Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2452. 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 15-Dec-2015 ****************************************** %chk=H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_A M1.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # irc=(maxpoints=90,recorrect=never,calcall) ram1 geom=connectivity ------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=90,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=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=90,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=90,44=3,71=1,131=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; --------------- ENDO_TS_IRC_AM1 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.30346 1.35726 0.29693 C 0.84606 0.69863 1.43605 C 0.84606 -0.69862 1.43605 C 1.30345 -1.35726 0.29694 H 1.15338 2.44428 0.19168 H 0.34895 1.2544 2.24561 H 0.34895 -1.25438 2.24561 H 1.15337 -2.44428 0.1917 C 2.40172 -0.76149 -0.51579 H 3.3763 -1.12957 -0.08817 H 2.35254 -1.14437 -1.56975 C 2.40173 0.76148 -0.51579 H 2.35256 1.14435 -1.56976 H 3.37631 1.12955 -0.08817 C -1.46697 -1.13961 -0.24327 C -0.27731 -0.70425 -1.0262 C -0.27731 0.70424 -1.0262 C -1.46697 1.13961 -0.24327 O -2.15489 0. 0.21848 H 0.14225 -1.34895 -1.80261 H 0.14224 1.34894 -1.80262 O -1.94947 -2.21957 0.05787 O -1.94946 2.21957 0.05787 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 = 90 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = 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 1.303462 1.357259 0.296933 2 6 0 0.846063 0.698626 1.436046 3 6 0 0.846059 -0.698617 1.436050 4 6 0 1.303452 -1.357259 0.296940 5 1 0 1.153382 2.444277 0.191681 6 1 0 0.348954 1.254399 2.245606 7 1 0 0.348948 -1.254382 2.245614 8 1 0 1.153366 -2.444277 0.191697 9 6 0 2.401724 -0.761489 -0.515792 10 1 0 3.376297 -1.129574 -0.088171 11 1 0 2.352542 -1.144366 -1.569753 12 6 0 2.401733 0.761475 -0.515794 13 1 0 2.352564 1.144352 -1.569756 14 1 0 3.376307 1.129550 -0.088166 15 6 0 -1.466968 -1.139612 -0.243268 16 6 0 -0.277313 -0.704246 -1.026196 17 6 0 -0.277310 0.704244 -1.026197 18 6 0 -1.466965 1.139614 -0.243269 19 8 0 -2.154886 0.000002 0.218482 20 1 0 0.142250 -1.348946 -1.802614 21 1 0 0.142241 1.348943 -1.802619 22 8 0 -1.949465 -2.219566 0.057871 23 8 0 -1.949459 2.219570 0.057868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393051 0.000000 3 C 2.394458 1.397243 0.000000 4 C 2.714518 2.394458 1.393050 0.000000 5 H 1.102366 2.165684 3.394213 3.805953 0.000000 6 H 2.172324 1.100631 2.171812 3.395456 2.506296 7 H 3.395456 2.171811 1.100631 2.172324 4.306487 8 H 3.805953 3.394213 2.165683 1.102366 4.888554 9 C 2.521070 2.891658 2.496745 1.490529 3.512237 10 H 3.260259 3.473850 2.985143 2.120575 4.218066 11 H 3.292903 3.834179 3.391612 2.151849 4.173607 12 C 1.490531 2.496746 2.891658 2.521070 2.211498 13 H 2.151853 3.391617 3.834183 3.292909 2.496098 14 H 2.120575 2.985139 3.473843 3.260254 2.597733 15 C 3.768483 3.398430 2.892176 2.830975 4.460905 16 C 2.915360 3.048386 2.706409 2.162391 3.666512 17 C 2.162393 2.706407 3.048383 2.915355 2.560824 18 C 2.830981 2.892174 3.398424 3.768476 2.959315 19 O 3.715975 3.313040 3.313037 3.715968 4.113373 20 H 3.616636 3.895744 3.377458 2.399289 4.403197 21 H 2.399296 3.377459 3.895746 3.616640 2.489858 22 O 4.840698 4.269682 3.468086 3.373751 5.603302 23 O 3.373756 3.468081 4.269675 4.840691 3.113844 6 7 8 9 10 6 H 0.000000 7 H 2.508781 0.000000 8 H 4.306486 2.506295 0.000000 9 C 3.987855 3.475945 2.211496 0.000000 10 H 4.504958 3.824522 2.597728 1.126117 0.000000 11 H 4.932079 4.310860 2.496097 1.122429 1.800938 12 C 3.475947 3.987854 3.512237 1.522964 2.169955 13 H 4.310864 4.932084 4.173614 2.178414 2.900666 14 H 3.824519 4.504949 4.218060 2.169955 2.259124 15 C 3.901712 3.083060 2.959307 3.896668 4.845758 16 C 3.864348 3.376328 2.560823 2.727825 3.796006 17 C 3.376325 3.864345 3.666508 3.096144 4.194237 18 C 3.083056 3.901704 4.460897 4.319168 5.350744 19 O 3.457160 3.457156 4.113362 4.677790 5.653668 20 H 4.817491 4.054604 2.489856 2.665753 3.666947 21 H 4.054602 4.817491 4.403202 3.348897 4.420577 22 O 4.705034 3.316700 3.113834 4.624708 5.438120 23 O 3.316693 4.705024 5.603294 5.305525 6.292994 11 12 13 14 15 11 H 0.000000 12 C 2.178412 0.000000 13 H 2.288718 1.122430 0.000000 14 H 2.900670 1.126117 1.800938 0.000000 15 C 4.043296 4.319172 4.643801 5.350744 0.000000 16 C 2.721268 3.096149 3.260219 4.194240 1.489228 17 C 3.260205 2.727830 2.721284 3.796012 2.329822 18 C 4.643787 3.896676 4.043314 4.845765 2.279226 19 O 4.982396 4.677796 4.982413 5.653672 1.408959 20 H 2.231920 3.348887 3.340097 4.420565 2.250547 21 H 3.340097 2.665772 2.231952 3.666969 3.348736 22 O 4.723609 5.305527 5.698471 6.292992 1.220569 23 O 5.698458 4.624716 4.723627 5.438130 3.406990 16 17 18 19 20 16 C 0.000000 17 C 1.408490 0.000000 18 C 2.329821 1.489229 0.000000 19 O 2.360184 2.360185 1.408959 0.000000 20 H 1.092930 2.234825 3.348740 3.343849 0.000000 21 H 2.234825 1.092928 2.250541 3.343843 2.697889 22 O 2.503495 3.538357 3.406990 2.234832 2.931664 23 O 3.538357 2.503496 1.220569 2.234833 4.535521 21 22 23 21 H 0.000000 22 O 4.535517 0.000000 23 O 2.931657 4.439136 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): 1.2578016 0.8581078 0.6509597 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 468.6230704109 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) = -0.515048023649E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083423 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.847284 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140038 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206894 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206893 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678884 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258661 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826731 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265267 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265267 Mulliken charges: 1 1 C -0.083422 2 C -0.150355 3 C -0.150355 4 C -0.083423 5 H 0.138724 6 H 0.152716 7 H 0.152716 8 H 0.138724 9 C -0.140038 10 H 0.099378 11 H 0.090103 12 C -0.140038 13 H 0.090103 14 H 0.099378 15 C 0.321116 16 C -0.206894 17 C -0.206893 18 C 0.321116 19 O -0.258661 20 H 0.173270 21 H 0.173269 22 O -0.265267 23 O -0.265267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055302 2 C 0.002361 3 C 0.002361 4 C 0.055301 9 C 0.049443 12 C 0.049443 15 C 0.321116 16 C -0.033624 17 C -0.033624 18 C 0.321116 19 O -0.258661 22 O -0.265267 23 O -0.265267 APT charges: 1 1 C -0.083422 2 C -0.150355 3 C -0.150355 4 C -0.083423 5 H 0.138724 6 H 0.152716 7 H 0.152716 8 H 0.138724 9 C -0.140038 10 H 0.099378 11 H 0.090103 12 C -0.140038 13 H 0.090103 14 H 0.099378 15 C 0.321116 16 C -0.206894 17 C -0.206893 18 C 0.321116 19 O -0.258661 20 H 0.173270 21 H 0.173269 22 O -0.265267 23 O -0.265267 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055302 2 C 0.002361 3 C 0.002361 4 C 0.055301 9 C 0.049443 12 C 0.049443 15 C 0.321116 16 C -0.033624 17 C -0.033624 18 C 0.321116 19 O -0.258661 22 O -0.265267 23 O -0.265267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686230704109D+02 E-N=-8.394495006492D+02 KE=-4.711708477939D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.324 0.000 116.029 0.814 0.000 72.226 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 0.000001039 0.000000529 0.000000366 2 6 0.000000912 0.000000583 0.000000147 3 6 0.000000783 -0.000000231 0.000000351 4 6 0.000000442 -0.000001433 0.000001647 5 1 0.000000132 0.000000060 0.000000077 6 1 -0.000000430 0.000000030 0.000000160 7 1 -0.000000504 -0.000000130 0.000000230 8 1 0.000000048 -0.000000256 -0.000000004 9 6 0.000000994 -0.000000300 -0.000000694 10 1 0.000000256 -0.000000250 0.000000121 11 1 0.000000284 -0.000000170 -0.000000578 12 6 -0.000000074 0.000001260 0.000000336 13 1 -0.000000111 -0.000000048 -0.000000151 14 1 0.000000135 0.000000176 0.000000044 15 6 -0.000000726 -0.000004671 -0.000000322 16 6 0.000000543 0.000003734 -0.000001369 17 6 -0.000001546 -0.000004029 -0.000000277 18 6 -0.000000541 0.000004586 -0.000000224 19 8 -0.000001605 0.000000272 0.000001126 20 1 -0.000001144 0.000000420 0.000000528 21 1 0.000000452 0.000000230 -0.000000388 22 8 0.000000302 0.000000449 -0.000000554 23 8 0.000000362 -0.000000812 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004671 RMS 0.000001201 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 1.372880 1.353311 0.272229 2 6 0 0.926966 0.693866 1.427726 3 6 0 0.926962 -0.693857 1.427730 4 6 0 1.372870 -1.353311 0.272236 5 1 0 1.232166 2.443014 0.178819 6 1 0 0.442356 1.257108 2.239678 7 1 0 0.442350 -1.257091 2.239686 8 1 0 1.232150 -2.443015 0.178835 9 6 0 2.484311 -0.761553 -0.527223 10 1 0 3.455920 -1.130873 -0.095249 11 1 0 2.438769 -1.143725 -1.581831 12 6 0 2.484320 0.761539 -0.527225 13 1 0 2.438791 1.143710 -1.581834 14 1 0 3.455930 1.130849 -0.095244 15 6 0 -1.383765 -1.139620 -0.254949 16 6 0 -0.183218 -0.710649 -1.025353 17 6 0 -0.183215 0.710647 -1.025354 18 6 0 -1.383762 1.139622 -0.254950 19 8 0 -2.072064 0.000002 0.205665 20 1 0 0.209326 -1.342724 -1.827715 21 1 0 0.209316 1.342721 -1.827721 22 8 0 -1.867738 -2.219319 0.046316 23 8 0 -1.867732 2.219323 0.046313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403167 0.000000 3 C 2.392681 1.387724 0.000000 4 C 2.706622 2.392681 1.403167 0.000000 5 H 1.102715 2.170814 3.390117 3.800080 0.000000 6 H 2.178528 1.100615 2.168033 3.398671 2.505456 7 H 3.398671 2.168033 1.100615 2.178527 4.308336 8 H 3.800081 3.390116 2.170813 1.102715 4.886029 9 C 2.519336 2.892299 2.500352 1.491514 3.512209 10 H 3.262708 3.470552 2.984305 2.126881 4.218159 11 H 3.287681 3.836629 3.397852 2.148868 4.173785 12 C 1.491516 2.500352 2.892298 2.519335 2.212182 13 H 2.148872 3.397856 3.836633 3.287686 2.498807 14 H 2.126882 2.984300 3.470545 3.262703 2.596539 15 C 3.753893 3.395960 2.893021 2.814715 4.457187 16 C 2.892246 3.036901 2.692656 2.125597 3.660455 17 C 2.125599 2.692654 3.036898 2.892241 2.540558 18 C 2.814721 2.893019 3.395954 3.753885 2.954668 19 O 3.701826 3.311958 3.311955 3.701818 4.109375 20 H 3.610018 3.906483 3.396168 2.400780 4.405020 21 H 2.400788 3.396169 3.906485 3.610023 2.506605 22 O 4.828698 4.266769 3.470690 3.361926 5.600385 23 O 3.361931 3.470686 4.266761 4.828691 3.110781 6 7 8 9 10 6 H 0.000000 7 H 2.514199 0.000000 8 H 4.308335 2.505454 0.000000 9 C 3.987519 3.474326 2.212180 0.000000 10 H 4.498433 3.814375 2.596535 1.125621 0.000000 11 H 4.934935 4.313065 2.498806 1.122643 1.801302 12 C 3.474328 3.987518 3.512209 1.523092 2.170676 13 H 4.313069 4.934940 4.173791 2.178142 2.901416 14 H 3.814371 4.498424 4.218153 2.170676 2.261722 15 C 3.911801 3.093816 2.954660 3.896033 4.842327 16 C 3.863138 3.369038 2.540556 2.714117 3.779551 17 C 3.369035 3.863135 3.660452 3.087264 4.183251 18 C 3.093813 3.911793 4.457179 4.318632 5.348193 19 O 3.469846 3.469842 4.109365 4.677354 5.650490 20 H 4.832920 4.074971 2.506602 2.684138 3.686014 21 H 4.074968 4.832921 4.405025 3.360783 4.434023 22 O 4.715180 3.327651 3.110772 4.625403 5.435632 23 O 3.327644 4.715169 5.600377 5.306114 6.291671 11 12 13 14 15 11 H 0.000000 12 C 2.178141 0.000000 13 H 2.287435 1.122643 0.000000 14 H 2.901421 1.125622 1.801301 0.000000 15 C 4.046282 4.318636 4.646090 5.348194 0.000000 16 C 2.715150 3.087268 3.259333 4.183254 1.489581 17 C 3.259319 2.714123 2.715166 3.779557 2.336307 18 C 4.646077 3.896041 4.046301 4.842334 2.279242 19 O 4.985065 4.677361 4.985082 5.650494 1.408780 20 H 2.251772 3.360773 3.348631 4.434012 2.247839 21 H 3.348632 2.684158 2.251805 3.686037 3.342683 22 O 4.727977 5.306116 5.701494 6.291670 1.220959 23 O 5.701482 4.625412 4.727996 5.435641 3.406976 16 17 18 19 20 16 C 0.000000 17 C 1.421295 0.000000 18 C 2.336307 1.489583 0.000000 19 O 2.363931 2.363933 1.408780 0.000000 20 H 1.094255 2.239241 3.342688 3.338007 0.000000 21 H 2.239241 1.094253 2.247833 3.338000 2.685445 22 O 2.502433 3.545532 3.406975 2.234397 2.931656 23 O 3.545531 2.502434 1.220959 2.234397 4.529275 21 22 23 21 H 0.000000 22 O 4.529271 0.000000 23 O 2.931648 4.438642 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): 1.2598870 0.8602280 0.6520575 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 468.8226352055 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.154855 0.000000 -0.021652 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) = -0.523837912920E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.23D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007510444 -0.002181299 -0.008285923 2 6 -0.000792603 -0.002684484 0.002109290 3 6 -0.000792725 0.002684852 0.002109460 4 6 -0.007511045 0.002180388 -0.008284671 5 1 -0.000081495 -0.000095738 -0.000012802 6 1 0.000638910 0.000103092 0.000220083 7 1 0.000638831 -0.000103195 0.000220150 8 1 -0.000081574 0.000095544 -0.000012880 9 6 0.000409560 -0.000068478 0.000064946 10 1 -0.000120791 -0.000052804 0.000183476 11 1 0.000192062 0.000035613 -0.000016633 12 6 0.000408475 0.000069426 0.000065969 13 1 0.000191664 -0.000035833 -0.000016205 14 1 -0.000120914 0.000052733 0.000183398 15 6 0.000495328 -0.000073332 -0.000091566 16 6 0.007533453 -0.004712582 0.006886637 17 6 0.007531391 0.004712313 0.006887660 18 6 0.000495553 0.000073259 -0.000091449 19 8 0.000613287 0.000000268 -0.001080419 20 1 -0.000910563 0.000588200 -0.000371025 21 1 -0.000909003 -0.000587578 -0.000371930 22 8 -0.000158707 0.000267573 -0.000147775 23 8 -0.000158650 -0.000267938 -0.000147791 ------------------------------------------------------------------- Cartesian Forces: Max 0.008285923 RMS 0.002806235 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 = 0.027964199 at pt 38 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 1.360428 1.349584 0.258719 2 6 0 0.925744 0.689305 1.430981 3 6 0 0.925740 -0.689296 1.430986 4 6 0 1.360418 -1.349585 0.258726 5 1 0 1.230636 2.442064 0.178475 6 1 0 0.454367 1.259987 2.245198 7 1 0 0.454360 -1.259970 2.245207 8 1 0 1.230619 -2.442065 0.178491 9 6 0 2.485005 -0.761628 -0.527127 10 1 0 3.453854 -1.132106 -0.091493 11 1 0 2.442598 -1.142968 -1.582393 12 6 0 2.485013 0.761614 -0.527129 13 1 0 2.442616 