.000016738 14 1 -0.000075101 0.000003524 0.000016616 15 6 0.001505223 0.000004058 -0.000814601 16 6 0.001505371 -0.000004463 -0.000813877 17 8 0.000844578 0.000000111 0.000153793 18 8 0.000830070 -0.000056534 0.000187983 19 8 0.000834284 0.000056480 0.000185868 20 1 0.000024402 -0.000017783 0.000116587 21 1 0.000023938 0.000017544 0.000116794 22 1 0.000296729 -0.000006654 -0.000255606 23 1 0.000296348 0.000006468 -0.000255137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079708 RMS 0.001019767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004037922 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.17567 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566959 -0.760315 -0.483991 2 1 0 -3.612079 -1.123298 -0.272664 3 6 0 -2.566839 0.761810 -0.482929 4 1 0 -3.611748 1.124674 -0.270332 5 6 0 -1.664851 -1.407887 0.498701 6 1 0 -1.633303 -2.508372 0.456129 7 6 0 -1.663974 1.407887 0.500048 8 1 0 -1.631635 2.508385 0.458418 9 6 0 -0.961187 0.723465 1.418775 10 6 0 -0.961726 -0.724776 1.418146 11 6 0 0.461121 -0.675288 -1.294232 12 6 0 0.461204 0.675424 -1.294164 13 1 0 -0.338163 1.231569 2.171335 14 1 0 -0.339225 -1.233998 2.170383 15 6 0 1.491969 1.136625 -0.312858 16 6 0 1.491744 -1.136719 -0.312885 17 8 0 2.104675 -0.000116 0.252742 18 8 0 1.884832 2.224345 0.067446 19 8 0 1.884287 -2.224530 0.067489 20 1 0 -2.310420 1.134054 -1.512929 21 1 0 -2.309860 -1.131176 -1.514323 22 1 0 -0.142276 1.382828 -1.863030 23 1 0 -0.142391 -1.382576 -1.863210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126362 0.000000 3 C 1.522125 2.165726 0.000000 4 H 2.165737 2.247973 1.126367 0.000000 5 C 1.482845 2.113691 2.546520 3.285678 0.000000 6 H 2.193455 2.522920 3.528089 4.200121 1.101760 7 C 2.546529 3.286197 1.482844 2.113650 2.815774 8 H 3.528082 4.200685 2.193460 2.523208 3.916620 9 C 2.898383 3.646742 2.489191 3.168521 2.425766 10 C 2.489209 3.168916 2.898347 3.646099 1.344026 11 C 3.135760 4.223183 3.448479 4.569081 2.875946 12 C 3.447825 4.568424 3.136018 4.223623 3.474861 13 H 3.998235 4.715618 3.497541 4.085281 3.394780 14 H 3.497553 4.085622 3.998198 4.714853 2.140571 15 C 4.483588 5.582129 4.079624 5.103908 4.135055 16 C 4.079709 5.103999 4.483908 5.582234 3.270520 17 O 4.790078 5.849689 4.790072 5.849466 4.031333 18 O 5.388016 6.445030 4.717976 5.615671 5.096993 19 O 4.718225 5.615911 5.388294 6.444974 3.667319 20 H 2.170981 2.885864 1.124818 1.799330 3.305280 21 H 1.124822 1.799321 2.170993 2.886397 2.131870 22 H 3.517655 4.566121 2.858119 3.826299 3.960315 23 H 2.857968 3.825676 3.518737 4.567275 2.810187 6 7 8 9 10 6 H 0.000000 7 C 3.916625 0.000000 8 H 5.016758 1.101760 0.000000 9 C 3.438488 1.344025 2.134883 0.000000 10 C 2.134879 2.425759 3.438486 1.448241 0.000000 11 C 3.287943 3.474923 4.193708 3.367474 3.063322 12 C 4.193690 2.876123 3.288049 3.063583 3.367776 13 H 4.313523 2.140576 2.497482 1.101215 2.187101 14 H 2.497466 3.394781 4.313535 2.187102 1.101216 15 C 4.862578 3.270226 3.497641 3.031044 3.532960 16 C 3.498390 4.134542 4.861810 3.532111 3.030789 17 O 4.506129 4.030676 4.504985 3.358975 3.359482 18 O 5.909903 3.667121 3.549518 3.489779 4.315623 19 O 3.550359 5.096245 5.908893 