1.142953 -1.582395 14 1 0 3.453863 1.132083 -0.091490 15 6 0 -1.382862 -1.139615 -0.255208 16 6 0 -0.171055 -0.717685 -1.013495 17 6 0 -0.171053 0.717684 -1.013496 18 6 0 -1.382859 1.139617 -0.255209 19 8 0 -2.071311 0.000002 0.204349 20 1 0 0.194009 -1.335658 -1.840562 21 1 0 0.194010 1.335654 -1.840565 22 8 0 -1.867985 -2.219070 0.046175 23 8 0 -1.867979 2.219073 0.046172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413902 0.000000 3 C 2.391693 1.378600 0.000000 4 C 2.699169 2.391693 1.413902 0.000000 5 H 1.103086 2.175752 3.386319 3.794718 0.000000 6 H 2.185195 1.100375 2.164449 3.402480 2.504245 7 H 3.402480 2.164449 1.100375 2.185195 4.310341 8 H 3.794719 3.386319 2.175752 1.103086 4.884129 9 C 2.517825 2.893215 2.504146 1.492634 3.512116 10 H 3.265558 3.467969 2.984189 2.133641 4.217852 11 H 3.282316 3.839075 3.403987 2.145583 4.173963 12 C 1.492634 2.504145 2.893213 2.517825 2.212521 13 H 2.145583 3.403988 3.839077 3.282320 2.501449 14 H 2.133641 2.984184 3.467962 3.265554 2.594547 15 C 3.739769 3.393795 2.894077 2.798893 4.454983 16 C 2.870117 3.026227 2.679412 2.088840 3.656439 17 C 2.088843 2.679410 3.026225 2.870114 2.521709 18 C 2.798898 2.894074 3.393788 3.739762 2.952085 19 O 3.687976 3.310908 3.310904 3.687968 4.106969 20 H 3.602505 3.916492 3.414123 2.401607 4.407073 21 H 2.401607 3.414121 3.916490 3.602505 2.524928 22 O 4.816962 4.263948 3.473156 3.350190 5.598672 23 O 3.350194 3.473151 4.263940 4.816955 3.109444 6 7 8 9 10 6 H 0.000000 7 H 2.519958 0.000000 8 H 4.310341 2.504245 0.000000 9 C 3.987006 3.472420 2.212521 0.000000 10 H 4.492123 3.804403 2.594543 1.125033 0.000000 11 H 4.937379 4.314777 2.501451 1.122855 1.801538 12 C 3.472420 3.987004 3.512117 1.523243 2.171315 13 H 4.314777 4.937381 4.173968 2.177801 2.901945 14 H 3.804399 4.492114 4.217848 2.171315 2.264190 15 C 3.922439 3.105148 2.952077 3.895794 4.839492 16 C 3.862826 3.362194 2.521707 2.700581 3.763216 17 C 3.362192 3.862823 3.656437 3.078890 4.172740 18 C 3.105145 3.922431 4.454975 4.318454 5.346150 19 O 3.483056 3.483052 4.106959 4.677089 5.647712 20 H 4.847535 4.094755 2.524930 2.702459 3.705032 21 H 4.094750 4.847533 4.407075 3.372294 4.446985 22 O 4.725765 3.338997 3.109435 4.626158 5.433453 23 O 3.338990 4.725755 5.598664 5.306763 6.290570 11 12 13 14 15 11 H 0.000000 12 C 2.177801 0.000000 13 H 2.285921 1.122855 0.000000 14 H 2.901949 1.125033 1.801538 0.000000 15 C 4.049145 4.318457 4.648206 5.346151 0.000000 16 C 2.708449 3.078892 3.258358 4.172741 1.490469 17 C 3.258349 2.700587 2.708462 3.763222 2.343723 18 C 4.648196 3.895800 4.049159 4.839498 2.279231 19 O 4.987405 4.677094 4.987417 5.647715 1.408503 20 H 2.271549 3.372293 3.356545 4.446982 2.244616 21 H 3.356541 2.702468 2.271566 3.705044 3.335691 22 O 4.731951 5.306765 5.704097 6.290568 1.221229 23 O 5.704088 4.626165 4.731965 5.433462 3.406898 16 17 18 19 20 16 C 0.000000 17 C 1.435369 0.000000 18 C 2.343723 1.490470 0.000000 19 O 2.368373 2.368374 1.408503 0.000000 20 H 1.095081 2.243551 3.335692 3.331265 0.000000 21 H 2.243551 1.095081 2.244616 3.331264 2.671312 22 O 2.501325 3.553449 3.406898 2.233974 2.931213 23 O 3.553449 2.501325 1.221229 2.233974 4.521911 21 22 23 21 H 0.000000 22 O 4.521910 0.000000 23 O 2.931213 4.438143 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): 1.2617317 0.8622124 0.6530661 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 469.0017352877 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= -0.000059 0.000000 -0.000072 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.550980583436E-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=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.42D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015492201 -0.004698959 -0.016340366 2 6 -0.001430391 -0.004611516 0.003675002 3 6 -0.001430402 0.004611514 0.003674957 4 6 -0.015492094 0.004698825 -0.016340438 5 1 -0.000162765 -0.000181330 -0.000039660 6 1 0.001303241 0.000266916 0.000509827 7 1 0.001303221 -0.000266919 0.000509825 8 1 -0.000162758 0.000181312 -0.000039663 9 6 0.000771253 -0.000096033 0.000087381 10 1 -0.000250627 -0.000133633 0.000405824 11 1 0.000416673 0.000084239 -0.000052290 12 6 0.000770956 0.000096050 0.000087391 13 1 0.000416593 -0.000084252 -0.000052295 14 1 -0.000250646 0.000133675 0.000405784 15 6 0.001108917 -0.000093482 -0.000126788 16 6 0.015149194 -0.008511185 0.014271192 17 6 0.015149046 0.008511076 0.014271080 18 6 0.001108994 0.000093553 -0.000126885 19 8 0.001241141 0.000000073 -0.002277444 20 1 -0.001645655 0.000964371 -0.000958279 21 1 -0.001645467 -0.000964277 -0.000958367 22 8 -0.000388104 0.000516240 -0.000292924 23 8 -0.000388121 -0.000516258 -0.000292864 ------------------------------------------------------------------- Cartesian Forces: Max 0.016340438 RMS 0.005606211 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 = 0.015250365 at pt 24 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 1.347662 1.345688 0.245294 2 6 0 0.924598 0.685479 1.433893 3 6 0 0.924594 -0.685470 1.433897 4 6 0 1.347652 -1.345689 0.245301 5 1 0 1.229039 2.440774 0.177954 6 1 0 0.467027 1.263023 2.250703 7 1 0 0.467020 -1.263006 2.250711 8 1 0 1.229023 -2.440775 0.177969 9 6 0 2.485586 -0.761691 -0.527054 10 1 0 3.451374 -1.133500 -0.087350 11 1 0 2.446735 -1.142158 -1.582959 12 6 0 2.485594 0.761677 -0.527055 13 1 0 2.446752 1.142143 -1.582961 14 1 0 3.451384 1.133477 -0.087346 15 6 0 -1.381894 -1.139638 -0.255262 16 6 0 -0.158682 -0.724429 -1.001562 17 6 0 -0.158680 0.724427 -1.001563 18 6 0 -1.381891 1.139640 -0.255263 19 8 0 -2.070556 0.000002 0.202910 20 1 0 0.179294 -1.327947 -1.851876 21 1 0 0.179296 1.327943 -1.851879 22 8 0 -1.868244 -2.218767 0.045989 23 8 0 -1.868238 2.218771 0.045986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423948 0.000000 3 C 2.391102 1.370949 0.000000 4 C 2.691377 2.391102 1.423948 0.000000 5 H 1.103549 2.179708 3.382822 3.788919 0.000000 6 H 2.191807 1.100049 2.161751 3.406247 2.502808 7 H 3.406247 2.161751 1.100049 2.191807 4.312191 8 H 3.788920 3.382822 2.179708 1.103549 4.881549 9 C 2.516434 2.894184 2.507556 1.494149 3.511656 10 H 3.268430 3.465179 2.983210 2.140404 4.217179 11 H 3.277171 3.841687 3.409824 2.142882 4.173847 12 C 1.494149 2.507555 2.894182 2.516434 2.212540 13 H 2.142882 3.409824 3.841688 3.277175 2.504014 14 H 2.140403 2.983206 3.465172 3.268426 2.591954 15 C 3.725303 3.391784 2.894721 2.782704 4.452415 16 C 2.847649 3.015423 2.665795 2.051749 3.651785 17 C 2.051752 2.665793 3.015420 2.847646 2.502573 18 C 2.782710 2.894719 3.391778 3.725296 2.949166 19 O 3.673811 3.310007 3.310004 3.673803 4.104305 20 H 3.593262 3.925002 3.429949 2.400735 4.407429 21 H 2.400735 3.429946 3.925000 3.593262 2.541766 22 O 4.804905 4.261559 3.475231 3.338260 5.596597 23 O 3.338265 3.475227 4.261551 4.804899 3.108026 6 7 8 9 10 6 H 0.000000 7 H 2.526030 0.000000 8 H 4.312190 2.502808 0.000000 9 C 3.986224 3.470145 2.212540 0.000000 10 H 4.485103 3.793372 2.591951 1.124424 0.000000 11 H 4.939748 4.316353 2.504016 1.123032 1.801728 12 C 3.470145 3.986223 3.511656 1.523368 2.172043 13 H 4.316353 4.939750 4.173853 2.177391 2.902529 14 H 3.793368 4.485094 4.217174 2.172043 2.266978 15 C 3.933338 3.116666 2.949158 3.895397 4.836188 16 C 3.862474 3.355421 2.502571 2.686763 3.746415 17 C 3.355418 3.862471 3.651783 3.070154 4.161751 18 C 3.116663 3.933330 4.452407 4.318137 5.343764 19 O 3.496857 3.496852 4.104295 4.676693 5.644537 20 H 4.860769 4.113177 2.541769 2.719335 3.722616 21 H 4.113172 4.860766 4.407431 3.382411 4.458561 22 O 4.736783 3.350781 3.108017 4.626801 5.430831 23 O 3.350775 4.736773 5.596589 5.307289 6.289179 11 12 13 14 15 11 H 0.000000 12 C 2.177391 0.000000 13 H 2.284302 1.123032 0.000000 14 H 2.902533 1.124424 1.801728 0.000000 15 C 4.052306 4.318140 4.650574 5.343765 0.000000 16 C 2.701984 3.070156 3.257361 4.161751 1.491848 17 C 3.257352 2.686769 2.701996 3.746421 2.351160 18 C 4.650565 3.895403 4.052319 4.836194 2.279278 19 O 4.989968 4.676698 4.989979 5.644540 1.408175 20 H 2.290878 3.382410 3.363782 4.458559 2.240969 21 H 3.363777 2.719343 2.290894 3.722627 3.327980 22 O 4.736201 5.307290 5.706872 6.289178 1.221396 23 O 5.706864 4.626808 4.736215 5.430839 3.406786 16 17 18 19 20 16 C 0.000000 17 C 1.448855 0.000000 18 C 2.351160 1.491848 0.000000 19 O 2.372934 2.372935 1.408175 0.000000 20 H 1.096128 2.247108 3.327981 3.323766 0.000000 21 H 2.247108 1.096128 2.240969 3.323766 2.655890 22 O 2.500603 3.561231 3.406786 2.233493 2.930506 23 O 3.561231 2.500603 1.221396 2.233493 4.513699 21 22 23 21 H 0.000000 22 O 4.513699 0.000000 23 O 2.930505 4.437538 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): 1.2636801 0.8642714 0.6540967 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 469.1988120278 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.594715926079E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.79D-05 Max=4.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.20D-08 Max=5.45D-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 -0.022451005 -0.006990744 -0.022922692 2 6 -0.001858751 -0.005475291 0.004525258 3 6 -0.001858744 0.005475263 0.004525157 4 6 -0.022450888 0.006990666 -0.022922832 5 1 -0.000247134 -0.000267887 -0.000095204 6 1 0.001911552 0.000421873 0.000743128 7 1 0.001911535 -0.000421884 0.000743117 8 1 -0.000247119 0.000267883 -0.000095208 9 6 0.000862542 -0.000104864 0.000079865 10 1 -0.000410780 -0.000214963 0.000638365 11 1 0.000636356 0.000123188 -0.000079348 12 6 0.000862280 0.000104865 0.000079812 13 1 0.000636294 -0.000123202 -0.000079352 14 1 -0.000410802 0.000215002 0.000638328 15 6 0.001772678 -0.000107989 0.000136835 16 6 0.021651383 -0.011253041 0.020497640 17 6 0.021651378 0.011252995 0.020497395 18 6 0.001772744 0.000108057 0.000136742 19 8 0.001755025 0.000000071 -0.003505306 20 1 -0.002138613 0.001316187 -0.001266084 21 1 -0.002138565 -0.001316184 -0.001266087 22 8 -0.000605680 0.000793423 -0.000504788 23 8 -0.000605687 -0.000793424 -0.000504739 ------------------------------------------------------------------- Cartesian Forces: Max 0.022922832 RMS 0.007938519 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 = 0.008993683 at pt 24 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 1.334525 1.341555 0.232007 2 6 0 0.923564 0.682411 1.436348 3 6 0 0.923560 -0.682402 1.436353 4 6 0 1.334515 -1.341556 0.232014 5 1 0 1.227177 2.439094 0.177067 6 1 0 0.480316 1.266217 2.256097 7 1 0 0.480309 -1.266201 2.256105 8 1 0 1.227160 -2.439095 0.177082 9 6 0 2.485995 -0.761739 -0.527019 10 1 0 3.448344 -1.135073 -0.082664 11 1 0 2.451276 -1.141337 -1.583527 12 6 0 2.486002 0.761725 -0.527020 13 1 0 2.451292 1.141322 -1.583529 14 1 0 3.448353 1.135050 -0.082661 15 6 0 -1.380783 -1.139680 -0.255078 16 6 0 -0.146109 -0.730710 -0.989492 17 6 0 -0.146107 0.730709 -0.989494 18 6 0 -1.380780 1.139682 -0.255079 19 8 0 -2.069795 0.000002 0.201314 20 1 0 0.165640 -1.319749 -1.861319 21 1 0 0.165642 1.319745 -1.861322 22 8 0 -1.868520 -2.218410 0.045744 23 8 0 -1.868514 2.218414 0.045741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433108 0.000000 3 C 2.390762 1.364813 0.000000 4 C 2.683111 2.390762 1.433108 0.000000 5 H 1.104144 2.182638 3.379604 3.782573 0.000000 6 H 2.198247 1.099676 2.159991 3.409846 2.501161 7 H 3.409846 2.159991 1.099676 2.198247 4.313864 8 H 3.782573 3.379604 2.182638 1.104144 4.878190 9 C 2.515124 2.895094 2.510443 1.496070 3.510797 10 H 3.271229 3.461960 2.981084 2.147075 4.216126 11 H 3.272316 3.844426 3.415291 2.140895 4.173440 12 C 1.496070 2.510442 2.895093 2.515124 2.212227 13 H 2.140895 3.415291 3.844427 3.272319 2.506465 14 H 2.147075 2.981079 3.461953 3.271225 2.588748 15 C 3.710347 3.389831 2.894829 2.766018 4.449250 16 C 2.824645 3.004299 2.651650 2.014313 3.646154 17 C 2.014316 2.651649 3.004297 2.824643 2.483013 18 C 2.766023 2.894827 3.389825 3.710341 2.945617 19 O 3.659248 3.309258 3.309255 3.659241 4.101192 20 H 3.582017 3.931629 3.443151 2.397663 4.405767 21 H 2.397663 3.443148 3.931627 3.582017 2.556331 22 O 4.792446 4.259610 3.476898 3.326109 5.594008 23 O 3.326114 3.476894 4.259602 4.792439 3.106323 6 7 8 9 10 6 H 0.000000 7 H 2.532418 0.000000 8 H 4.313864 2.501161 0.000000 9 C 3.985108 3.467425 2.212227 0.000000 10 H 4.477186 3.781041 2.588745 1.123809 0.000000 11 H 4.942035 4.317763 2.506468 1.123169 1.801880 12 C 3.467424 3.985106 3.510797 1.523464 2.172878 13 H 4.317762 4.942037 4.173445 2.176938 2.903219 14 H 3.781037 4.477178 4.216122 2.172878 2.270124 15 C 3.944366 3.128212 2.945609 3.894710 4.832207 16 C 3.861862 3.348589 2.483011 2.672605 3.729067 17 C 3.348587 3.861859 3.646151 3.060922 4.150128 18 C 3.128209 3.944359 4.449243 4.317557 5.340850 19 O 3.511196 3.511191 4.101182 4.676103 5.640824 20 H 4.872305 4.129777 2.556333 2.734187 3.738163 21 H 4.129773 4.872303 4.405768 3.390719 4.468320 22 O 4.748191 3.362944 3.106314 4.627282 5.427628 23 O 3.362937 4.748180 5.594000 5.307646 6.287395 11 12 13 14 15 11 H 0.000000 12 C 2.176938 0.000000 13 H 2.282659 1.123169 0.000000 14 H 2.903223 1.123809 1.801881 0.000000 15 C 4.055793 4.317560 4.653231 5.340851 0.000000 16 C 2.695905 3.060924 3.256360 4.150129 1.493667 17 C 3.256352 2.672610 2.695917 3.729073 2.358420 18 C 4.653222 3.894715 4.055806 4.832212 2.279361 19 O 4.992834 4.676107 4.992845 5.640827 1.407801 20 H 2.309357 3.390718 3.370200 4.468318 2.236931 21 H 3.370195 2.734194 2.309372 3.738173 3.319672 22 O 4.740806 5.307648 5.709913 6.287394 1.221491 23 O 5.709906 4.627289 4.740820 5.427636 3.406635 16 17 18 19 20 16 C 0.000000 17 C 1.461419 0.000000 18 C 2.358419 1.493667 0.000000 19 O 2.377504 2.377505 1.407801 0.000000 20 H 1.097377 2.249810 3.319672 3.315625 0.000000 21 H 2.249810 1.097377 2.236931 3.315625 2.639494 22 O 2.500332 3.568715 3.406635 2.232950 2.929554 23 O 3.568714 2.500332 1.221491 2.232950 4.504804 21 22 23 21 H 0.000000 22 O 4.504804 0.000000 23 O 2.929554 4.436824 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): 1.2658110 0.8664488 0.6551706 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 469.4221105519 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.651536074309E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.06D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028120503 -0.009005765 -0.027734506 2 6 -0.002038316 -0.005395678 0.004591154 3 6 -0.002038320 0.005395639 0.004591025 4 6 -0.028120384 0.009005713 -0.027734686 5 1 -0.000359738 -0.000374606 -0.000193450 6 1 0.002424676 0.000550024 0.000892944 7 1 0.002424657 -0.000550042 0.000892930 8 1 -0.000359720 0.000374602 -0.000193456 9 6 0.000644016 -0.000093348 0.000021839 10 1 -0.000600197 -0.000292594 0.000879877 11 1 0.000846430 0.000146153 -0.000096134 12 6 0.000643755 0.000093353 0.000021774 13 1 0.000846371 -0.000146169 -0.000096138 14 1 -0.000600219 0.000292633 0.000879838 15 6 0.002532825 -0.000125292 0.000669547 16 6 0.026746086 -0.012735258 0.025409575 17 6 0.026746091 0.012735206 0.025409289 18 6 0.002532900 0.000125359 0.000669457 19 8 0.002156020 0.000000066 -0.004730531 20 1 -0.002357723 0.001610971 -0.001290702 21 1 -0.002357707 -0.001610977 -0.001290711 22 8 -0.000795499 0.001094412 -0.000784489 23 8 -0.000795500 -0.001094403 -0.000784447 ------------------------------------------------------------------- Cartesian Forces: Max 0.028120503 RMS 0.009722125 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 = 0.005999634 at pt 24 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 1.321050 1.337185 0.218887 2 6 0 0.922652 0.680010 1.438319 3 6 0 0.922648 -0.680001 1.438323 4 6 0 1.321041 -1.337186 0.218894 5 1 0 1.224916 2.437016 0.175703 6 1 0 0.494125 1.269532 2.261260 7 1 0 0.494118 -1.269515 2.261268 8 1 0 1.224900 -2.437017 0.175718 9 6 0 2.486187 -0.761772 -0.527025 10 1 0 3.444699 -1.136807 -0.077380 11 1 0 2.456233 -1.140556 -1.584076 12 6 0 2.486194 0.761758 -0.527026 13 1 0 2.456249 1.140541 -1.584078 14 1 0 3.444708 1.136784 -0.077377 15 6 0 -1.379481 -1.139730 -0.254637 16 6 0 -0.133392 -0.736491 -0.977277 17 6 0 -0.133390 0.736489 -0.977279 18 6 0 -1.379477 1.139732 -0.254638 19 8 0 -2.069026 0.000002 0.199548 20 1 0 0.153372 -1.311235 -1.868752 21 1 0 0.153374 1.311230 -1.868755 22 8 0 -1.868811 -2.218000 0.045432 23 8 0 -1.868805 2.218003 0.045429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441394 0.000000 3 C 2.390562 1.360011 0.000000 4 C 2.674370 2.390563 1.441394 0.000000 5 H 1.104869 2.184636 3.376592 3.775673 0.000000 6 H 2.204467 1.099274 2.159059 3.413214 2.499325 7 H 3.413213 2.159059 1.099274 2.204467 4.315324 8 H 3.775673 3.376592 2.184636 1.104869 4.874033 9 C 2.513871 2.895851 2.512754 1.498353 3.509540 10 H 3.273880 3.458162 2.977712 2.153568 4.214700 11 H 3.267799 3.847233 3.420364 2.139632 4.172767 12 C 1.498353 2.512754 2.895850 2.513871 2.211592 13 H 2.139632 3.420364 3.847234 3.267803 2.508756 14 H 2.153567 2.977707 3.458156 3.273876 2.584981 15 C 3.694888 3.387827 2.894350 2.748824 4.445355 16 C 2.801132 2.992793 2.636956 1.976621 3.639438 17 C 1.976624 2.636954 2.992790 2.801129 2.462956 18 C 2.748829 2.894348 3.387820 3.694882 2.941259 19 O 3.644317 3.308641 3.308637 3.644310 4.097518 20 H 3.568730 3.936187 3.453547 2.392152 4.401975 21 H 2.392152 3.453545 3.936185 3.568730 2.568152 22 O 4.779607 4.258035 3.478193 3.313771 5.590822 23 O 3.313775 3.478189 4.258027 4.779600 3.104198 6 7 8 9 10 6 H 0.000000 7 H 2.539047 0.000000 8 H 4.315324 2.499324 0.000000 9 C 3.983597 3.464206 2.211592 0.000000 10 H 4.468287 3.767335 2.584978 1.123199 0.000000 11 H 4.944189 4.318935 2.508758 1.123268 1.802002 12 C 3.464205 3.983595 3.509541 1.523530 2.173813 13 H 4.318934 4.944190 4.172771 2.176477 2.904046 14 H 3.767331 4.468279 4.214695 2.173813 2.273591 15 C 3.955335 3.139585 2.941251 3.893640 4.827436 16 C 3.860833 3.341565 2.462954 2.658112 3.711172 17 C 3.341563 3.860830 3.639436 3.051180 4.137847 18 C 3.139582 3.955327 4.445348 4.316627 5.337295 19 O 3.525919 3.525915 4.097509 4.675272 5.636504 20 H 4.881954 4.144263 2.568154 2.746665 3.751303 21 H 4.144259 4.881951 4.401977 3.396998 4.476017 22 O 4.759857 3.375350 3.104189 4.627560 5.423785 23 O 3.375344 4.759846 5.590814 5.307798 6.285154 11 12 13 14 15 11 H 0.000000 12 C 2.176477 0.000000 13 H 2.281097 1.123268 0.000000 14 H 2.904049 1.123199 1.802002 0.000000 15 C 4.059570 4.316630 4.656165 5.337296 0.000000 16 C 2.690285 3.051182 3.255411 4.137847 1.495843 17 C 3.255403 2.658117 2.690296 3.711178 2.365407 18 C 4.656156 3.893646 4.059582 4.827441 2.279462 19 O 4.996014 4.675277 4.996025 5.636507 1.407389 20 H 2.326659 3.396997 3.375720 4.476016 2.232581 21 H 3.375716 2.746672 2.326674 3.751313 3.310925 22 O 4.745755 5.307800 5.713252 6.285152 1.221536 23 O 5.713244 4.627567 4.745768 5.423793 3.406442 16 17 18 19 20 16 C 0.000000 17 C 1.472980 0.000000 18 C 2.365407 1.495844 0.000000 19 O 2.382019 2.382020 1.407389 0.000000 20 H 1.098768 2.251695 3.310926 3.307001 0.000000 21 H 2.251695 1.098768 2.232581 3.307001 2.622465 22 O 2.500496 3.575840 3.406443 2.232346 2.928403 23 O 3.575839 2.500496 1.221536 2.232346 4.495421 21 22 23 21 H 0.000000 22 O 4.495421 0.000000 23 O 2.928404 4.436003 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): 1.2681564 0.8687631 0.6562975 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 469.6752965741 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.718197326218E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032669603 -0.010757409 -0.031143334 2 6 -0.002031931 -0.004817573 0.004099103 3 6 -0.002031949 0.004817524 0.004098956 4 6 -0.032669480 0.010757377 -0.031143547 5 1 -0.000497755 -0.000490126 -0.000323456 6 1 0.002841600 0.000649987 0.000966048 7 1 0.002841581 -0.000650010 0.000966031 8 1 -0.000497734 0.000490124 -0.000323463 9 6 0.000178026 -0.000069272 -0.000069223 10 1 -0.000807204 -0.000361429 0.001121097 11 1 0.001040948 0.000152223 -0.000102424 12 6 0.000177761 0.000069283 -0.000069296 13 1 0.001040889 -0.000152241 -0.000102428 14 1 -0.000807226 0.000361470 0.001121056 15 6 0.003381006 -0.000136243 0.001373303 16 6 0.030634124 -0.013287021 0.029270970 17 6 0.030634127 0.013286960 0.029270655 18 6 0.003381087 0.000136312 0.001373212 19 8 0.002472160 0.000000064 -0.005918861 20 1 -0.002354953 0.001834105 -0.001120270 21 1 -0.002354953 -0.001834116 -0.001120286 22 8 -0.000950265 0.001398584 -0.001111941 23 8 -0.000950257 -0.001398573 -0.001111901 ------------------------------------------------------------------- Cartesian Forces: Max 0.032669603 RMS 0.011073191 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 = 0.004343256 at pt 47 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 1.307296 1.332600 0.205945 2 6 0 0.921863 0.678153 1.439815 3 6 0 0.921858 -0.678144 1.439819 4 6 0 1.307286 -1.332601 0.205952 5 1 0 1.222191 2.434565 0.173821 6 1 0 0.508332 1.272922 2.266089 7 1 0 0.508324 -1.272906 2.266097 8 1 0 1.222175 -2.434566 0.173836 9 6 0 2.486138 -0.761791 -0.527071 10 1 0 3.440419 -1.138669 -0.071496 11 1 0 2.461575 -1.139859 -1.584581 12 6 0 2.486145 0.761777 -0.527072 13 1 0 2.461591 1.139844 -1.584583 14 1 0 3.440428 1.138646 -0.071494 15 6 0 -1.377961 -1.139781 -0.253937 16 6 0 -0.120589 -0.741786 -0.964924 17 6 0 -0.120587 0.741784 -0.964926 18 6 0 -1.377957 1.139783 -0.253939 19 8 0 -2.068248 0.000002 0.197612 20 1 0 0.142678 -1.302572 -1.874193 21 1 0 0.142680 1.302568 -1.874196 22 8 0 -1.869113 -2.217539 0.045048 23 8 0 -1.869107 2.217543 0.045045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448894 0.000000 3 C 2.390418 1.356298 0.000000 4 C 2.665201 2.390419 1.448894 0.000000 5 H 1.105714 2.185846 3.373709 3.768264 0.000000 6 H 2.210453 1.098857 2.158793 3.416320 2.497318 7 H 3.416320 2.158793 1.098857 2.210453 4.316546 8 H 3.768265 3.373709 2.185845 1.105714 4.869132 9 C 2.512659 2.896383 2.514482 1.500946 3.507920 10 H 3.276333 3.453698 2.973097 2.159825 4.212923 11 H 3.263648 3.850046 3.425040 2.139051 4.171877 12 C 1.500946 2.514481 2.896382 2.512659 2.210667 13 H 2.139052 3.425041 3.850047 3.263651 2.510856 14 H 2.159824 2.973092 3.453691 3.276329 2.580729 15 C 3.678962 3.385686 2.893283 2.731158 4.440689 16 C 2.777205 2.980889 2.621742 1.938773 3.631667 17 C 1.938776 2.621741 2.980887 2.777202 2.442397 18 C 2.731164 2.893281 3.385680 3.678956 2.936019 19 O 3.629075 3.308129 3.308126 3.629068 4.093245 20 H 3.553511 3.938661 3.461171 2.384159 4.396124 21 H 2.384160 3.461168 3.938659 3.553511 2.577040 22 O 4.766440 4.256754 3.479173 3.301290 5.587022 23 O 3.301295 3.479168 4.256746 4.766433 3.101581 6 7 8 9 10 6 H 0.000000 7 H 2.545828 0.000000 8 H 4.316546 2.497318 0.000000 9 C 3.981648 3.460458 2.210667 0.000000 10 H 4.458387 3.752272 2.580726 1.122603 0.000000 11 H 4.946143 4.319793 2.510858 1.123328 1.802099 12 C 3.460458 3.981646 3.507920 1.523568 2.174829 13 H 4.319793 4.946145 4.171882 2.176040 2.905022 14 H 3.752267 4.458379 4.212918 2.174829 2.277315 15 C 3.966078 3.150614 2.936011 3.892137 4.821832 16 C 3.859279 3.334234 2.442395 2.643320 3.692764 17 C 3.334232 3.859276 3.631665 3.040965 4.124934 18 C 3.150612 3.966070 4.440681 4.315300 5.333046 19 O 3.540860 3.540855 4.093235 4.674176 5.631554 20 H 4.889664 4.156510 2.577042 2.756626 3.761871 21 H 4.156506 4.889661 4.396125 3.401193 4.481567 22 O 4.771644 3.387861 3.101572 4.627605 5.419287 23 O 3.387855 4.771633 5.587014 5.307721 6.282420 11 12 13 14 15 11 H 0.000000 12 C 2.176040 0.000000 13 H 2.279703 1.123328 0.000000 14 H 2.905025 1.122603 1.802099 0.000000 15 C 4.063575 4.315303 4.659341 5.333046 0.000000 16 C 2.685146 3.040967 3.254560 4.124935 1.498294 17 C 3.254553 2.643325 2.685158 3.692770 2.372083 18 C 4.659333 3.892143 4.063587 4.821838 2.279565 19 O 4.999479 4.674181 4.999490 5.631557 1.406947 20 H 2.342570 3.401193 3.380330 4.481565 2.228019 21 H 3.380325 2.756633 2.342585 3.761881 3.301917 22 O 4.750994 5.307723 5.716880 6.282419 1.221550 23 O 5.716873 4.627612 4.751007 5.419295 3.406206 16 17 18 19 20 16 C 0.000000 17 C 1.483570 0.000000 18 C 2.372083 1.498294 0.000000 19 O 2.386443 2.386444 1.406947 0.000000 20 H 1.100255 2.252880 3.301917 3.298070 0.000000 21 H 2.252880 1.100255 2.228019 3.298070 2.605140 22 O 2.501045 3.582594 3.406206 2.231685 2.927106 23 O 3.582594 2.501045 1.221550 2.231685 4.485751 21 22 23 21 H 0.000000 22 O 4.485751 0.000000 23 O 2.927107 4.435082 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): 1.2707238 0.8712194 0.6574804 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 469.9593743709 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.792332373757E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.99D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.16D-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=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036323705 -0.012257618 -0.033575691 2 6 -0.001912710 -0.004089094 0.003296674 3 6 -0.001912740 0.004089033 0.003296519 4 6 -0.036323576 0.012257603 -0.033575930 5 1 -0.000649632 -0.000603090 -0.000468607 6 1 0.003175618 0.000725615 0.000978357 7 1 0.003175598 -0.000725643 0.000978338 8 1 -0.000649609 0.000603090 -0.000468615 9 6 -0.000456229 -0.000039696 -0.000171671 10 1 -0.001020571 -0.000418770 0.001353193 11 1 0.001215321 0.000143391 -0.000098816 12 6 -0.000456498 0.000039713 -0.000171746 13 1 0.001215261 -0.000143409 -0.000098818 14 1 -0.001020593 0.000418813 0.001353151 15 6 0.004281158 -0.000135984 0.002161194 16 6 0.033590871 -0.013297566 0.032358923 17 6 0.033590874 0.013297500 0.032358589 18 6 0.004281242 0.000136051 0.002161104 19 8 0.002734126 0.000000063 -0.007047051 20 1 -0.002201701 0.001989923 -0.000842419 21 1 -0.002201712 -0.001989938 -0.000842439 22 8 -0.001065405 0.001691356 -0.001467138 23 8 -0.001065388 -0.001691341 -0.001467102 ------------------------------------------------------------------- Cartesian Forces: Max 0.036323705 RMS 0.012116723 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 = 0.003250414 at pt 47 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 1.293323 1.327835 0.193183 2 6 0 0.921189 0.676720 1.440869 3 6 0 0.921185 -0.676711 1.440872 4 6 0 1.293313 -1.327836 0.193190 5 1 0 1.218987 2.431790 0.171432 6 1 0 0.522829 1.276351 2.270510 7 1 0 0.522822 -1.276335 2.270518 8 1 0 1.218971 -2.431791 0.171448 9 6 0 2.485836 -0.761798 -0.527152 10 1 0 3.435515 -1.140623 -0.065047 11 1 0 2.467252 -1.139278 -1.585019 12 6 0 2.485843 0.761784 -0.527153 13 1 0 2.467267 1.139263 -1.585021 14 1 0 3.435524 1.140601 -0.065044 15 6 0 -1.376215 -1.139829 -0.252991 16 6 0 -0.107756 -0.746643 -0.952448 17 6 0 -0.107754 0.746641 -0.952450 18 6 0 -1.376212 1.139831 -0.252992 19 8 0 -2.067459 0.000002 0.195513 20 1 0 0.133609 -1.293898 -1.877779 21 1 0 0.133611 1.293893 -1.877782 22 8 0 -1.869419 -2.217032 0.044592 23 8 0 -1.869413 2.217036 0.044589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455732 0.000000 3 C 2.390276 1.353430 0.000000 4 C 2.655671 2.390277 1.455732 0.000000 5 H 1.106668 2.186418 3.370896 3.760424 0.000000 6 H 2.216213 1.098433 2.159036 3.419166 2.495156 7 H 3.419166 2.159036 1.098433 2.216213 4.317522 8 H 3.760424 3.370896 2.186418 1.106669 4.863581 9 C 2.511481 2.896646 2.515650 1.503796 3.505985 10 H 3.278561 3.448529 2.967300 2.165818 4.210826 11 H 3.259871 3.852811 3.429331 2.139092 4.170828 12 C 1.503796 2.515649 2.896644 2.511481 2.209495 13 H 2.139092 3.429331 3.852812 3.259874 2.512759 14 H 2.165817 2.967295 3.448523 3.278557 2.576068 15 C 3.662631 3.383352 2.891660 2.713080 4.435276 16 C 2.752989 2.968611 2.606068 1.900859 3.622953 17 C 1.900862 2.606067 2.968609 2.752987 2.421380 18 C 2.713085 2.891658 3.383346 3.662625 2.929906 19 O 3.613585 3.307699 3.307696 3.613578 4.088386 20 H 3.536566 3.939167 3.466214 2.373810 4.388401 21 H 2.373811 3.466212 3.939165 3.536566 2.583047 22 O 4.753010 4.255688 3.479894 3.288712 5.582642 23 O 3.288716 3.479889 4.255680 4.753003 3.098455 6 7 8 9 10 6 H 0.000000 7 H 2.552686 0.000000 8 H 4.317522 2.495155 0.000000 9 C 3.979241 3.456173 2.209494 0.000000 10 H 4.447509 3.735916 2.576065 1.122025 0.000000 11 H 4.947843 4.320273 2.512761 1.123352 1.802180 12 C 3.456172 3.979239 3.505985 1.523582 2.175907 13 H 4.320273 4.947844 4.170833 2.175652 2.906150 14 H 3.735912 4.447501 4.210822 2.175907 2.281225 15 C 3.976475 3.161182 2.929898 3.890181 4.815399 16 C 3.857149 3.326517 2.421378 2.628275 3.673891 17 C 3.326515 3.857147 3.622951 3.030343 4.111449 18 C 3.161180 3.976467 4.435268 4.313556 5.328087 19 O 3.555878 3.555873 4.088376 4.672802 5.625979 20 H 4.895505 4.166553 2.583049 2.764109 3.769891 21 H 4.166549 4.895503 4.388402 3.403385 4.485025 22 O 4.783439 3.400364 3.098446 4.627402 5.414149 23 O 3.400358 4.783428 5.582634 5.307404 6.279185 11 12 13 14 15 11 H 0.000000 12 C 2.175652 0.000000 13 H 2.278540 1.123352 0.000000 14 H 2.906153 1.122025 1.802180 0.000000 15 C 4.067743 4.313559 4.662716 5.328088 0.000000 16 C 2.680480 3.030344 3.253849 4.111449 1.500941 17 C 3.253842 2.628280 2.680491 3.673896 2.378446 18 C 4.662708 3.890187 4.067755 4.815405 2.279660 19 O 5.003184 4.672806 5.003194 5.625982 1.406481 20 H 2.357012 3.403384 3.384071 4.485023 2.223340 21 H 3.384067 2.764116 2.357026 3.769900 3.292799 22 O 4.756458 5.307405 5.720769 6.279183 1.221545 23 O 5.720763 4.627408 4.756471 5.414156 3.405927 16 17 18 19 20 16 C 0.000000 17 C 1.493284 0.000000 18 C 2.378445 1.500941 0.000000 19 O 2.390759 2.390759 1.406481 0.000000 20 H 1.101809 2.253505 3.292799 3.288984 0.000000 21 H 2.253506 1.101809 2.223340 3.288984 2.587791 22 O 2.501917 3.588999 3.405928 2.230973 2.925715 23 O 3.588998 2.501917 1.221545 2.230973 4.475963 21 22 23 21 H 0.000000 22 O 4.475963 0.000000 23 O 2.925715 4.434068 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): 1.2735025 0.8738133 0.6587182 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 470.2734061710 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.872258161449E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.10D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039226735 -0.013504511 -0.035302385 2 6 -0.001729984 -0.003386424 0.002356624 3 6 -0.001730020 0.003386348 0.002356468 4 6 -0.039226585 0.013504506 -0.035302632 5 1 -0.000804061 -0.000705959 -0.000614988 6 1 0.003441403 0.000781835 0.000945511 7 1 0.003441382 -0.000781866 0.000945491 8 1 -0.000804039 0.000705959 -0.000614998 9 6 -0.001191208 -0.000008836 -0.000271226 10 1 -0.001232204 -0.000464038 0.001570022 11 1 0.001367160 0.000122840 -0.000086313 12 6 -0.001191480 0.000008861 -0.000271301 13 1 0.001367101 -0.000122858 -0.000086313 14 1 -0.001232226 0.000464082 0.001569980 15 6 0.005192561 -0.000125591 0.002972496 16 6 0.035799165 -0.013027521 0.034835779 17 6 0.035799178 0.013027454 0.034835438 18 6 0.005192644 0.000125652 0.002972413 19 8 0.002966732 0.000000064 -0.008102043 20 1 -0.001959862 0.002090548 -0.000519667 21 1 -0.001959879 -0.002090565 -0.000519690 22 8 -0.001139534 0.001964762 -0.001834349 23 8 -0.001139510 -0.001964742 -0.001834318 ------------------------------------------------------------------- Cartesian Forces: Max 0.039226735 RMS 0.012926431 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 = 0.002482674 at pt 47 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 1.279188 1.322929 0.180596 2 6 0 0.920622 0.675606 1.441525 3 6 0 0.920618 -0.675597 1.441529 4 6 0 1.279178 -1.322930 0.180603 5 1 0 1.215321 2.428744 0.168577 6 1 0 0.537552 1.279798 2.274485 7 1 0 0.537545 -1.279782 2.274492 8 1 0 1.215305 -2.428745 0.168593 9 6 0 2.485283 -0.761793 -0.527261 10 1 0 3.430007 -1.142641 -0.058070 11 1 0 2.473215 -1.138832 -1.585370 12 6 0 2.485290 0.761780 -0.527263 13 1 0 2.473230 1.138817 -1.585372 14 1 0 3.430015 1.142619 -0.058067 15 6 0 -1.374246 -1.139871 -0.251812 16 6 0 -0.094939 -0.751122 -0.939866 17 6 0 -0.094937 0.751120 -0.939868 18 6 0 -1.374242 1.139873 -0.251813 19 8 0 -2.066652 0.000002 0.193258 20 1 0 0.126102 -1.285296 -1.879715 21 1 0 0.126105 1.285291 -1.879719 22 8 0 -1.869723 -2.216483 0.044062 23 8 0 -1.869717 2.216487 0.044059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462032 0.000000 3 C 2.390111 1.351203 0.000000 4 C 2.645859 2.390111 1.462033 0.000000 5 H 1.107723 2.186490 3.368113 3.752237 0.000000 6 H 2.221768 1.098004 2.159658 3.421775 2.492849 7 H 3.421774 2.159658 1.098004 2.221768 4.318266 8 H 3.752237 3.368114 2.186489 1.107723 4.857489 9 C 2.510337 2.896618 2.516295 1.506863 3.503787 10 H 3.280552 3.442647 2.960398 2.171528 4.208443 11 H 3.256471 3.855492 3.433258 2.139691 4.169680 12 C 1.506863 2.516294 2.896617 2.510337 2.208118 13 H 2.139691 3.433258 3.855493 3.256474 2.514475 14 H 2.171528 2.960394 3.442640 3.280549 2.571061 15 C 3.645966 3.380793 2.889525 2.694652 4.429175 16 C 2.728616 2.956001 2.590000 1.862958 3.613444 17 C 1.862961 2.589999 2.955998 2.728613 2.399969 18 C 2.694657 2.889523 3.380787 3.645959 2.922970 19 O 3.597908 3.307328 3.307325 3.597901 4.082982 20 H 3.518142 3.937897 3.468955 2.361336 4.379040 21 H 2.361337 3.468953 3.937895 3.518141 2.586386 22 O 4.739380 4.254775 3.480409 3.276074 5.577736 23 O 3.276079 3.480405 4.254767 4.739373 3.094838 6 7 8 9 10 6 H 0.000000 7 H 2.559579 0.000000 8 H 4.318266 2.492848 0.000000 9 C 3.976371 3.451350 2.208118 0.000000 10 H 4.435687 3.718332 2.571059 1.121467 0.000000 11 H 4.949246 4.320327 2.514478 1.123342 1.802252 12 C 3.451350 3.976370 3.503787 1.523573 2.177028 13 H 4.320326 4.949247 4.169684 2.175330 2.907426 14 H 3.718328 4.435679 4.208439 2.177028 2.285261 15 C 3.986470 3.171235 2.922963 3.887773 4.808159 16 C 3.854443 3.318375 2.399967 2.613026 3.654599 17 C 3.318374 3.854440 3.613442 3.019385 4.097454 18 C 3.171233 3.986462 4.429168 4.311397 5.322426 19 O 3.570891 3.570886 4.082973 4.671145 5.619792 20 H 4.899630 4.174537 2.586388 2.769281 3.775517 21 H 4.174533 4.899627 4.379041 3.403736 4.486539 22 O 4.795179 3.412795 3.094829 4.626944 5.408392 23 O 3.412789 4.795168 5.577728 5.306843 6.275448 11 12 13 14 15 11 H 0.000000 12 C 2.175330 0.000000 13 H 2.277649 1.123342 0.000000 14 H 2.907429 1.121468 1.802252 0.000000 15 C 4.072018 4.311399 4.666248 5.322427 0.000000 16 C 2.676268 3.019387 3.253312 4.097454 1.503718 17 C 3.253306 2.613031 2.676279 3.654605 2.384512 18 C 4.666240 3.887778 4.072030 4.808164 2.279743 19 O 5.007081 4.671149 5.007091 5.619795 1.405996 20 H 2.370027 3.403735 3.387029 4.486537 2.218617 21 H 3.387025 2.769288 2.370041 3.775526 3.283678 22 O 4.762089 5.306845 5.724888 6.275447 1.221529 23 O 5.724881 4.626951 4.762102 5.408400 3.405608 16 17 18 19 20 16 C 0.000000 17 C 1.502242 0.000000 18 C 2.384511 1.503719 0.000000 19 O 2.394955 2.394956 1.405996 0.000000 20 H 1.103412 2.253699 3.283678 3.279845 0.000000 21 H 2.253699 1.103412 2.218618 3.279845 2.570586 22 O 2.503049 3.595087 3.405608 2.230213 2.924269 23 O 3.595087 2.503050 1.221529 2.230212 4.466171 21 22 23 21 H 0.000000 22 O 4.466171 0.000000 23 O 2.924270 4.432970 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): 1.2764721 0.8765362 0.6600074 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 470.6154536787 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.956610213063E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041407387 -0.014472034 -0.036424337 2 6 -0.001509536 -0.002771594 0.001382615 3 6 -0.001509582 0.002771508 0.001382455 4 6 -0.041407206 0.014472031 -0.036424580 5 1 -0.000952115 -0.000793411 -0.000752875 6 1 0.003650384 0.000822727 0.000880075 7 1 0.003650363 -0.000822763 0.000880054 8 1 -0.000952090 0.000793411 -0.000752886 9 6 -0.001975231 0.000021310 -0.000359818 10 1 -0.001436184 -0.000497585 0.001767547 11 1 0.001495364 0.000093674 -0.000065990 12 6 -0.001975510 -0.000021275 -0.000359894 13 1 0.001495303 -0.000093693 -0.000065991 14 1 -0.001436206 0.000497632 0.001767503 15 6 0.006078023 -0.000108620 0.003767623 16 6 0.037312708 -0.012602224 0.036737118 17 6 0.037312740 0.012602162 0.036736783 18 6 0.006078114 0.000108685 0.003767538 19 8 0.003185933 0.000000062 -0.009075752 20 1 -0.001674879 0.002148027 -0.000192118 21 1 -0.001674899 -0.002148047 -0.000192142 22 8 -0.001174069 0.002213914 -0.002201478 23 8 -0.001174039 -0.002213894 -0.002201449 ------------------------------------------------------------------- Cartesian Forces: Max 0.041407387 RMS 0.013521707 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 = 0.001958202 at pt 47 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 1.264939 1.317919 0.168176 2 6 0 0.920156 0.674731 1.441829 3 6 0 0.920152 -0.674722 1.441833 4 6 0 1.264930 -1.317921 0.168183 5 1 0 1.211215 2.425480 0.165299 6 1 0 0.552496 1.283259 2.278003 7 1 0 0.552489 -1.283243 2.278011 8 1 0 1.211200 -2.425481 0.165314 9 6 0 2.484481 -0.761779 -0.527395 10 1 0 3.423903 -1.144702 -0.050587 11 1 0 2.479435 -1.138533 -1.585617 12 6 0 2.484488 0.761765 -0.527396 13 1 0 2.479450 1.138518 -1.585619 14 1 0 3.423911 1.144680 -0.050584 15 6 0 -1.372056 -1.139905 -0.250412 16 6 0 -0.082180 -0.755282 -0.927192 17 6 0 -0.082178 0.755280 -0.927195 18 6 0 -1.372053 1.139907 -0.250414 19 8 0 -2.065820 0.000002 0.190848 20 1 0 0.120023 -1.276795 -1.880229 21 1 0 0.120025 1.276791 -1.880232 22 8 0 -1.870021 -2.215894 0.043460 23 8 0 -1.870015 2.215898 0.043457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467909 0.000000 3 C 2.389916 1.349453 0.000000 4 C 2.635840 2.389917 1.467910 0.000000 5 H 1.108867 2.186177 3.365340 3.743787 0.000000 6 H 2.227138 1.097573 2.160565 3.424184 2.490401 7 H 3.424184 2.160565 1.097573 2.227138 4.318808 8 H 3.743787 3.365340 2.186176 1.108867 4.850962 9 C 2.509232 2.896294 2.516458 1.510109 3.501379 10 H 3.282298 3.436042 2.952451 2.176931 4.205804 11 H 3.253452 3.858071 3.436850 2.140799 4.168487 12 C 1.510109 2.516457 2.896292 2.509233 2.206580 13 H 2.140799 3.436850 3.858072 3.253456 2.516030 14 H 2.176931 2.952446 3.436036 3.282295 2.565751 15 C 3.629030 3.377991 2.886920 2.675931 4.422452 16 C 2.704205 2.943107 2.573605 1.825134 3.603284 17 C 1.825137 2.573604 2.943104 2.704202 2.378230 18 C 2.675936 2.886918 3.377985 3.629024 2.915268 19 O 3.582091 3.307003 3.306999 3.582084 4.077077 20 H 3.498477 3.935065 3.469696 2.347018 4.368264 21 H 2.347019 3.469694 3.935063 3.498477 2.587351 22 O 4.725607 4.253967 3.480765 3.263407 5.572362 23 O 3.263412 3.480761 4.253959 4.725601 3.090752 6 7 8 9 10 6 H 0.000000 7 H 2.566503 0.000000 8 H 4.318808 2.490400 0.000000 9 C 3.973035 3.445986 2.206580 0.000000 10 H 4.422929 3.699537 2.565748 1.120932 0.000000 11 H 4.950327 4.319917 2.516032 1.123300 1.802325 12 C 3.445985 3.973033 3.501379 1.523545 2.178179 13 H 4.319916 4.950328 4.168491 2.175085 2.908849 14 H 3.699533 4.422921 4.205800 2.178179 2.289381 15 C 3.996062 3.180777 2.915261 3.884917 4.800122 16 C 3.851200 3.309815 2.378228 2.597620 3.634928 17 C 3.309814 3.851197 3.603282 3.008163 4.083010 18 C 3.180775 3.996054 4.422445 4.308826 5.316066 19 O 3.585882 3.585877 4.077067 4.669199 5.612993 20 H 4.902225 4.180673 2.587352 2.772376 3.778976 21 H 4.180669 4.902222 4.368265 3.402439 4.486294 22 O 4.806854 3.425144 3.090744 4.626231 5.402030 23 O 3.425138 4.806843 5.572354 5.306041 6.271207 11 12 13 14 15 11 H 0.000000 12 C 2.175085 0.000000 13 H 2.277051 1.123300 0.000000 14 H 2.908852 1.120932 1.802325 0.000000 15 C 4.076366 4.308829 4.669913 5.316066 0.000000 16 C 2.672504 3.008165 3.252991 4.083010 1.506568 17 C 3.252985 2.597625 2.672514 3.634933 2.390302 18 C 4.669906 3.884922 4.076377 4.800128 2.279812 19 O 5.011131 4.669203 5.011141 5.612996 1.405491 20 H 2.381751 3.402438 3.389311 4.486292 2.213897 21 H 3.389308 2.772383 2.381765 3.778985 3.274605 22 O 4.767847 5.306042 5.729213 6.271205 1.221508 23 O 5.729206 4.626237 4.767859 5.402037 3.405251 16 17 18 19 20 16 C 0.000000 17 C 1.510561 0.000000 18 C 2.390302 1.506568 0.000000 19 O 2.399019 2.399020 1.405492 0.000000 20 H 1.105052 2.253550 3.274605 3.270700 0.000000 21 H 2.253550 1.105052 2.213897 3.270700 2.553586 22 O 2.504382 3.600892 3.405251 2.229407 2.922799 23 O 3.600892 2.504382 1.221508 2.229407 4.456424 21 22 23 21 H 0.000000 22 O 4.456424 0.000000 23 O 2.922800 4.431792 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): 1.2796092 0.8793786 0.6613443 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 470.9833948389 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.104401854393 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042784217 -0.015104550 -0.036908976 2 6 -0.001260560 -0.002251703 0.000434857 3 6 -0.001260610 0.002251603 0.000434700 4 6 -0.042783984 0.015104539 -0.036909194 5 1 -0.001086919 -0.000860459 -0.000875659 6 1 0.003809507 0.000850717 0.000791483 7 1 0.003809485 -0.000850755 0.000791462 8 1 -0.001086892 0.000860459 -0.000875671 9 6 -0.002768461 0.000049761 -0.000432246 10 1 -0.001627242 -0.000519542 0.001942455 11 1 0.001598962 0.000058382 -0.000038567 12 6 -0.002768749 -0.000049718 -0.000432324 13 1 0.001598900 -0.000058402 -0.000038568 14 1 -0.001627266 0.000519591 0.001942410 15 6 0.006903418 -0.000089257 0.004520122 16 6 0.038066095 -0.012048818 0.037990656 17 6 0.038066162 0.012048769 0.037990348 18 6 0.006903511 0.000089320 0.004520041 19 8 0.003398138 0.000000063 -0.009959935 20 1 -0.001377488 0.002170806 0.000114893 21 1 -0.001377507 -0.002170827 0.000114869 22 8 -0.001172159 0.002434392 -0.002558591 23 8 -0.001172123 -0.002434370 -0.002558565 ------------------------------------------------------------------- Cartesian Forces: Max 0.042784217 RMS 0.013878181 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 = 0.001619321 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32920 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250617 1.312846 0.155920 2 6 0 0.919786 0.674035 1.441821 3 6 0 0.919781 -0.674026 1.441825 4 6 0 1.250608 -1.312847 0.155927 5 1 0 1.206682 2.422046 0.161629 6 1 0 0.567729 1.286750 2.281079 7 1 0 0.567721 -1.286734 2.281087 8 1 0 1.206666 -2.422047 0.161644 9 6 0 2.483432 -0.761756 -0.527546 10 1 0 3.417186 -1.146792 -0.042584 11 1 0 2.485911 -1.138389 -1.585742 12 6 0 2.483439 0.761743 -0.527548 13 1 0 2.485926 1.138374 -1.585744 14 1 0 3.417195 1.146771 -0.042582 15 6 0 -1.369644 -1.139933 -0.248796 16 6 0 -0.069520 -0.759167 -0.914439 17 6 0 -0.069518 0.759165 -0.914442 18 6 0 -1.369640 1.139935 -0.248797 19 8 0 -2.064950 0.000002 0.188269 20 1 0 0.115198 -1.268378 -1.879535 21 1 0 0.115200 1.268373 -1.879539 22 8 0 -1.870309 -2.215264 0.042780 23 8 0 -1.870303 2.215267 0.042777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473455 0.000000 3 C 2.389699 1.348061 0.000000 4 C 2.625693 2.389700 1.473456 0.000000 5 H 1.110085 2.185577 3.362570 3.735156 0.000000 6 H 2.232335 1.097141 2.161696 3.426441 2.487816 7 H 3.426440 2.161696 1.097141 2.232335 4.319193 8 H 3.735156 3.362570 2.185577 1.110085 4.844094 9 C 2.508173 2.895668 