4.314322 3.489030 20 H 4.195586 2.131889 2.497147 3.253291 3.723631 21 H 2.497414 3.304800 4.195010 3.723128 3.252999 22 H 4.768972 2.810753 2.978958 3.446102 3.984923 23 H 2.978182 3.960668 4.769422 3.984628 3.445477 11 12 13 14 15 11 C 0.000000 12 C 1.350712 0.000000 13 H 4.035483 3.599718 0.000000 14 H 3.599482 4.036045 2.465567 0.000000 15 C 2.304077 1.496042 3.087008 3.890965 0.000000 16 C 1.496043 2.304079 3.889563 3.086832 2.273344 17 O 2.355898 2.355901 3.341483 3.342523 1.409784 18 O 3.505566 2.505964 3.217711 4.618323 1.217418 19 O 2.505960 3.505566 4.616283 3.216725 3.405281 20 H 3.317075 2.817818 4.180085 4.802090 3.987272 21 H 2.816844 3.315278 4.801482 4.179837 4.586975 22 H 2.218887 1.090054 4.041950 4.811963 2.265923 23 H 1.090055 2.218897 4.811407 4.041126 3.379511 16 17 18 19 20 16 C 0.000000 17 O 1.409782 0.000000 18 O 3.405278 2.242964 0.000000 19 O 1.217418 2.242968 4.448874 0.000000 20 H 4.588351 4.888455 4.613725 5.601194 0.000000 21 H 3.986939 4.887733 5.599728 4.613938 2.265231 22 H 3.379510 3.381984 2.923022 4.565840 2.210272 23 H 2.265911 3.381975 4.565845 2.922997 3.340130 21 22 23 21 H 0.000000 22 H 3.337698 0.000000 23 H 2.209716 2.765404 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): 1.1969502 0.7683194 0.6062490 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0318241921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000285 0.000000 0.000041 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.824687028289E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.03D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.44D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001489804 -0.000009487 0.000725144 2 1 -0.000129930 -0.000003060 -0.000081013 3 6 -0.001488607 0.000010916 0.000723672 4 1 -0.000129853 0.000003526 -0.000081465 5 6 -0.002565909 -0.000084802 0.001651429 6 1 -0.000323981 0.000007772 0.000227415 7 6 -0.002565766 0.000085178 0.001652280 8 1 -0.000323994 -0.000007761 0.000227602 9 6 -0.001291242 0.000015093 0.000533940 10 6 -0.001290821 -0.000015173 0.000533401 11 6 0.002920445 0.000006117 -0.002347559 12 6 0.002921677 -0.000007594 -0.002349468 13 1 -0.000086908 -0.000003007 0.000028890 14 1 -0.000086792 0.000002987 0.000028773 15 6 0.001428278 0.000004019 -0.000776274 16 6 0.001428389 -0.000004385 -0.000775607 17 8 0.000819772 0.000000099 0.000104085 18 8 0.000821365 -0.000055416 0.000125405 19 8 0.000825181 0.000055354 0.000123583 20 1 0.000014755 -0.000015778 0.000109393 21 1 0.000014353 0.000015575 0.000109564 22 1 0.000289870 -0.000006656 -0.000246800 23 1 0.000289523 0.000006481 -0.000246392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921677 RMS 0.000964408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773859 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.43448 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573894 -0.760302 -0.480559 2 1 0 -3.620217 -1.123720 -0.276714 3 6 0 -2.573769 0.761803 -0.479504 4 1 0 -3.619886 1.125123 -0.274405 5 6 0 -1.676773 -1.408224 0.506339 6 1 0 -1.650938 -2.509016 0.468405 7 6 0 -1.675895 1.408226 0.507691 8 1 0 -1.649270 2.509031 0.470706 9 6 0 -0.967481 0.723518 1.421554 10 6 0 -0.968018 -0.724830 1.420923 11 6 0 0.474793 -0.675184 -1.305297 12 6 0 0.474882 0.675313 -1.305237 13 1 0 -0.343412 1.231424 2.173367 14 1 0 -0.344467 -1.233854 2.172409 15 6 0 1.498669 1.136608 -0.316497 16 6 0 1.498445 -1.136704 -0.316521 17 8 0 2.107643 -0.000115 0.253097 18 8 0 1.887809 2.224217 0.067820 19 8 0 1.887277 -2.224402 0.067857 20 1 0 -2.309416 1.133490 -1.507842 21 1 0 -2.308877 -1.130621 -1.509223 22 1 0 -0.126325 1.382474 -1.876860 23 1 0 -0.126458 -1.382230 -1.877017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126240 0.000000 3 C 1.522106 2.165959 0.000000 4 H 2.165970 2.248845 1.126245 0.000000 5 C 1.482767 2.114495 2.546666 3.286807 0.000000 6 H 2.193258 2.520378 3.528230 4.199463 1.101748 7 C 2.546675 3.287314 1.482765 2.114455 2.816451 8 H 3.528225 4.200018 2.193263 2.520658 3.917514 9 C 2.898330 3.651495 2.489106 3.173770 2.425910 10 C 2.489122 3.174152 2.898299 3.650872 1.343809 11 C 3.159420 4.245972 3.469957 4.590234 2.906649 12 C 3.469311 4.589577 3.159682 4.246418 3.500364 13 H 3.998168 4.720917 3.497536 4.091231 3.394786 14 H 3.497547 4.091561 3.998135 4.720174 2.140381 15 C 4.495660 5.595862 4.092897 5.118742 4.151706 16 C 4.092987 5.118834 4.495979 5.595977 3.291327 17 O 4.799263 5.861021 4.799254 5.860802 4.045825 18 O 5.395820 6.454901 4.726933 5.626707 5.108148 19 O 4.727198 5.626964 5.396106 6.454867 3.682508 20 H 2.170647 2.885979 1.124950 1.799658 3.304160 21 H 1.124954 1.799650 2.170659 2.886503 2.130519 22 H 3.540021 4.587893 2.885797 3.852151 3.983909 23 H 2.885626 3.851513 3.541082 4.589034 2.843332 6 7 8 9 10 6 H 0.000000 7 C 3.917518 0.000000 8 H 5.018048 1.101748 0.000000 9 C 3.438733 1.343809 2.134714 0.000000 10 C 2.134711 2.425904 3.438731 1.448348 0.000000 11 C 3.320797 3.500426 4.219604 3.387070 3.084873 12 C 4.219581 2.906839 3.320921 3.085146 3.387374 13 H 4.313630 2.140385 2.497319 1.101205 2.187060 14 H 2.497305 3.394787 4.313641 2.187061 1.101206 15 C 4.881257 3.291037 3.523175 3.045220 3.545155 16 C 3.523913 4.151197 4.880495 3.544309 3.044962 17 O 4.524143 4.045170 4.523004 3.368282 3.368786 18 O 5.923402 3.682298 3.571326 3.498196 4.322443 19 O 3.572172 5.107410 5.922402 4.321154 3.497458 20 H 4.196069 2.130540 2.498511 3.248111 3.718919 21 H 2.498774 3.303687 4.195505 3.718418 3.247818 22 H 4.792537 2.843926 3.016548 3.467175 4.003068 23 H 3.015740 3.984248 4.792982 4.002758 3.466526 11 12 13 14 15 11 C 0.000000 12 C 1.350497 0.000000 13 H 4.050397 3.616566 0.000000 14 H 3.616315 4.050959 2.465279 0.000000 15 C 2.304048 1.496175 3.098657 3.900115 0.000000 16 C 1.496176 2.304050 3.898719 3.098473 2.273312 17 O 2.355951 2.355953 3.348402 3.349434 1.409761 18 O 3.505508 2.506143 3.224487 4.622835 1.217384 19 O 2.506140 3.505509 4.620809 3.223508 3.405162 20 H 3.326281 2.829008 4.174453 4.796831 3.990091 21 H 2.828043 3.324503 4.796225 4.174204 4.589154 22 H 2.218555 1.090083 4.058852 4.825903 2.266228 23 H 1.090083 2.218564 4.825336 4.058003 3.379468 16 17 18 19 20 16 C 0.000000 17 O 1.409759 0.000000 18 O 3.405160 2.242835 0.000000 19 O 1.217383 2.242839 4.448619 0.000000 20 H 4.590516 4.888391 4.614010 5.600937 0.000000 21 H 3.989772 4.887685 