2.516172 1.513503 3.498807 10 H 3.283785 3.428685 2.943469 2.181982 4.202932 11 H 3.250830 3.860540 3.440139 2.142387 4.167306 12 C 1.513503 2.516171 2.895666 2.508173 2.204922 13 H 2.142388 3.440140 3.860541 3.250833 2.517458 14 H 2.181981 2.943465 3.428679 3.283782 2.560155 15 C 3.611881 3.374929 2.883875 2.656956 4.415155 16 C 2.679863 2.929975 2.556941 1.787451 3.592594 17 C 1.787454 2.556940 2.929973 2.679860 2.356224 18 C 2.656961 2.883873 3.374923 3.611875 2.906836 19 O 3.566173 3.306714 3.306711 3.566166 4.070698 20 H 3.477782 3.930870 3.468723 2.331145 4.356251 21 H 2.331146 3.468721 3.930868 3.477782 2.586245 22 O 4.711745 4.253233 3.480998 3.250735 5.566565 23 O 3.250740 3.480994 4.253225 4.711738 3.086215 6 7 8 9 10 6 H 0.000000 7 H 2.573484 0.000000 8 H 4.319193 2.487815 0.000000 9 C 3.969216 3.440054 2.204922 0.000000 10 H 4.409189 3.679468 2.560153 1.120419 0.000000 11 H 4.951064 4.319008 2.517460 1.123227 1.802410 12 C 3.440053 3.969214 3.498807 1.523499 2.179353 13 H 4.319007 4.951065 4.167310 2.174922 2.910425 14 H 3.679464 4.409182 4.202928 2.179353 2.293563 15 C 4.005305 3.189865 2.906829 3.881612 4.791274 16 C 3.847493 3.300877 2.356221 2.582103 3.614900 17 C 3.300876 3.847490 3.592592 2.996738 4.068158 18 C 3.189863 4.005297 4.415148 4.305844 5.308988 19 O 3.600912 3.600907 4.070689 4.666952 5.605555 20 H 4.903486 4.185199 2.586246 2.773638 3.780515 21 H 4.185196 4.903484 4.356252 3.399681 4.484477 22 O 4.818517 3.437467 3.086206 4.625258 5.395046 23 O 3.437461 4.818506 5.566557 5.304993 6.266440 11 12 13 14 15 11 H 0.000000 12 C 2.174922 0.000000 13 H 2.276763 1.123227 0.000000 14 H 2.910428 1.120419 1.802410 0.000000 15 C 4.080776 4.305846 4.673706 5.308988 0.000000 16 C 2.669210 2.996739 3.252939 4.068158 1.509432 17 C 3.252933 2.582108 2.669221 3.614905 2.395826 18 C 4.673699 3.881616 4.080787 4.791279 2.279868 19 O 5.015315 4.666956 5.015325 5.605558 1.404966 20 H 2.392382 3.399680 3.391035 4.484475 2.209200 21 H 3.391031 2.773645 2.392395 3.780524 3.265581 22 O 4.773720 5.304994 5.733739 6.266439 1.221483 23 O 5.733733 4.625265 4.773732 5.395054 3.404856 16 17 18 19 20 16 C 0.000000 17 C 1.518331 0.000000 18 C 2.395825 1.509433 0.000000 19 O 2.402924 2.402925 1.404966 0.000000 20 H 1.106719 2.253099 3.265581 3.261541 0.000000 21 H 2.253099 1.106719 2.209200 3.261541 2.536751 22 O 2.505859 3.606431 3.404856 2.228555 2.921323 23 O 3.606431 2.505860 1.221483 2.228554 4.446717 21 22 23 21 H 0.000000 22 O 4.446716 0.000000 23 O 2.921324 4.430531 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): 1.2828928 0.8823333 0.6627264 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 471.3755194579 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.113286217711 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.83D-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=9.70D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043184266 -0.015317242 -0.036629287 2 6 -0.000981175 -0.001813447 -0.000448649 3 6 -0.000981227 0.001813335 -0.000448801 4 6 -0.043183957 0.015317208 -0.036629455 5 1 -0.001202593 -0.000901119 -0.000978308 6 1 0.003921046 0.000866292 0.000686816 7 1 0.003921024 -0.000866332 0.000686794 8 1 -0.001202565 0.000901117 -0.000978319 9 6 -0.003537320 0.000075632 -0.000483247 10 1 -0.001799284 -0.000529103 0.002090861 11 1 0.001676173 0.000018736 -0.000004435 12 6 -0.003537616 -0.000075581 -0.000483328 13 1 0.001676111 -0.000018756 -0.000004436 14 1 -0.001799309 0.000529154 0.002090816 15 6 0.007633866 -0.000071692 0.005209664 16 6 0.037899032 -0.011331742 0.038440241 17 6 0.037899157 0.011331719 0.038439982 18 6 0.007633964 0.000071756 0.005209586 19 8 0.003599977 0.000000064 -0.010742064 20 1 -0.001087769 0.002162576 0.000384061 21 1 -0.001087788 -0.002162598 0.000384039 22 8 -0.001137763 0.002620354 -0.002896278 23 8 -0.001137720 -0.002620330 -0.002896253 ------------------------------------------------------------------- Cartesian Forces: Max 0.043184266 RMS 0.013939266 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= -0.0026775696 Current lowest Hessian eigenvalue = 0.0002579157 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 = 0.001435555 at pt 71 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 1.236256 1.307749 0.143827 2 6 0 0.919513 0.673473 1.441531 3 6 0 0.919509 -0.673464 1.441534 4 6 0 1.236247 -1.307750 0.143834 5 1 0 1.201709 2.418487 0.157577 6 1 0 0.583402 1.290300 2.283741 7 1 0 0.583395 -1.290284 2.283748 8 1 0 1.201693 -2.418489 0.157592 9 6 0 2.482126 -0.761725 -0.527711 10 1 0 3.409802 -1.148908 -0.033999 11 1 0 2.492678 -1.138410 -1.585725 12 6 0 2.482133 0.761711 -0.527712 13 1 0 2.492693 1.138395 -1.585727 14 1 0 3.409811 1.148887 -0.033997 15 6 0 -1.366992 -1.139956 -0.246952 16 6 0 -0.057009 -0.762804 -0.901615 17 6 0 -0.057007 0.762802 -0.901617 18 6 0 -1.366989 1.139958 -0.246953 19 8 0 -2.064027 0.000002 0.185494 20 1 0 0.111451 -1.259982 -1.877825 21 1 0 0.111453 1.259977 -1.877829 22 8 0 -1.870587 -2.214588 0.042016 23 8 0 -1.870581 2.214592 0.042013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478738 0.000000 3 C 2.389473 1.346937 0.000000 4 C 2.615499 2.389473 1.478739 0.000000 5 H 1.111361 2.184776 3.359814 3.726423 0.000000 6 H 2.237354 1.096706 2.163019 3.428596 2.485092 7 H 3.428596 2.163018 1.096706 2.237354 4.319480 8 H 3.726423 3.359814 2.184776 1.111361 4.836976 9 C 2.507165 2.894731 2.515450 1.517014 3.496118 10 H 3.284979 3.420497 2.933395 2.186595 4.199844 11 H 3.248637 3.862906 3.443157 2.144450 4.166200 12 C 1.517014 2.515449 2.894729 2.507165 2.203183 13 H 2.144451 3.443157 3.862907 3.248640 2.518806 14 H 2.186595 2.933391 3.420491 3.284976 2.554271 15 C 3.594561 3.371588 2.880397 2.637750 4.407311 16 C 2.655687 2.916645 2.540062 1.749983 3.581463 17 C 1.749986 2.540061 2.916642 2.655685 2.333999 18 C 2.637754 2.880395 3.371581 3.594555 2.897670 19 O 3.550184 3.306463 3.306460 3.550177 4.063850 20 H 3.456227 3.925473 3.466282 2.313991 4.343117 21 H 2.313992 3.466280 3.925471 3.456227 2.583347 22 O 4.697840 4.252552 3.481142 3.238077 5.560373 23 O 3.238081 3.481138 4.252544 4.697834 3.081216 6 7 8 9 10 6 H 0.000000 7 H 2.580584 0.000000 8 H 4.319480 2.485091 0.000000 9 C 3.964873 3.433491 2.203183 0.000000 10 H 4.394336 3.657939 2.554268 1.119931 0.000000 11 H 4.951437 4.317551 2.518808 1.123119 1.802521 12 C 3.433490 3.964871 3.496118 1.523436 2.180548 13 H 4.317551 4.951438 4.166204 2.174848 2.912165 14 H 3.657935 4.394329 4.199840 2.180548 2.297795 15 C 4.014298 3.198601 2.897663 3.877834 4.781547 16 C 3.843417 3.291639 2.333997 2.566518 3.594526 17 C 3.291638 3.843414 3.581461 2.985161 4.052921 18 C 3.198600 4.014290 4.407304 4.302431 5.301131 19 O 3.616129 3.616124 4.063841 4.664375 5.597408 20 H 4.903602 4.188358 2.583348 2.773296 3.780364 21 H 4.188355 4.903599 4.343118 3.395613 4.481244 22 O 4.830283 3.449888 3.081208 4.624015 5.387389 23 O 3.449883 4.830273 5.560366 5.303688 6.261099 11 12 13 14 15 11 H 0.000000 12 C 2.174848 0.000000 13 H 2.276805 1.123119 0.000000 14 H 2.912168 1.119931 1.802521 0.000000 15 C 4.085263 4.302433 4.677645 5.301132 0.000000 16 C 2.666457 2.985162 3.253236 4.052920 1.512244 17 C 3.253230 2.566523 2.666467 3.594531 2.401070 18 C 4.677638 3.877839 4.085273 4.781552 2.279914 19 O 5.019637 4.664379 5.019646 5.597411 1.404411 20 H 2.402154 3.395612 3.392321 4.481242 2.204529 21 H 3.392318 2.773303 2.402167 3.780373 3.256569 22 O 4.779726 5.303690 5.738488 6.261098 1.221452 23 O 5.738483 4.624021 4.779738 5.387396 3.404423 16 17 18 19 20 16 C 0.000000 17 C 1.525606 0.000000 18 C 2.401069 1.512244 0.000000 19 O 2.406615 2.406616 1.404411 0.000000 20 H 1.108401 2.252336 3.256569 3.252315 0.000000 21 H 2.252336 1.108400 2.204530 3.252315 2.519959 22 O 2.507425 3.611699 3.404423 2.227648 2.919852 23 O 3.611698 2.507425 1.221452 2.227648 4.436992 21 22 23 21 H 0.000000 22 O 4.436991 0.000000 23 O 2.919853 4.429181 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): 1.2863065 0.8853983 0.6641534 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 471.7909337793 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.122109859233 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042367882 -0.015001305 -0.035397936 2 6 -0.000661420 -0.001438936 -0.001238052 3 6 -0.000661467 0.001438811 -0.001238193 4 6 -0.042367479 0.015001235 -0.035398025 5 1 -0.001293013 -0.000907891 -0.001055858 6 1 0.003982486 0.000867768 0.000571684 7 1 0.003982463 -0.000867810 0.000571665 8 1 -0.001292983 0.000907887 -0.001055869 9 6 -0.004248912 0.000097317 -0.000505445 10 1 -0.001944151 -0.000523994 0.002207021 11 1 0.001723678 -0.000024040 0.000036350 12 6 -0.004249220 -0.000097259 -0.000505529 13 1 0.001723616 0.000024019 0.000036349 14 1 -0.001944178 0.000524047 0.002206977 15 6 0.008228592 -0.000060249 0.005816150 16 6 0.036586029 -0.010379701 0.037869564 17 6 0.036586226 0.010379713 0.037869378 18 6 0.008228699 0.000060315 0.005816080 19 8 0.003777578 0.000000066 -0.011401273 20 1 -0.000819211 0.002122168 0.000601458 21 1 -0.000819227 -0.002122190 0.000601440 22 8 -0.001075135 0.002762867 -0.003203978 23 8 -0.001075087 -0.002762840 -0.003203957 ------------------------------------------------------------------- Cartesian Forces: Max 0.042367882 RMS 0.013627048 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 = 0.001400418 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84683 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221892 1.302679 0.131906 2 6 0 0.919351 0.673015 1.440974 3 6 0 0.919347 -0.673006 1.440978 4 6 0 1.221883 -1.302680 0.131913 5 1 0 1.196247 2.414852 0.153119 6 1 0 0.599784 1.293958 2.286023 7 1 0 0.599777 -1.293942 2.286031 8 1 0 1.196231 -2.414853 0.153135 9 6 0 2.480541 -0.761686 -0.527883 10 1 0 3.401638 -1.151047 -0.024695 11 1 0 2.499818 -1.138616 -1.585531 12 6 0 2.480547 0.761673 -0.527884 13 1 0 2.499832 1.138600 -1.585533 14 1 0 3.401646 1.151026 -0.024693 15 6 0 -1.364069 -1.139978 -0.244848 16 6 0 -0.044720 -0.766197 -0.888726 17 6 0 -0.044718 0.766195 -0.888728 18 6 0 -1.364065 1.139980 -0.244850 19 8 0 -2.063030 0.000002 0.182465 20 1 0 0.108609 -1.251508 -1.875258 21 1 0 0.108611 1.251503 -1.875261 22 8 0 -1.870856 -2.213859 0.041148 23 8 0 -1.870850 2.213863 0.041146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483801 0.000000 3 C 2.389253 1.346020 0.000000 4 C 2.605359 2.389254 1.483802 0.000000 5 H 1.112671 2.183859 3.357099 3.717681 0.000000 6 H 2.242167 1.096267 2.164525 3.430703 2.482227 7 H 3.430703 2.164525 1.096267 2.242167 4.319750 8 H 3.717681 3.357100 2.183858 1.112671 4.829705 9 C 2.506217 2.893454 2.514279 1.520600 3.493361 10 H 3.285816 3.411324 2.922069 2.190628 4.196546 11 H 3.246938 3.865180 3.445931 2.147010 4.165254 12 C 1.520600 2.514278 2.893452 2.506217 2.201408 13 H 2.147010 3.445931 3.865180 3.246941 2.520133 14 H 2.190628 2.922065 3.411318 3.285813 2.548070 15 C 3.577109 3.367929 2.876466 2.618313 4.398910 16 C 2.631776 2.903147 2.523020 1.712834 3.569946 17 C 1.712837 2.523019 2.903145 2.631773 2.311603 18 C 2.618318 2.876465 3.367922 3.577103 2.887711 19 O 3.534153 3.306265 3.306262 3.534146 4.056506 20 H 3.433945 3.918990 3.462568 2.295808 4.328910 21 H 2.295809 3.462567 3.918988 3.433945 2.578887 22 O 4.683948 4.251918 3.481233 3.225448 5.553793 23 O 3.225452 3.481229 4.251910 4.683941 3.075714 6 7 8 9 10 6 H 0.000000 7 H 2.587900 0.000000 8 H 4.319750 2.482226 0.000000 9 C 3.959922 3.426175 2.201408 0.000000 10 H 4.378110 3.634597 2.548068 1.119473 0.000000 11 H 4.951412 4.315469 2.520135 1.122973 1.802677 12 C 3.426174 3.959920 3.493361 1.523359 2.181766 13 H 4.315469 4.951412 4.165258 2.174876 2.914095 14 H 3.634593 4.378103 4.196542 2.181766 2.302072 15 C 4.023192 3.207139 2.887704 3.873530 4.770802 16 C 3.839096 3.282220 2.311601 2.550915 3.573799 17 C 3.282219 3.839093 3.569944 2.973476 4.037293 18 C 3.207137 4.023183 4.398903 4.298538 5.292372 19 O 3.631784 3.631779 4.056497 4.661416 5.588419 20 H 4.902745 4.190390 2.578889 2.771535 3.778719 21 H 4.190387 4.902743 4.328912 3.390341 4.476703 22 O 4.842345 3.462624 3.075705 4.622472 5.378949 23 O 3.462619 4.842334 5.553785 5.302101 6.255084 11 12 13 14 15 11 H 0.000000 12 C 2.174876 0.000000 13 H 2.277216 1.122973 0.000000 14 H 2.914098 1.119473 1.802677 0.000000 15 C 4.089872 4.298541 4.681782 5.292372 0.000000 16 C 2.664377 2.973477 3.254004 4.037293 1.514916 17 C 3.253998 2.550920 2.664387 3.573804 2.405985 18 C 4.681775 3.873534 4.089882 4.770806 2.279958 19 O 5.024126 4.661419 5.024135 5.588421 1.403816 20 H 2.411341 3.390340 3.393303 4.476701 2.199876 21 H 3.393300 2.771542 2.411355 3.778728 3.247493 22 O 4.785919 5.302103 5.743517 6.255083 1.221412 23 O 5.743512 4.622478 4.785931 5.378956 3.403948 16 17 18 19 20 16 C 0.000000 17 C 1.532392 0.000000 18 C 2.405984 1.514917 0.000000 19 O 2.409997 2.409998 1.403816 0.000000 20 H 1.110082 2.251194 3.247493 3.242918 0.000000 21 H 2.251195 1.110082 2.199876 3.242918 2.503011 22 O 2.509016 3.616652 3.403949 2.226675 2.918392 23 O 3.616651 2.509017 1.221412 2.226675 4.427149 21 22 23 21 H 0.000000 22 O 4.427149 0.000000 23 O 2.918392 4.427721 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): 1.2898407 0.8885785 0.6656284 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 472.2298585273 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.130616512820 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.39D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040059444 -0.014034262 -0.032999860 2 6 -0.000284110 -0.001111438 -0.001902355 3 6 -0.000284152 0.001111301 -0.001902480 4 6 -0.040058934 0.014034146 -0.032999855 5 1 -0.001350564 -0.000871625 -0.001102109 6 1 0.003985932 0.000850893 0.000451075 7 1 0.003985909 -0.000850935 0.000451057 8 1 -0.001350531 0.000871618 -0.001102118 9 6 -0.004865563 0.000111711 -0.000487396 10 1 -0.002050119 -0.000500047 0.002281853 11 1 0.001735827 -0.000068977 0.000083938 12 6 -0.004865885 -0.000111647 -0.000487486 13 1 0.001735767 0.000068956 0.000083936 14 1 -0.002050150 0.000500103 0.002281811 15 6 0.008634577 -0.000059612 0.006313959 16 6 0.033872113 -0.009108112 0.036026899 17 6 0.033872387 0.009108166 0.036026804 18 6 0.008634692 0.000059682 0.006313898 19 8 0.003904074 0.000000069 -0.011903282 20 1 -0.000582081 0.002043638 0.000753725 21 1 -0.000582094 -0.002043658 0.000753712 22 8 -0.000988851 0.002847700 -0.003467872 23 8 -0.000988798 -0.002847670 -0.003467853 ------------------------------------------------------------------- Cartesian Forces: Max 0.040059444 RMS 0.012853867 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 = 0.001534427 at pt 36 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 1.207569 1.297706 0.120186 2 6 0 0.919334 0.672637 1.440152 3 6 0 0.919330 -0.672628 1.440155 4 6 0 1.207560 -1.297708 0.120193 5 1 0 1.190191 2.411204 0.148192 6 1 0 0.617311 1.297790 2.287970 7 1 0 0.617303 -1.297774 2.287978 8 1 0 1.190176 -2.411205 0.148207 9 6 0 2.478623 -0.761641 -0.528051 10 1 0 3.392496 -1.153198 -0.014433 11 1 0 2.507480 -1.139044 -1.585107 12 6 0 2.478629 0.761627 -0.528052 13 1 0 2.507494 1.139029 -1.585109 14 1 0 3.392504 1.153177 -0.014432 15 6 0 -1.360809 -1.140004 -0.242418 16 6 0 -0.032765 -0.769316 -0.875782 17 6 0 -0.032762 0.769314 -0.875785 18 6 0 -1.360805 1.140006 -0.242420 19 8 0 -2.061932 0.000002 0.179086 20 1 0 0.106508 -1.242813 -1.871963 21 1 0 0.106509 1.242808 -1.871967 22 8 0 -1.871119 -2.213059 0.040147 23 8 0 -1.871113 2.213063 0.040144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488657 0.000000 3 C 2.389062 1.345265 0.000000 4 C 2.595414 2.389063 1.488657 0.000000 5 H 1.113985 2.182920 3.354483 3.709058 0.000000 6 H 2.246707 1.095824 2.166230 3.432821 2.479220 7 H 3.432820 2.166230 1.095824 2.246707 4.320116 8 H 3.709058 3.354483 2.182919 1.113985 4.822409 9 C 2.505334 2.891773 2.512599 1.524201 3.490602 10 H 3.286178 3.400885 2.909180 2.193845 4.193037 11 H 3.245851 3.867374 3.448474 2.150120 4.164593 12 C 1.524201 2.512598 2.891771 2.505334 2.199655 13 H 2.150120 3.448474 3.867375 3.245854 2.521517 14 H 2.193845 2.909175 3.400879 3.286175 2.541508 15 C 3.559561 3.363891 2.872025 2.598629 4.389903 16 C 2.608249 2.889510 2.505873 1.676177 3.558068 17 C 1.676179 2.505872 2.889508 2.608246 2.289093 18 C 2.598633 2.872023 3.363884 3.559555 2.876821 19 O 3.518116 3.306157 3.306154 3.518110 4.048599 20 H 3.411046 3.911488 3.457733 2.276843 4.313610 21 H 2.276844 3.457732 3.911487 3.411046 2.573044 22 O 4.670139 4.251339 3.481315 3.212870 5.546810 23 O 3.212875 3.481311 4.251331 4.670133 3.069611 6 7 8 9 10 6 H 0.000000 7 H 2.595564 0.000000 8 H 4.320116 2.479219 0.000000 9 C 3.954201 3.417889 2.199655 0.000000 10 H 4.360052 3.608835 2.541505 1.119055 0.000000 11 H 4.950922 4.312626 2.521519 1.122780 1.802906 12 C 3.417888 3.954199 3.490602 1.523268 2.183005 13 H 4.312626 4.950922 4.164597 2.175028 2.916257 14 H 3.608831 4.360045 4.193033 2.183005 2.306375 15 C 4.032203 3.215699 2.876814 3.868588 4.758787 16 C 3.834691 3.272802 2.289091 2.535358 3.552703 17 C 3.272801 3.834688 3.558066 2.961722 4.021240 18 C 3.215698 4.032195 4.389897 4.294071 5.282484 19 O 3.648286 3.648280 4.048590 4.657980 5.578361 20 H 4.901084 4.191544 2.573045 2.768494 3.775734 21 H 4.191541 4.901082 4.313612 3.383910 4.470904 22 O 4.855003 3.476022 3.069603 4.620575 5.369537 23 O 3.476018 4.854992 5.546802 5.300180 6.248221 11 12 13 14 15 11 H 0.000000 12 C 2.175028 0.000000 13 H 2.278073 1.122780 0.000000 14 H 2.916259 1.119055 1.802906 0.000000 15 C 4.094688 4.294074 4.686211 5.282484 0.000000 16 C 2.663209 2.961723 3.255432 4.021240 1.517320 17 C 3.255426 2.535363 2.663218 3.552707 2.410468 18 C 4.686204 3.868593 4.094698 4.758792 2.280010 19 O 5.028850 4.657984 5.028859 5.578363 1.403159 20 H 2.420273 3.383909 3.394141 4.470902 2.195223 21 H 3.394137 2.768500 2.420286 3.775743 3.238247 22 O 4.792399 5.300181 5.748930 6.248220 1.221355 23 O 5.748925 4.620581 4.792410 5.369544 3.403426 16 17 18 19 20 16 C 0.000000 17 C 1.538630 0.000000 18 C 2.410467 1.517320 0.000000 19 O 2.412906 2.412907 1.403159 0.000000 20 H 1.111743 2.249538 3.238247 3.233191 0.000000 21 H 2.249539 1.111743 2.195223 3.233191 2.485621 22 O 2.510551 3.621192 3.403426 2.225613 2.916942 23 O 3.621192 2.510552 1.221355 2.225613 4.417037 21 22 23 21 H 0.000000 22 O 4.417037 0.000000 23 O 2.916943 4.426122 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): 1.2934929 0.8918891 0.6671586 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 472.6938725447 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.138496187148 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.57D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035989932 -0.012297474 -0.029230987 2 6 0.000176270 -0.000816549 -0.002401923 3 6 0.000176240 0.000816400 -0.002402024 4 6 -0.035989326 0.012297307 -0.029230883 5 1 -0.001364599 -0.000782136 -0.001108234 6 1 0.003916453 0.000807916 0.000330023 7 1 0.003916431 -0.000807958 0.000330009 8 1 -0.001364564 0.000782125 -0.001108240 9 6 -0.005337793 0.000113203 -0.000411160 10 1 -0.002099768 -0.000450632 0.002300651 11 1 0.001703477 -0.000114919 0.000138543 12 6 -0.005338129 -0.000113135 -0.000411256 13 1 0.001703418 0.000114899 0.000138539 14 1 -0.002099804 0.000450691 0.002300611 15 6 0.008777144 -0.000074930 0.006664218 16 6 0.029522156 -0.007443671 0.032655563 17 6 0.029522492 0.007443766 0.032655565 18 6 0.008777268 0.000075004 0.006664171 19 8 0.003933614 0.000000073 -0.012191598 20 1 -0.000386130 0.001915958 0.000826715 21 1 -0.000386139 -0.001915974 0.000826708 22 8 -0.000884418 0.002851510 -0.003667513 23 8 -0.000884361 -0.002851475 -0.003667498 ------------------------------------------------------------------- Cartesian Forces: Max 0.035989932 RMS 0.011537527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009134 at pt 19 Maximum DWI gradient std dev = 0.001895291 at pt 36 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 1.193360 1.292948 0.108731 2 6 0 0.919538 0.672326 1.439040 3 6 0 0.919534 -0.672318 1.439044 4 6 0 1.193351 -1.292949 0.108738 5 1 0 1.183353 2.407651 0.142669 6 1 0 0.636709 1.301885 2.289640 7 1 0 0.636701 -1.301870 2.289647 8 1 0 1.183338 -2.407652 0.142684 9 6 0 2.476272 -0.761591 -0.528191 10 1 0 3.382043 -1.155326 -0.002799 11 1 0 2.515916 -1.139773 -1.584348 12 6 0 2.476279 0.761578 -0.528193 13 1 0 2.515930 1.139757 -1.584350 14 1 0 3.382051 1.155305 -0.002798 15 6 0 -1.357102 -1.140045 -0.239538 16 6 0 -0.021342 -0.772081 -0.862810 17 6 0 -0.021340 0.772079 -0.862812 18 6 0 -1.357098 1.140047 -0.239540 19 8 0 -2.060697 0.000002 0.175183 20 1 0 0.104975 -1.233698 -1.868058 21 1 0 0.104977 1.233693 -1.868062 22 8 0 -1.871384 -2.212164 0.038955 23 8 0 -1.871378 2.212168 0.038952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493275 0.000000 3 C 2.388928 1.344644 0.000000 4 C 2.585896 2.388929 1.493276 0.000000 5 H 1.115265 2.182092 3.352073 3.700769 0.000000 6 H 2.250845 1.095380 2.168174 3.435018 2.476090 7 H 3.435017 2.168174 1.095380 2.250845 4.320751 8 H 3.700769 3.352073 2.182092 1.115265 4.815302 9 C 2.504529 2.889557 2.510263 1.527713 3.487949 10 H 3.285851 3.388679 2.894160 2.195849 4.189296 11 H 3.245582 3.869496 3.450775 2.153876 4.164436 12 C 1.527713 2.510262 2.889556 2.504529 2.198015 13 H 2.153876 3.450775 3.869497 3.245585 2.523075 14 H 2.195849 2.894155 3.388673 3.285848 2.534522 15 C 3.541977 3.359375 2.866963 2.578660 4.380198 16 C 2.585292 2.875775 2.488720 1.640332 3.545839 17 C 1.640334 2.488720 2.875772 2.585290 2.266577 18 C 2.578664 2.866961 3.359369 3.541971 2.864750 19 O 3.502143 3.306229 3.306226 3.502137 4.040010 20 H 3.387656 3.902991 3.451895 2.257387 4.297132 21 H 2.257388 3.451893 3.902990 3.387657 2.565952 22 O 4.656537 4.250855 3.481465 3.200380 5.539392 23 O 3.200384 3.481461 4.250847 4.656531 3.062736 6 7 8 9 10 6 H 0.000000 7 H 2.603755 0.000000 8 H 4.320751 2.476089 0.000000 9 C 3.947417 3.408246 2.198015 0.000000 10 H 4.339357 3.579621 2.534520 1.118698 0.000000 11 H 4.949838 4.308777 2.523077 1.122524 1.803251 12 C 3.408245 3.947415 3.487949 1.523169 2.184254 13 H 4.308776 4.949838 4.164440 2.175355 2.918708 14 H 3.579617 4.339350 4.189292 2.184254 2.310631 15 C 4.041664 3.224627 2.864744 3.862811 4.745079 16 C 3.830445 3.263691 2.266575 2.519952 3.531222 17 C 3.263691 3.830442 3.545837 2.949947 4.004688 18 C 3.224626 4.041656 4.380191 4.288855 5.271076 19 O 3.666310 3.666304 4.040002 4.653907 5.566855 20 H 4.898814 4.192123 2.565953 2.764268 3.771539 21 H 4.192121 4.898812 4.297133 3.376308 4.463830 22 O 4.868743 3.490665 3.062728 4.618218 5.358839 23 O 3.490661 4.868732 5.539385 5.297826 6.240208 11 12 13 14 15 11 H 0.000000 12 C 2.175355 0.000000 13 H 2.279530 1.122523 0.000000 14 H 2.918711 1.118698 1.803251 0.000000 15 C 4.099851 4.288857 4.691097 5.271077 0.000000 16 C 2.663362 2.949948 3.257836 4.004688 1.519249 17 C 3.257831 2.519956 2.663370 3.531226 2.414322 18 C 4.691090 3.862815 4.099861 4.745083 2.280092 19 O 5.033927 4.653910 5.033936 5.566858 1.402408 20 H 2.429393 3.376307 3.395068 4.463828 2.190552 21 H 3.395065 2.764275 2.429406 3.771548 3.228683 22 O 4.799327 5.297827 5.754913 6.240207 1.221264 23 O 5.754908 4.618224 4.799338 5.358845 3.402847 16 17 18 19 20 16 C 0.000000 17 C 1.544161 0.000000 18 C 2.414320 1.519249 0.000000 19 O 2.415058 2.415059 1.402408 0.000000 20 H 1.113360 2.247136 3.228683 3.222885 0.000000 21 H 2.247136 1.113360 2.190552 3.222885 2.467392 22 O 2.511906 3.625129 3.402847 2.224428 2.915492 23 O 3.625128 2.511907 1.221264 2.224427 4.406434 21 22 23 21 H 0.000000 22 O 4.406433 0.000000 23 O 2.915493 4.424332 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): 1.2972663 0.8953584 0.6687561 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 473.1860585149 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.145395775566 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.49D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029968703 -0.009709419 -0.023958941 2 6 0.000756747 -0.000541622 -0.002679501 3 6 0.000756733 0.000541461 -0.002679572 4 6 -0.029968042 0.009709211 -0.023958759 5 1 -0.001319291 -0.000630124 -0.001060927 6 1 0.003748237 0.000725618 0.000214061 7 1 0.003748217 -0.000725657 0.000214051 8 1 -0.001319252 0.000630109 -0.001060930 9 6 -0.005592274 0.000092371 -0.000248667 10 1 -0.002066300 -0.000365907 0.002238841 11 1 0.001611838 -0.000159651 0.000200143 12 6 -0.005592622 -0.000092300 -0.000248774 13 1 0.001611784 0.000159631 0.000200137 14 1 -0.002066341 0.000365968 0.002238805 15 6 0.008543137 -0.000111673 0.006801000 16 6 0.023405061 -0.005362693 0.027542405 17 6 0.023405414 0.005362814 0.027542482 18 6 0.008543268 0.000111753 0.006800970 19 8 0.003787858 0.000000079 -0.012169702 20 1 -0.000242811 0.001721822 0.000805729 21 1 -0.000242816 -0.001721834 0.000805728 22 8 -0.000769952 0.002734470 -0.003769296 23 8 -0.000769891 -0.002734426 -0.003769284 ------------------------------------------------------------------- Cartesian Forces: Max 0.029968703 RMS 0.009626856 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 = 0.002637863 at pt 36 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 1.179422 1.288633 0.097695 2 6 0 0.920150 0.672080 1.437581 3 6 0 0.920146 -0.672071 1.437585 4 6 0 1.179414 -1.288635 0.097702 5 1 0 1.175403 2.404408 0.136338 6 1 0 0.659275 1.306346 2.291136 7 1 0 0.659267 -1.306331 2.291144 8 1 0 1.175389 -2.404410 0.136353 9 6 0 2.473297 -0.761548 -0.528246 10 1 0 3.369724 -1.157303 0.010932 11 1 0 2.525559 -1.140961 -1.583043 12 6 0 2.473303 0.761535 -0.528247 13 1 0 2.525573 1.140945 -1.583045 14 1 0 3.369732 1.157282 0.010933 15 6 0 -1.352762 -1.140121 -0.235972 16 6 0 -0.010845 -0.774326 -0.849899 17 6 0 -0.010843 0.774324 -0.849902 18 6 0 -1.352759 1.140123 -0.235974 19 8 0 -2.059282 0.000002 0.170436 20 1 0 0.103768 -1.223894 -1.863680 21 1 0 0.103770 1.223889 -1.863684 22 8 0 -1.871670 -2.211138 0.037464 23 8 0 -1.871664 2.211142 0.037461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497550 0.000000 3 C 2.388910 1.344151 0.000000 4 C 2.577268 2.388911 1.497550 0.000000 5 H 1.116452 2.181594 3.350093 3.693247 0.000000 6 H 2.254341 1.094946 2.170423 3.437386 2.472911 7 H 3.437385 2.170423 1.094946 2.254341 4.321941 8 H 3.693247 3.350094 2.181594 1.116452 4.808818 9 C 2.503828 2.886526 2.506945 1.530936 3.485610 10 H 3.284441 3.373778 2.875973 2.195959 4.185278 11 H 3.246520 3.871515 3.452738 2.158429 4.165193 12 C 1.530936 2.506944 2.886524 2.503828 2.196646 13 H 2.158430 3.452738 3.871515 3.246523 2.524990 14 H 2.195959 2.875969 3.373772 3.284438 2.527079 15 C 3.524506 3.354248 2.861114 2.558381 4.369660 16 C 2.563293 2.862063 2.471797 1.605982 3.533299 17 C 1.605983 2.471796 2.862061 2.563291 2.244331 18 C 2.558384 2.861112 3.354242 3.524500 2.851076 19 O 3.486411 3.306714 3.306711 3.486406 4.030573 20 H 3.364048 3.893523 3.445189 2.237906 4.279375 21 H 2.237907 3.445188 3.893521 3.364048 2.557755 22 O 4.643403 4.250592 3.481853 3.188064 5.531519 23 O 3.188068 3.481849 4.250584 4.643398 3.054791 6 7 8 9 10 6 H 0.000000 7 H 2.612677 0.000000 8 H 4.321941 2.472910 0.000000 9 C 3.939007 3.396535 2.196645 0.000000 10 H 4.314560 3.545159 2.527076 1.118443 0.000000 11 H 4.947888 4.303454 2.524992 1.122178 1.803785 12 C 3.396534 3.939005 3.485610 1.523083 2.185457 13 H 4.303453 4.947888 4.165197 2.175963 2.921523 14 H 3.545155 4.314553 4.185274 2.185456 2.314585 15 C 4.052132 3.234533 2.851070 3.855836 4.728968 16 C 3.826795 3.255492 2.244330 2.504913 3.509409 17 C 3.255491 3.826792 3.533297 2.938251 3.987537 18 C 3.234532 4.052124 4.369653 4.282579 5.257468 19 O 3.687066 3.687060 4.030565 4.648912 5.553278 20 H 4.896244 4.192605 2.557756 2.758952 3.766308 21 H 4.192603 4.896242 4.279377 3.367494 4.455414 22 O 4.884406 3.507619 3.054783 4.615201 5.346353 23 O 3.507615 4.884395 5.531512 5.294865 6.230511 11 12 13 14 15 11 H 0.000000 12 C 2.175963 0.000000 13 H 2.281906 1.122178 0.000000 14 H 2.921525 1.118443 1.803785 0.000000 15 C 4.105603 4.282581 4.696738 5.257469 0.000000 16 C 2.665571 2.938252 3.261776 3.987536 1.520347 17 C 3.261771 2.504917 2.665579 3.509413 2.417180 18 C 4.696732 3.855840 4.105613 4.728972 2.280245 19 O 5.039569 4.648916 5.039577 5.553280 1.401506 20 H 2.439407 3.367493 3.396521 4.455412 2.185848 21 H 3.396519 2.758959 2.439419 3.766316 3.218614 22 O 4.806969 5.294866 5.761793 6.230510 1.221110 23 O 5.761788 4.615206 4.806980 5.346359 3.402204 16 17 18 19 20 16 C 0.000000 17 C 1.548650 