5.599480 4.614244 2.264111 22 H 3.379467 3.382141 2.923533 4.565750 2.228016 23 H 2.266217 3.382134 4.565755 2.923511 3.351186 21 22 23 21 H 0.000000 22 H 3.348782 0.000000 23 H 2.227450 2.764705 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): 1.1942975 0.7627094 0.6034184 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4613295157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000282 0.000000 0.000045 Rot= 1.000000 0.000000 0.000045 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) = -0.830821331434E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001403588 -0.000008688 0.000687429 2 1 -0.000121282 -0.000002777 -0.000069439 3 6 -0.001402588 0.000009980 0.000686206 4 1 -0.000121220 0.000003184 -0.000069824 5 6 -0.002381253 -0.000065926 0.001524992 6 1 -0.000292754 0.000007562 0.000204574 7 6 -0.002381180 0.000066271 0.001525800 8 1 -0.000292772 -0.000007553 0.000204746 9 6 -0.001334134 0.000010395 0.000603062 10 6 -0.001333742 -0.000010472 0.000602539 11 6 0.002775903 0.000003216 -0.002211331 12 6 0.002777003 -0.000004541 -0.002213008 13 1 -0.000096998 -0.000002548 0.000039924 14 1 -0.000096893 0.000002526 0.000039812 15 6 0.001357763 0.000003751 -0.000742955 16 6 0.001357847 -0.000004077 -0.000742356 17 8 0.000790367 0.000000089 0.000065163 18 8 0.000809144 -0.000052989 0.000067639 19 8 0.000812574 0.000052928 0.000066084 20 1 0.000006928 -0.000013940 0.000102481 21 1 0.000006586 0.000013771 0.000102623 22 1 0.000282301 -0.000006642 -0.000237255 23 1 0.000281990 0.000006480 -0.000236906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777003 RMS 0.000914716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003525483 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.69329 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580782 -0.760290 -0.477133 2 1 0 -3.628196 -1.124117 -0.280367 3 6 0 -2.580652 0.761798 -0.476084 4 1 0 -3.627865 1.125544 -0.278078 5 6 0 -1.688438 -1.408496 0.513797 6 1 0 -1.667752 -2.509519 0.480072 7 6 0 -1.687560 1.408499 0.515153 8 1 0 -1.666085 2.509537 0.482383 9 6 0 -0.974321 0.723560 1.424802 10 6 0 -0.974856 -0.724872 1.424168 11 6 0 0.488502 -0.675093 -1.316296 12 6 0 0.488596 0.675215 -1.316244 13 1 0 -0.349531 1.231291 2.176117 14 1 0 -0.350580 -1.233723 2.175153 15 6 0 1.505394 1.136591 -0.320174 16 6 0 1.505170 -1.136690 -0.320194 17 8 0 2.110652 -0.000115 0.253340 18 8 0 1.890895 2.224089 0.068002 19 8 0 1.890375 -2.224274 0.068034 20 1 0 -2.308800 1.132972 -1.502785 21 1 0 -2.308281 -1.130110 -1.504155 22 1 0 -0.109994 1.382149 -1.890937 23 1 0 -0.110144 -1.381912 -1.891072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126127 0.000000 3 C 1.522088 2.166178 0.000000 4 H 2.166189 2.249661 1.126132 0.000000 5 C 1.482697 2.115237 2.546779 3.287826 0.000000 6 H 2.193095 2.518124 3.528333 4.198871 1.101734 7 C 2.546787 3.288322 1.482695 2.115198 2.816995 8 H 3.528330 4.199417 2.193099 2.518396 3.918222 9 C 2.898256 3.655758 2.489002 3.178473 2.426017 10 C 2.489016 3.178844 2.898228 3.655152 1.343621 11 C 3.183073 4.268720 3.491463 4.611362 2.937037 12 C 3.490825 4.610705 3.183339 4.269172 3.525674 13 H 3.998076 4.725664 3.497498 4.096551 3.394769 14 H 3.497507 4.096872 3.998047 4.724942 2.140213 15 C 4.507730 5.609468 4.106160 5.133443 4.168158 16 C 4.106253 5.133536 4.508049 5.609592 3.311881 17 O 4.808431 5.872188 4.808420 5.871975 4.060106 18 O 5.403664 6.464689 4.735933 5.637667 5.119183 19 O 4.736211 5.637939 5.403959 6.464677 3.697581 20 H 2.170341 2.886098 1.125073 1.799971 3.303106 21 H 1.125076 1.799963 2.170353 2.886614 2.129280 22 H 3.562819 4.610102 2.913896 3.878476 4.007733 23 H 2.913707 3.877824 3.563859 4.611230 2.876650 6 7 8 9 10 6 H 0.000000 7 C 3.918226 0.000000 8 H 5.019057 1.101735 0.000000 9 C 3.438919 1.343620 2.134574 0.000000 10 C 2.134570 2.426011 3.438918 1.448432 0.000000 11 C 3.352833 3.525735 4.244921 3.407301 3.107095 12 C 4.244893 2.937239 3.352975 3.107378 3.407608 13 H 4.313692 2.140217 2.497191 1.101193 2.187014 14 H 2.497178 3.394769 4.313701 2.187015 1.101194 15 C 4.899324 3.311595 3.547866 3.060150 3.558007 16 C 3.548594 4.167652 4.898567 3.557165 3.059890 17 O 4.541459 4.059453 4.540325 3.378326 3.378827 18 O 5.936398 3.697360 3.592394 3.507414 4.329906 19 O 3.593245 5.118455 5.935407 4.328629 3.506687 20 H 4.196476 2.129302 2.499781 3.243335 3.714572 21 H 2.500040 3.302640 4.195924 3.714072 3.243041 22 H 4.815950 2.877269 3.053697 3.489258 4.022119 23 H 3.052861 4.008061 4.816390 4.021795 3.488588 11 12 13 14 15 11 C 0.000000 12 C 1.350308 0.000000 13 H 4.066147 3.634318 0.000000 14 H 3.634053 4.066708 2.465014 0.000000 15 C 2.304025 1.496297 3.111460 3.910202 0.000000 16 C 1.496297 2.304027 3.908814 3.111267 2.273282 17 O 2.355997 2.355999 3.356477 3.357501 1.409736 18 O 3.505460 2.506311 3.232539 4.628257 1.217351 19 O 2.506308 3.505460 4.626243 3.231566 3.405045 20 H 3.335982 2.840733 4.169259 4.791983 3.993327 21 H 2.839776 3.334220 4.791379 4.169009 4.591717 22 H 2.218254 1.090109 4.076894 4.840842 2.266511 23 H 1.090109 2.218262 4.840265 4.076022 3.379430 16 17 18 19 20 16 C 0.000000 17 O 1.409735 0.000000 18 O 3.405043 2.242706 0.000000 19 O 1.217351 2.242709 4.448364 0.000000 20 H 4.593067 4.888703 4.614689 5.601040 0.000000 21 H 3.993021 4.888010 5.599590 4.614942 2.263083 22 H 3.379429 3.382284 2.924015 4.565669 2.246664 23 H 2.266502 3.382277 4.565674 2.923995 3.362960 21 22 23 21 H 0.000000 22 H 3.360581 0.000000 23 H 2.246089 2.764061 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): 1.1916105 0.7570892 0.6005757 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8879112284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder_Imperial\(iii)\Endo product\ENDO PRODUCT_OPT FREQ TS_IRC_11.chk" B after Tr= -0.000280 0.000000 0.000050 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.836639867721E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.40D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320256 -0.000007910 0.000650563 2 1 -0.000113258 -0.000002460 -0.000059598 3 6 -0.001319443 0.000009074 0.000649558 4 1 -0.000113210 0.000002814 -0.000059920 5 6 -0.002214019 -0.000050992 0.001412017 6 1 -0.000264965 0.000006996 0.000184195 7 6 -0.002213993 0.000051304 0.001412772 8 1 -0.000264985 -0.000006988 0.000184351 9 6 -0.001367557 0.000006594 0.000664827 10 6 -0.001367202 -0.000006674 0.000664334 11 6 0.002642159 0.000000977 -0.002087620 12 6 0.002643125 -0.000002163 -0.002089069 13 1 -0.000105622 -0.000002161 0.000049788 14 1 -0.000105530 0.000002138 0.000049685 15 6 0.001292584 0.000003313 -0.000713339 16 6 0.001292657 -0.000003605 -0.000712814 17 8 0.000757962 0.000000085 0.000034436 18 8 0.000794778 -0.000049754 0.000014741 19 8 0.000797832 0.000049703 0.000013424 20 1 0.000000622 -0.000012262 0.000095884 21 1 0.000000335 0.000012122 0.000096004 22 1 0.000274129 -0.000006603 -0.000227257 23 1 0.000273856 0.000006454 -0.000226962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643125 RMS 0.000869689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003304916 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.95210 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03216 -5.95210 2 -0.03158 -5.69329 3 -0.03096 -5.43448 4 -0.03032 -5.17567 5 -0.02963 -4.91686 6 -0.02890 -4.65805 7 -0.02811 -4.39924 8 -0.02727 -4.14043 9 -0.02636 -3.88163 10 -0.02537 -3.62282 11 -0.02428 -3.36402 12 -0.02309 -3.10521 13 -0.02177 -2.84640 14 -0.02030 -2.58759 15 -0.01866 -2.32878 16 -0.01684 -2.06998 17 -0.01482 -1.81120 18 -0.01259 -1.55243 19 -0.01017 -1.29369 20 -0.00760 -1.03497 21 -0.00500 -0.77625 22 -0.00258 -0.51753 23 -0.00074 -0.25881 24 0.00000 0.00000 25 -0.00088 0.25886 26 -0.00359 0.51764 27 -0.00797 0.77643 28 -0.01365 1.03521 29 -0.02032 1.29400 30 -0.02773 1.55279 31 -0.03572 1.81159 32 -0.04416 2.07039 33 -0.05290 2.32921 34 -0.06178 2.58802 35 -0.07061 2.84684 36 -0.07911 3.10565 37 -0.08699 3.36445 38 -0.09389 3.62321 39 -0.09945 3.88183 40 -0.10337 4.13992 41 -0.10566 4.39585 42 -0.10678 4.64818 43 -0.10738 4.90158 44 -0.10779 5.15845 45 -0.10811 5.41666 46 -0.10835 5.67538 47 -0.10852 5.93418 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 47 Total number of Hessian calculations: 47 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580782 -0.760290 -0.477133 2 1 0 -3.628196 -1.124117 -0.280367 3 6 0 -2.580652 0.761798 -0.476084 4 1 0 -3.627865 1.125544 -0.278078 5 6 0 -1.688438 -1.408496 0.513797 6 1 0 -1.667752 -2.509519 0.480072 7 6 0 -1.687560 1.408499 0.515153 8 1 0 -1.666085 2.509537 0.482383 9 6 0 -0.974321 0.723560 1.424802 10 6 0 -0.974856 -0.724872 1.424168 11 6 0 0.488502 -0.675093 -1.316296 12 6 0 0.488596 0.675215 -1.316244 13 1 0 -0.349531 1.231291 2.176117 14 1 0 -0.350580 -1.233723 2.175153 15 6 0 1.505394 1.136591 -0.320174 16 6 0 1.505170 -1.136690 -0.320194 17 8 0 2.110652 -0.000115 0.253340 18 8 0 1.890895 2.224089 0.068002 19 8 0 1.890375 -2.224274 0.068034 20 1 0 -2.308800 1.132972 -1.502785 21 1 0 -2.308281 -1.130110 -1.504155 22 1 0 -0.109994 1.382149 -1.890937 23 1 0 -0.110144 -1.381912 -1.891072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126127 0.000000 3 C 1.522088 2.166178 0.000000 4 H 2.166189 2.249661 1.126132 0.000000 5 C 1.482697 2.115237 2.546779 3.287826 0.000000 6 H 2.193095 2.518124 3.528333 4.198871 1.101734 7 C 2.546787 3.288322 1.482695 2.115198 2.816995 8 H 3.528330 4.199417 2.193099 2.518396 3.918222 9 C 2.898256 3.655758 2.489002 3.178473 2.426017 10 C 2.489016 3.178844 2.898228 3.655152 1.343621 