0.000000 18 C 2.417179 1.520347 0.000000 19 O 2.415939 2.415940 1.401506 0.000000 20 H 1.114899 2.243604 3.218614 3.211594 0.000000 21 H 2.243604 1.114899 2.185848 3.211594 2.447783 22 O 2.512869 3.628096 3.402204 2.223066 2.913993 23 O 3.628095 2.512870 1.221110 2.223066 4.395014 21 22 23 21 H 0.000000 22 O 4.395013 0.000000 23 O 2.913994 4.422280 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): 1.3011575 0.8990291 0.6704350 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 473.7102128444 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.150952269658 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022039271 -0.006303294 -0.017250441 2 6 0.001509969 -0.000275626 -0.002645011 3 6 0.001509978 0.000275453 -0.002645047 4 6 -0.022038638 0.006303072 -0.017250231 5 1 -0.001190342 -0.000412779 -0.000939637 6 1 0.003436373 0.000581449 0.000108713 7 1 0.003436356 -0.000581485 0.000108708 8 1 -0.001190302 0.000412763 -0.000939637 9 6 -0.005506164 0.000034981 0.000042446 10 1 -0.001907015 -0.000232719 0.002053550 11 1 0.001436327 -0.000197631 0.000267648 12 6 -0.005506518 -0.000034907 0.000042328 13 1 0.001436278 0.000197612 0.000267639 14 1 -0.001907060 0.000232780 0.002053520 15 6 0.007747408 -0.000174173 0.006600967 16 6 0.015676406 -0.002970395 0.020625433 17 6 0.015676697 0.002970507 0.020625535 18 6 0.007747537 0.000174258 0.006600957 19 8 0.003326040 0.000000085 -0.011661337 20 1 -0.000166762 0.001435290 0.000678841 21 1 -0.000166764 -0.001435297 0.000678845 22 8 -0.000660299 0.002425241 -0.003711898 23 8 -0.000660235 -0.002425185 -0.003711890 ------------------------------------------------------------------- Cartesian Forces: Max 0.022039271 RMS 0.007157015 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 = 0.004181400 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25862 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 1.166170 1.285301 0.087489 2 6 0 0.921696 0.671913 1.435677 3 6 0 0.921692 -0.671904 1.435681 4 6 0 1.166162 -1.285303 0.087496 5 1 0 1.165807 2.401988 0.128907 6 1 0 0.687476 1.311189 2.292729 7 1 0 0.687468 -1.311175 2.292736 8 1 0 1.165792 -2.401990 0.128922 9 6 0 2.469326 -0.761544 -0.528029 10 1 0 3.354690 -1.158692 0.028024 11 1 0 2.537129 -1.142951 -1.580709 12 6 0 2.469332 0.761530 -0.528030 13 1 0 2.537142 1.142935 -1.580711 14 1 0 3.354697 1.158672 0.028025 15 6 0 -1.347513 -1.140282 -0.231269 16 6 0 -0.002150 -0.775717 -0.837403 17 6 0 -0.002147 0.775715 -0.837405 18 6 0 -1.347510 1.140285 -0.231270 19 8 0 -2.057698 0.000002 0.164204 20 1 0 0.102359 -1.213135 -1.859105 21 1 0 0.102361 1.213130 -1.859109 22 8 0 -1.872027 -2.209951 0.035453 23 8 0 -1.872020 2.209955 0.035451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501208 0.000000 3 C 2.389151 1.343817 0.000000 4 C 2.570604 2.389152 1.501208 0.000000 5 H 1.117455 2.181834 3.349039 3.687524 0.000000 6 H 2.256745 1.094564 2.173028 3.440053 2.469973 7 H 3.440052 2.173027 1.094564 2.256745 4.324181 8 H 3.687524 3.349040 2.181834 1.117455 4.803978 9 C 2.503328 2.882030 2.501871 1.533437 3.484058 10 H 3.281198 3.354409 2.852707 2.192994 4.180889 11 H 3.249435 3.873234 3.454002 2.163960 4.167722 12 C 1.533438 2.501870 2.882028 2.503328 2.195870 13 H 2.163961 3.454002 3.873234 3.249438 2.527562 14 H 2.192994 2.852703 3.354403 3.281194 2.519376 15 C 3.507659 3.348443 2.854364 2.537953 4.358232 16 C 2.543264 2.848863 2.455844 1.574824 3.520751 17 C 1.574825 2.455843 2.848860 2.543263 2.223205 18 C 2.537956 2.854362 3.348437 3.507654 2.835204 19 O 3.471485 3.308307 3.308304 3.471479 4.020170 20 H 3.341124 3.883337 3.438001 2.219491 4.260544 21 H 2.219491 3.438000 3.883336 3.341124 2.548825 22 O 4.631429 4.250959 3.482971 3.176204 5.523328 23 O 3.176207 3.482967 4.250951 4.631424 3.045325 6 7 8 9 10 6 H 0.000000 7 H 2.622364 0.000000 8 H 4.324181 2.469972 0.000000 9 C 3.927834 3.381394 2.195870 0.000000 10 H 4.282900 3.502320 2.519374 1.118388 0.000000 11 H 4.944446 4.295710 2.527564 1.121698 1.804627 12 C 3.381393 3.927832 3.484058 1.523074 2.186392 13 H 4.295709 4.944446 4.167726 2.177104 2.924706 14 H 3.502315 4.282893 4.180885 2.186391 2.317364 15 C 4.064660 3.246683 2.835198 3.847047 4.709383 16 C 3.824721 3.249624 2.223204 2.490804 3.487694 17 C 3.249624 3.824717 3.520750 2.926954 3.969793 18 C 3.246682 4.064652 4.358226 4.274722 5.240535 19 O 3.712925 3.712919 4.020162 4.642530 5.536702 20 H 4.894109 4.194013 2.548826 2.752858 3.760569 21 H 4.194011 4.894106 4.260545 3.357623 4.445723 22 O 4.903547 3.529042 3.045318 4.611153 5.331395 23 O 3.529038 4.903537 5.523321 5.290992 6.218226 11 12 13 14 15 11 H 0.000000 12 C 2.177103 0.000000 13 H 2.285887 1.121698 0.000000 14 H 2.924708 1.118388 1.804627 0.000000 15 C 4.112352 4.274724 4.703682 5.240535 0.000000 16 C 2.671199 2.926954 3.268293 3.969792 1.519970 17 C 3.268288 2.490808 2.671207 3.487697 2.418359 18 C 4.703676 3.847051 4.112361 4.709386 2.280567 19 O 5.046137 4.642533 5.046145 5.536703 1.400361 20 H 2.451639 3.357621 3.399520 4.445721 2.181121 21 H 3.399518 2.752864 2.451651 3.760576 3.207889 22 O 4.815716 5.290993 5.770148 6.218225 1.220838 23 O 5.770143 4.611159 4.815727 5.331400 3.401520 16 17 18 19 20 16 C 0.000000 17 C 1.551432 0.000000 18 C 2.418357 1.519970 0.000000 19 O 2.414588 2.414589 1.400361 0.000000 20 H 1.116303 2.238374 3.207889 3.198645 0.000000 21 H 2.238374 1.116303 2.181121 3.198645 2.426266 22 O 2.513035 3.629399 3.401521 2.221474 2.912249 23 O 3.629397 2.513035 1.220838 2.221473 4.382358 21 22 23 21 H 0.000000 22 O 4.382358 0.000000 23 O 2.912249 4.419906 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): 1.3050905 0.9029232 0.6721839 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 474.2634925068 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.154879187727 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012899753 -0.002449377 -0.009707231 2 6 0.002492674 -0.000014970 -0.002152343 3 6 0.002492708 0.000014788 -0.002152346 4 6 -0.012899263 0.002449190 -0.009707071 5 1 -0.000942769 -0.000151669 -0.000714954 6 1 0.002902992 0.000339655 0.000014776 7 1 0.002902982 -0.000339687 0.000014777 8 1 -0.000942731 0.000151655 -0.000714952 9 6 -0.004851325 -0.000072852 0.000509668 10 1 -0.001556033 -0.000042267 0.001670166 11 1 0.001136835 -0.000212977 0.000335080 12 6 -0.004851664 0.000072927 0.000509539 13 1 0.001136791 0.000212959 0.000335068 14 1 -0.001556078 0.000042325 0.001670140 15 6 0.006075834 -0.000258599 0.005812731 16 6 0.007255896 -0.000688509 0.012318277 17 6 0.007256028 0.000688562 0.012318335 18 6 0.006075943 0.000258684 0.005812736 19 8 0.002287333 0.000000088 -0.010325815 20 1 -0.000171651 0.001021956 0.000450368 21 1 -0.000171653 -0.001021958 0.000450372 22 8 -0.000586583 0.001797900 -0.003373663 23 8 -0.000586514 -0.001797825 -0.003373658 ------------------------------------------------------------------- Cartesian Forces: Max 0.012899753 RMS 0.004392677 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 = 0.007697186 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13991 # 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 1.154811 1.284261 0.079296 2 6 0 0.925888 0.671880 1.433352 3 6 0 0.925883 -0.671872 1.433355 4 6 0 1.154804 -1.284263 0.079303 5 1 0 1.154184 2.401615 0.120528 6 1 0 0.725396 1.315679 2.295281 7 1 0 0.725388 -1.315664 2.295288 8 1 0 1.154170 -2.401617 0.120543 9 6 0 2.463854 -0.761680 -0.526910 10 1 0 3.336623 -1.158079 0.049824 11 1 0 2.551217 -1.146349 -1.576250 12 6 0 2.463860 0.761666 -0.526912 13 1 0 2.551229 1.146332 -1.576253 14 1 0 3.336630 1.158060 0.049824 15 6 0 -1.341406 -1.140644 -0.224826 16 6 0 0.002771 -0.775774 -0.826707 17 6 0 0.002773 0.775773 -0.826710 18 6 0 -1.341402 1.140646 -0.224827 19 8 0 -2.056482 0.000003 0.155359 20 1 0 0.099255 -1.202045 -1.855120 21 1 0 0.099257 1.202040 -1.855124 22 8 0 -1.872637 -2.208774 0.032532 23 8 0 -1.872631 2.208778 0.032529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503623 0.000000 3 C 2.390050 1.343752 0.000000 4 C 2.568524 2.390051 1.503624 0.000000 5 H 1.118115 2.183485 3.349919 3.686109 0.000000 6 H 2.257426 1.094347 2.175653 3.443057 2.468333 7 H 3.443056 2.175653 1.094347 2.257426 4.328003 8 H 3.686109 3.349919 2.183485 1.118115 4.803232 9 C 2.503388 2.874554 2.493202 1.534340 3.484372 10 H 3.275087 3.327844 2.821741 2.185664 4.176058 11 H 3.255556 3.873674 3.453196 2.170218 4.173584 12 C 1.534340 2.493201 2.874552 2.503388 2.196329 13 H 2.170219 3.453195 3.873674 3.255559 2.531113 14 H 2.185664 2.821736 3.327838 3.275084 2.512867 15 C 3.493387 3.342965 2.847791 2.518766 4.346819 16 C 2.528198 2.838259 2.443525 1.551321 3.509816 17 C 1.551321 2.443524 2.838256 2.528197 2.205984 18 C 2.518769 2.847789 3.342959 3.493383 2.817314 19 O 3.459409 3.313489 3.313486 3.459404 4.009654 20 H 3.322331 3.874140 3.431977 2.205207 4.242927 21 H 2.205207 3.431976 3.874139 3.322332 2.540680 22 O 4.622654 4.253493 3.486559 3.165803 5.515893 23 O 3.165806 3.486555 4.253486 4.622649 3.034228 6 7 8 9 10 6 H 0.000000 7 H 2.631343 0.000000 8 H 4.328004 2.468332 0.000000 9 C 3.911830 3.360649 2.196329 0.000000 10 H 4.240290 3.447535 2.512865 1.118695 0.000000 11 H 4.938011 4.283822 2.531115 1.121034 1.805856 12 C 3.360648 3.911828 3.484371 1.523346 2.186266 13 H 4.283820 4.938011 4.173587 2.179281 2.927674 14 H 3.447530 4.240283 4.176054 2.186266 2.316138 15 C 4.081192 3.263930 2.817309 3.835996 4.686117 16 C 3.826640 3.249694 2.205984 2.479316 3.468290 17 C 3.249693 3.826637 3.509815 2.917286 3.952549 18 C 3.263929 4.081184 4.346813 4.264982 5.219529 19 O 3.748214 3.748209 4.009647 4.634553 5.517053 20 H 4.894570 4.198909 2.540681 2.747616 3.756501 21 H 4.198908 4.894568 4.242929 3.348383 4.436161 22 O 4.928648 3.559135 3.034221 4.605672 5.314194 23 O 3.559131 4.928638 5.515887 5.285990 6.202608 11 12 13 14 15 11 H 0.000000 12 C 2.179281 0.000000 13 H 2.292681 1.121034 0.000000 14 H 2.927677 1.118695 1.805856 0.000000 15 C 4.120545 4.264983 4.712666 5.219529 0.000000 16 C 2.682111 2.917287 3.278865 3.952548 1.517300 17 C 3.278860 2.479319 2.682118 3.468292 2.416968 18 C 4.712661 3.836000 4.120553 4.686119 2.281290 19 O 5.054055 4.634556 5.054063 5.517054 1.398910 20 H 2.468398 3.348381 3.406585 4.436159 2.176495 21 H 3.406583 2.747622 2.468409 3.756507 3.197116 22 O 4.825703 5.285991 5.780616 6.202607 1.220386 23 O 5.780612 4.605677 4.825713 5.314198 3.401038 16 17 18 19 20 16 C 0.000000 17 C 1.551547 0.000000 18 C 2.416967 1.517301 0.000000 19 O 2.409731 2.409732 1.398910 0.000000 20 H 1.117430 2.231300 3.197116 3.183417 0.000000 21 H 2.231300 1.117430 2.176495 3.183417 2.404085 22 O 2.511759 3.628082 3.401038 2.219815 2.909483 23 O 3.628081 2.511760 1.220386 2.219814 4.368669 21 22 23 21 H 0.000000 22 O 4.368668 0.000000 23 O 2.909484 4.417552 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): 1.3085643 0.9067277 0.6737718 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 474.7878546899 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.157168646978 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004944442 0.000543958 -0.003277856 2 6 0.003593750 0.000200186 -0.001057176 3 6 0.003593811 -0.000200366 -0.001057162 4 6 -0.004944165 -0.000544071 -0.003277798 5 1 -0.000561909 0.000055636 -0.000378071 6 1 0.002062530 -0.000009993 -0.000086558 7 1 0.002062530 0.000009967 -0.000086555 8 1 -0.000561878 -0.000055645 -0.000378072 9 6 -0.003276007 -0.000197737 0.001065038 10 1 -0.000964395 0.000150189 0.001014406 11 1 0.000681107 -0.000163428 0.000369933 12 6 -0.003276286 0.000197815 0.001064904 13 1 0.000681067 0.000163415 0.000369916 14 1 -0.000964430 -0.000150140 0.001014381 15 6 0.003187853 -0.000318528 0.003986186 16 6 0.000878153 0.000470395 0.004550522 17 6 0.000878115 -0.000470430 0.004550496 18 6 0.003187909 0.000318605 0.003986190 19 8 0.000345140 0.000000077 -0.007646004 20 1 -0.000226298 0.000486692 0.000188702 21 1 -0.000226304 -0.000486696 0.000188702 22 8 -0.000602965 0.000743817 -0.002552064 23 8 -0.000602887 -0.000743718 -0.002552059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646004 RMS 0.002110670 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 = 0.015610188 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39584 # 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 1.147319 1.286583 0.075004 2 6 0 0.936710 0.671995 1.431779 3 6 0 0.936706 -0.671987 1.431783 4 6 0 1.147312 -1.286585 0.075011 5 1 0 1.142841 2.404203 0.114007 6 1 0 0.772799 1.317120 2.300328 7 1 0 0.772791 -1.317106 2.300335 8 1 0 1.142828 -2.404205 0.114022 9 6 0 2.457974 -0.762083 -0.523724 10 1 0 3.320430 -1.154109 0.072200 11 1 0 2.564767 -1.150486 -1.569068 12 6 0 2.457979 0.762070 -0.523726 13 1 0 2.564779 1.150469 -1.569071 14 1 0 3.320436 1.154092 0.072199 15 6 0 -1.337382 -1.141255 -0.218176 16 6 0 0.002306 -0.775011 -0.820441 17 6 0 0.002308 0.775009 -0.820444 18 6 0 -1.337378 1.141257 -0.218178 19 8 0 -2.058493 0.000003 0.143816 20 1 0 0.092691 -1.194811 -1.852746 21 1 0 0.092693 1.194806 -1.852750 22 8 0 -1.874081 -2.208605 0.028704 23 8 0 -1.874075 2.208609 0.028701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504299 0.000000 3 C 2.391904 1.343982 0.000000 4 C 2.573168 2.391905 1.504299 0.000000 5 H 1.118309 2.186220 3.352905 3.690997 0.000000 6 H 2.256826 1.094271 2.176644 3.445515 2.469551 7 H 3.445514 2.176644 1.094271 2.256826 4.331871 8 H 3.690997 3.352905 2.186220 1.118309 4.808408 9 C 2.504661 2.862659 2.479190 1.533434 3.487355 10 H 3.267935 3.296245 2.786224 2.177154 4.171958 11 H 3.263654 3.870025 3.447412 2.175017 4.182157 12 C 1.533434 2.479189 2.862658 2.504660 2.198384 13 H 2.175017 3.447412 3.870025 3.263656 2.535056 14 H 2.177153 2.786220 3.296240 3.267932 2.511264 15 C 3.486272 3.343908 2.848518 2.506149 4.339599 16 C 2.522508 2.835390 2.440540 1.540969 3.504485 17 C 1.540969 2.440539 2.835388 2.522508 2.197336 18 C 2.506151 2.848516 3.343903 3.486268 2.803009 19 O 3.455034 3.328914 3.328911 3.455030 4.003699 20 H 3.314480 3.871103 3.431302 2.199294 4.233655 21 H 2.199294 3.431301 3.871102 3.314481 2.536451 22 O 4.620319 4.262279 3.497192 3.159285 5.512449 23 O 3.159287 3.497188 4.262272 4.620315 3.024452 6 7 8 9 10 6 H 0.000000 7 H 2.634225 0.000000 8 H 4.331871 2.469550 0.000000 9 C 3.890780 