11 C 3.183073 4.268720 3.491463 4.611362 2.937037 12 C 3.490825 4.610705 3.183339 4.269172 3.525674 13 H 3.998076 4.725664 3.497498 4.096551 3.394769 14 H 3.497507 4.096872 3.998047 4.724942 2.140213 15 C 4.507730 5.609468 4.106160 5.133443 4.168158 16 C 4.106253 5.133536 4.508049 5.609592 3.311881 17 O 4.808431 5.872188 4.808420 5.871975 4.060106 18 O 5.403664 6.464689 4.735933 5.637667 5.119183 19 O 4.736211 5.637939 5.403959 6.464677 3.697581 20 H 2.170341 2.886098 1.125073 1.799971 3.303106 21 H 1.125076 1.799963 2.170353 2.886614 2.129280 22 H 3.562819 4.610102 2.913896 3.878476 4.007733 23 H 2.913707 3.877824 3.563859 4.611230 2.876650 6 7 8 9 10 6 H 0.000000 7 C 3.918226 0.000000 8 H 5.019057 1.101735 0.000000 9 C 3.438919 1.343620 2.134574 0.000000 10 C 2.134570 2.426011 3.438918 1.448432 0.000000 11 C 3.352833 3.525735 4.244921 3.407301 3.107095 12 C 4.244893 2.937239 3.352975 3.107378 3.407608 13 H 4.313692 2.140217 2.497191 1.101193 2.187014 14 H 2.497178 3.394769 4.313701 2.187015 1.101194 15 C 4.899324 3.311595 3.547866 3.060150 3.558007 16 C 3.548594 4.167652 4.898567 3.557165 3.059890 17 O 4.541459 4.059453 4.540325 3.378326 3.378827 18 O 5.936398 3.697360 3.592394 3.507414 4.329906 19 O 3.593245 5.118455 5.935407 4.328629 3.506687 20 H 4.196476 2.129302 2.499781 3.243335 3.714572 21 H 2.500040 3.302640 4.195924 3.714072 3.243041 22 H 4.815950 2.877269 3.053697 3.489258 4.022119 23 H 3.052861 4.008061 4.816390 4.021795 3.488588 11 12 13 14 15 11 C 0.000000 12 C 1.350308 0.000000 13 H 4.066147 3.634318 0.000000 14 H 3.634053 4.066708 2.465014 0.000000 15 C 2.304025 1.496297 3.111460 3.910202 0.000000 16 C 1.496297 2.304027 3.908814 3.111267 2.273282 17 O 2.355997 2.355999 3.356477 3.357501 1.409736 18 O 3.505460 2.506311 3.232539 4.628257 1.217351 19 O 2.506308 3.505460 4.626243 3.231566 3.405045 20 H 3.335982 2.840733 4.169259 4.791983 3.993327 21 H 2.839776 3.334220 4.791379 4.169009 4.591717 22 H 2.218254 1.090109 4.076894 4.840842 2.266511 23 H 1.090109 2.218262 4.840265 4.076022 3.379430 16 17 18 19 20 16 C 0.000000 17 O 1.409735 0.000000 18 O 3.405043 2.242706 0.000000 19 O 1.217351 2.242709 4.448364 0.000000 20 H 4.593067 4.888703 4.614689 5.601040 0.000000 21 H 3.993021 4.888010 5.599590 4.614942 2.263083 22 H 3.379429 3.382284 2.924015 4.565669 2.246664 23 H 2.266502 3.382277 4.565674 2.923995 3.362960 21 22 23 21 H 0.000000 22 H 3.360581 0.000000 23 H 2.246089 2.764061 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): 1.1916105 0.7570892 0.6005757 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55558 -1.45635 -1.43638 -1.38586 -1.26981 Alpha occ. eigenvalues -- -1.17598 -1.17573 -0.98244 -0.89563 -0.84666 Alpha occ. eigenvalues -- -0.84280 -0.83328 -0.68849 -0.65548 -0.64666 Alpha occ. eigenvalues -- -0.64665 -0.62248 -0.60545 -0.59490 -0.56701 Alpha occ. eigenvalues -- -0.56231 -0.56086 -0.55686 -0.52719 -0.50614 Alpha occ. eigenvalues -- -0.47385 -0.46985 -0.44685 -0.44567 -0.44240 Alpha occ. eigenvalues -- -0.43583 -0.43428 -0.41948 -0.33753 Alpha virt. eigenvalues -- -0.04971 -0.00086 0.04266 0.04302 0.05300 Alpha virt. eigenvalues -- 0.06633 0.07223 0.08950 0.12536 0.12563 Alpha virt. eigenvalues -- 0.12733 0.12860 0.13481 0.14074 0.14304 Alpha virt. eigenvalues -- 0.14682 0.14869 0.15719 0.16059 0.16387 Alpha virt. eigenvalues -- 0.17669 0.17797 0.18451 0.19813 0.19936 Alpha virt. eigenvalues -- 0.21024 0.21541 0.21780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132074 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.904296 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.132080 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.904291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162066 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868789 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.162059 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868780 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.146847 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.146830 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151132 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151142 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856683 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.680153 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.680152 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.254321 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.236587 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.236587 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.922209 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.922225 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.812008 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.812006 Mulliken charges: 1 1 C -0.132074 2 H 0.095704 3 C -0.132080 4 H 0.095709 5 C -0.162066 6 H 0.131211 7 C -0.162059 8 H 0.131220 9 C -0.146847 10 C -0.146830 11 C -0.151132 12 C -0.151142 13 H 0.143317 14 H 0.143317 15 C 0.319847 16 C 0.319848 17 O -0.254321 18 O -0.236587 19 O -0.236587 20 H 0.077791 21 H 0.077775 22 H 0.187992 23 H 0.187994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041404 3 C 0.041420 5 C -0.030856 7 C -0.030839 9 C -0.003530 10 C -0.003513 11 C 0.036863 12 C 0.036849 15 C 0.319847 16 C 0.319848 17 O -0.254321 18 O -0.236587 19 O -0.236587 APT charges: 1 1 C -0.132074 2 H 0.095704 3 C -0.132080 4 H 0.095709 5 C -0.162066 6 H 0.131211 7 C -0.162059 8 H 0.131220 9 C -0.146847 10 C -0.146830 11 C -0.151132 12 C -0.151142 13 H 0.143317 14 H 0.143317 15 C 0.319847 16 C 0.319848 17 O -0.254321 18 O -0.236587 19 O -0.236587 20 H 0.077791 21 H 0.077775 22 H 0.187992 23 H 0.187994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041404 3 C 0.041420 5 C -0.030856 7 C -0.030839 9 C -0.003530 10 C -0.003513 11 C 0.036863 12 C 0.036849 15 C 0.319847 16 C 0.319848 17 O -0.254321 18 O -0.236587 19 O -0.236587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8861 Y= 0.0005 Z= -3.1410 Tot= 4.9968 N-N= 4.578879112284D+02 E-N=-8.180199501882D+02 KE=-4.691775077925D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.030 0.003 113.940 25.925 -0.003 53.797 This type of calculation cannot be archived. A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 3 minutes 55.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 13:40:35 2015.