3.335146 2.198384 0.000000 10 H 4.190698 3.388454 2.511263 1.119214 0.000000 11 H 4.926708 4.267461 2.535058 1.120270 1.806876 12 C 3.335145 3.890778 3.487355 1.524154 2.184192 13 H 4.267460 4.926708 4.182159 2.182204 2.928457 14 H 3.388449 4.190692 4.171954 2.184191 2.308201 15 C 4.103575 3.290388 2.803005 3.826468 4.666872 16 C 3.835345 3.259871 2.197336 2.473563 3.456946 17 C 3.259870 3.835342 3.504485 2.912214 3.940589 18 C 3.290387 4.103568 4.339594 4.256849 5.200788 19 O 3.794938 3.794933 4.003693 4.628700 5.501811 20 H 4.901057 4.210175 2.536453 2.747383 3.758373 21 H 4.210173 4.901056 4.233657 3.345188 4.431830 22 O 4.959534 3.600140 3.024446 4.600468 5.300641 23 O 3.600136 4.959524 5.512443 5.281746 6.188105 11 12 13 14 15 11 H 0.000000 12 C 2.182204 0.000000 13 H 2.300955 1.120270 0.000000 14 H 2.928459 1.119214 1.806876 0.000000 15 C 4.129378 4.256850 4.722687 5.200788 0.000000 16 C 2.695855 2.912214 3.291533 3.940588 1.513810 17 C 3.291530 2.473566 2.695861 3.456947 2.414449 18 C 4.722682 3.826470 4.129385 4.666874 2.282512 19 O 5.062819 4.628702 5.062826 5.501812 1.397680 20 H 2.488694 3.345185 3.419361 4.431827 2.172509 21 H 3.419360 2.747388 2.488704 3.758379 3.189690 22 O 4.834860 5.281746 5.791351 6.188104 1.219931 23 O 5.791348 4.600472 4.834869 5.300645 3.401555 16 17 18 19 20 16 C 0.000000 17 C 1.550020 0.000000 18 C 2.414447 1.513810 0.000000 19 O 2.403608 2.403609 1.397680 0.000000 20 H 1.118058 2.225760 3.189691 3.168823 0.000000 21 H 2.225760 1.118058 2.172509 3.168822 2.389617 22 O 2.509396 3.625444 3.401555 2.219281 2.904449 23 O 3.625443 2.509396 1.219931 2.219280 4.357899 21 22 23 21 H 0.000000 22 O 4.357898 0.000000 23 O 2.904450 4.417214 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): 1.3100986 0.9086302 0.6741601 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 475.0436763497 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.158293924757 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.47D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001353594 0.000846693 -0.000485726 2 6 0.003893515 0.000236368 0.000165943 3 6 0.003893585 -0.000236524 0.000165957 4 6 -0.001353445 -0.000846752 -0.000485725 5 1 -0.000210539 0.000061570 -0.000090968 6 1 0.001143179 -0.000220638 -0.000172760 7 1 0.001143189 0.000220618 -0.000172761 8 1 -0.000210519 -0.000061575 -0.000090974 9 6 -0.001162347 -0.000178688 0.001022060 10 1 -0.000359737 0.000130830 0.000349196 11 1 0.000241043 -0.000042933 0.000262805 12 6 -0.001162526 0.000178764 0.001021937 13 1 0.000241007 0.000042928 0.000262781 14 1 -0.000359748 -0.000130792 0.000349171 15 6 0.000168463 -0.000198189 0.001346007 16 6 -0.000643865 0.000186122 0.001078030 17 6 -0.000643927 -0.000186183 0.001077984 18 6 0.000168469 0.000198237 0.001345989 19 8 -0.001692898 0.000000048 -0.004277396 20 1 -0.000163928 0.000094932 0.000062224 21 1 -0.000163933 -0.000094940 0.000062220 22 8 -0.000705766 -0.000164347 -0.001397998 23 8 -0.000705679 0.000164450 -0.001397996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277396 RMS 0.001061663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000380 at pt 21 Maximum DWI gradient std dev = 0.029876078 at pt 37 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 1.143921 1.288776 0.074447 2 6 0 0.954016 0.672074 1.433193 3 6 0 0.954012 -0.672067 1.433196 4 6 0 1.143915 -1.288778 0.074454 5 1 0 1.136146 2.406406 0.112094 6 1 0 0.818112 1.316269 2.306921 7 1 0 0.818104 -1.316257 2.306928 8 1 0 1.136134 -2.406408 0.112108 9 6 0 2.455190 -0.762499 -0.520455 10 1 0 3.312905 -1.151338 0.084701 11 1 0 2.572011 -1.152420 -1.563538 12 6 0 2.455195 0.762487 -0.520458 13 1 0 2.572020 1.152403 -1.563541 14 1 0 3.312910 1.151322 0.084699 15 6 0 -1.339466 -1.141631 -0.216050 16 6 0 -0.000293 -0.774627 -0.816077 17 6 0 -0.000290 0.774625 -0.816080 18 6 0 -1.339462 1.141634 -0.216052 19 8 0 -2.066354 0.000003 0.131985 20 1 0 0.087363 -1.192535 -1.849799 21 1 0 0.087364 1.192529 -1.849803 22 8 0 -1.877063 -2.209669 0.025039 23 8 0 -1.877057 2.209673 0.025037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504186 0.000000 3 C 2.393151 1.344142 0.000000 4 C 2.577555 2.393152 1.504186 0.000000 5 H 1.118291 2.187780 3.354919 3.695385 0.000000 6 H 2.256291 1.094010 2.176085 3.446205 2.471196 7 H 3.446205 2.176085 1.094010 2.256291 4.333205 8 H 3.695385 3.354920 2.187780 1.118291 4.812815 9 C 2.506206 2.851012 2.465455 1.533079 3.490266 10 H 3.264775 3.272250 2.759078 2.173365 4.170920 11 H 3.268314 3.863558 3.439342 2.177399 4.187445 12 C 1.533079 2.465454 2.851010 2.506205 2.200564 13 H 2.177400 3.439341 3.863558 3.268315 2.538112 14 H 2.173364 2.759075 3.272246 3.264772 2.512825 15 C 3.486901 3.357021 2.863660 2.504640 4.338768 16 C 2.521882 2.839518 2.445495 1.538378 3.503136 17 C 1.538378 2.445495 2.839516 2.521882 2.194472 18 C 2.504642 2.863658 3.357016 3.486898 2.799279 19 O 3.459785 3.356703 3.356701 3.459782 4.005893 20 H 3.312996 3.873744 3.435116 2.197342 4.230998 21 H 2.197342 3.435116 3.873743 3.312997 2.534262 22 O 4.622543 4.278125 3.515980 3.158606 5.513181 23 O 3.158607 3.515976 4.278118 4.622540 3.020873 6 7 8 9 10 6 H 0.000000 7 H 2.632526 0.000000 8 H 4.333206 2.471196 0.000000 9 C 3.872385 3.313729 2.200565 0.000000 10 H 4.153473 3.345074 2.512824 1.119413 0.000000 11 H 4.914371 4.252474 2.538113 1.119690 1.807102 12 C 3.313728 3.872383 3.490266 1.524986 2.182799 13 H 4.252473 4.914371 4.187447 2.183696 2.927941 14 H 3.345070 4.153469 4.170918 2.182798 2.302661 15 C 4.130593 3.324308 2.799275 3.825679 4.662092 16 C 3.846394 3.273576 2.194472 2.473244 3.454069 17 C 3.273575 3.846392 3.503136 2.911963 3.936750 18 C 3.324306 4.130587 4.338764 4.256498 5.195449 19 O 3.844873 3.844869 4.005888 4.631571 5.501295 20 H 4.909828 4.222283 2.534263 2.749308 3.761398 21 H 4.222281 4.909827 4.231000 3.346028 4.431719 22 O 4.990310 3.642682 3.020868 4.600031 5.297112 23 O 3.642678 4.990301 5.513176 5.282020 6.183499 11 12 13 14 15 11 H 0.000000 12 C 2.183696 0.000000 13 H 2.304824 1.119690 0.000000 14 H 2.927943 1.119413 1.807102 0.000000 15 C 4.137087 4.256498 4.730544 5.195449 0.000000 16 C 2.705211 2.911963 3.299839 3.936749 1.512650 17 C 3.299837 2.473246 2.705216 3.454070 2.413600 18 C 4.730541 3.825681 4.137092 4.662093 2.283266 19 O 5.071223 4.631573 5.071228 5.501296 1.397435 20 H 2.501406 3.346025 3.428440 4.431716 2.169693 21 H 3.428441 2.749312 2.501414 3.761402 3.186424 22 O 4.841034 5.282020 5.798402 6.183498 1.219770 23 O 5.798400 4.600034 4.841041 5.297114 3.402700 16 17 18 19 20 16 C 0.000000 17 C 1.549251 0.000000 18 C 2.413599 1.512650 0.000000 19 O 2.401558 2.401559 1.397435 0.000000 20 H 1.118441 2.223955 3.186425 3.160397 0.000000 21 H 2.223955 1.118441 2.169693 3.160396 2.385064 22 O 2.507806 3.624330 3.402701 2.220342 2.899750 23 O 3.624329 2.507807 1.219770 2.220341 4.353042 21 22 23 21 H 0.000000 22 O 4.353040 0.000000 23 O 2.899751 4.419343 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): 1.3098438 0.9067782 0.6726480 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 474.9046388296 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000660 0.000000 0.000534 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) = -0.158889619966 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=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264974 0.000178907 0.000235903 2 6 0.002986841 0.000132026 0.000629938 3 6 0.002986896 -0.000132142 0.000629946 4 6 -0.000264886 -0.000178943 0.000235883 5 1 -0.000054888 0.000007380 0.000004564 6 1 0.000610406 -0.000134299 -0.000105568 7 1 0.000610417 0.000134288 -0.000105572 8 1 -0.000054875 -0.000007383 0.000004556 9 6 -0.000169080 -0.000067175 0.000277955 10 1 -0.000068850 0.000025839 0.000072328 11 1 0.000053158 -0.000005625 0.000068421 12 6 -0.000169191 0.000067244 0.000277855 13 1 0.000053129 0.000005623 0.000068399 14 1 -0.000068849 -0.000025812 0.000072306 15 6 -0.000747033 -0.000018587 0.000009242 16 6 -0.000414846 0.000057253 0.000854299 17 6 -0.000414874 -0.000057293 0.000854269 18 6 -0.000747039 0.000018609 0.000009210 19 8 -0.002097881 0.000000027 -0.002658196 20 1 -0.000044256 0.000022399 0.000058968 21 1 -0.000044257 -0.000022405 0.000058965 22 8 -0.000837578 -0.000218871 -0.000776832 23 8 -0.000837491 0.000218944 -0.000776840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986896 RMS 0.000733918 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 = 0.031701218 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25339 NET REACTION COORDINATE UP TO THIS POINT = 4.90157 # 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 1.143827 1.289289 0.076606 2 6 0 0.971912 0.672082 1.437284 3 6 0 0.971909 -0.672076 1.437288 4 6 0 1.143821 -1.289291 0.076613 5 1 0 1.134375 2.406897 0.113675 6 1 0 0.855117 1.315929 2.313764 7 1 0 0.855110 -1.315918 2.313772 8 1 0 1.134364 -2.406900 0.113689 9 6 0 2.454605 -0.762731 -0.520482 10 1 0 3.311835 -1.150693 0.086048 11 1 0 2.572578 -1.153096 -1.562971 12 6 0 2.454609 0.762719 -0.520485 13 1 0 2.572586 1.153078 -1.562976 14 1 0 3.311840 1.150679 0.086045 15 6 0 -1.344251 -1.141739 -0.216820 16 6 0 -0.002229 -0.774371 -0.809698 17 6 0 -0.002227 0.774369 -0.809701 18 6 0 -1.344247 1.141742 -0.216822 19 8 0 -2.076840 0.000003 0.119398 20 1 0 0.085888 -1.190952 -1.844382 21 1 0 0.085889 1.190946 -1.844386 22 8 0 -1.881790 -2.210412 0.021463 23 8 0 -1.881782 2.210417 0.021460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503976 0.000000 3 C 2.393316 1.344158 0.000000 4 C 2.578580 2.393317 1.503976 0.000000 5 H 1.118263 2.188132 3.355358 3.696387 0.000000 6 H 2.255868 1.093800 2.175779 3.446066 2.471557 7 H 3.446066 2.175779 1.093800 2.255868 4.333332 8 H 3.696387 3.355358 2.188132 1.118263 4.813797 9 C 2.507078 2.844278 2.457533 1.533605 3.491663 10 H 3.264025 3.259385 2.744117 2.172461 4.171156 11 H 3.270289 3.859397 3.434397 2.179022 4.189645 12 C 1.533605 2.457533 2.844277 2.507078 2.201930 13 H 2.179022 3.434396 3.859396 3.270289 2.540014 14 H 2.172461 2.744115 3.259382 3.264024 2.514001 15 C 3.490920 3.374999 2.884658 2.509656 4.341156 16 C 2.521442 2.844311 2.451194 1.537570 3.502136 17 C 1.537570 2.451194 2.844310 2.521442 2.193088 18 C 2.509657 2.884656 3.374995 3.490918 2.802394 19 O 3.469407 3.388717 3.388716 3.469404 4.013114 20 H 3.310744 3.876244 3.438549 2.195248 4.228219 21 H 2.195248 3.438549 3.876244 3.310745 2.532166 22 O 4.626586 4.296154 3.537603 3.163198 5.515914 23 O 3.163199 3.537599 4.296148 4.626584 3.023957 6 7 8 9 10 6 H 0.000000 7 H 2.631847 0.000000 8 H 4.333332 2.471556 0.000000 9 C 3.861625 3.301120 2.201931 0.000000 10 H 4.133087 3.320474 2.514001 1.119480 0.000000 11 H 4.906612 4.243270 2.540014 1.119414 1.807145 12 C 3.301119 3.861624 3.491662 1.525450 2.182628 13 H 4.243270 4.906612 4.189646 2.184271 2.927992 14 H 3.320472 4.133084 4.171155 2.182628 2.301372 15 C 4.157068 3.357294 2.802392 3.829773 4.665935 16 C 3.854921 3.283956 2.193088 2.473826 3.453549 17 C 3.283955 3.854919 3.502136 2.912447 3.935890 18 C 3.357292 4.157063 4.341153 4.260341 5.198662 19 O 3.891437 3.891434 4.013109 4.639527 5.510266 20 H 4.915928 4.230551 2.532167 2.747163 3.759643 21 H 4.230550 4.915928 4.228220 3.343709 4.429060 22 O 5.018007 3.680411 3.023954 4.603673 5.301030 23 O 3.680406 5.017999 5.515910 5.285600 6.186671 11 12 13 14 15 11 H 0.000000 12 C 2.184271 0.000000 13 H 2.306174 1.119413 0.000000 14 H 2.927992 1.119480 1.807145 0.000000 15 C 4.141715 4.260342 4.734969 5.198662 0.000000 16 C 2.709333 2.912446 3.303356 3.935889 1.512444 17 C 3.303355 2.473827 2.709336 3.453550 2.413298 18 C 4.734968 3.829775 4.141719 4.665936 2.283481 19 O 5.077115 4.639528 5.077118 5.510267 1.397607 20 H 2.502849 3.343706 3.428897 4.429057 2.167182 21 H 3.428899 2.747167 2.502855 3.759647 3.183660 22 O 4.844558 5.285600 5.802153 6.186671 1.219750 23 O 5.802152 4.603675 4.844564 5.301031 3.403332 16 17 18 19 20 16 C 0.000000 17 C 1.548740 0.000000 18 C 2.413297 1.512444 0.000000 19 O 2.401434 2.401435 1.397607 0.000000 20 H 1.118872 2.222794 3.183661 3.154711 0.000000 21 H 2.222794 1.118872 2.167182 3.154710 2.381898 22 O 2.507148 3.623880 3.403332 2.221164 2.896969 23 O 3.623880 2.507149 1.219750 2.221164 4.349989 21 22 23 21 H 0.000000 22 O 4.349987 0.000000 23 O 2.896970 4.420829 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): 1.3093989 0.9028145 0.6703365 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 474.6075123739 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000667 0.000000 0.000351 Rot= 1.000000 0.000000 -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) = -0.159297984813 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 0.000126195 0.000004785 0.000441972 2 6 0.002086857 0.000061884 0.000635861 3 6 0.002086881 -0.000061963 0.000635860 4 6 0.000126248 -0.000004806 0.000441952 5 1 0.000000484 -0.000002723 0.000032422 6 1 0.000351972 -0.000058928 -0.000027796 7 1 0.000351979 0.000058922 -0.000027800 8 1 0.000000492 0.000002721 0.000032417 9 6 -0.000042312 -0.000020088 -0.000206660 10 1 0.000009688 0.000002334 -0.000031667 11 1 -0.000023349 -0.000004750 -0.000016456 12 6 -0.000042380 0.000020142 -0.000206724 13 1 -0.000023366 0.000004749 -0.000016467 14 1 0.000009686 -0.000002318 -0.000031682 15 6 -0.000618158 0.000011600 -0.000113326 16 6 -0.000173682 0.000027332 0.000916900 17 6 -0.000173692 -0.000027359 0.000916886 18 6 -0.000618146 -0.000011587 -0.000113344 19 8 -0.001663887 0.000000015 -0.002179702 20 1 -0.000003292 0.000016462 0.000066593 21 1 -0.000003292 -0.000016465 0.000066591 22 8 -0.000882492 -0.000055309 -0.000607904 23 8 -0.000882436 0.000055350 -0.000607927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179702 RMS 0.000573146 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 = 0.020800339 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15844 # 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 1.145634 1.289377 0.080470 2 6 0 0.988427 0.672065 1.442606 3 6 0 0.988424 -0.672060 1.442609 4 6 0 1.145629 -1.289380 0.080477 5 1 0 1.135579 2.406957 0.117508 6 1 0 0.885041 1.315815 2.320726 7 1 0 0.885035 -1.315804 2.320733 8 1 0 1.135568 -2.406959 0.117522 9 6 0 2.454154 -0.762861 -0.523337 10 1 0 3.313784 -1.150607 0.079956 11 1 0 2.567956 -1.153412 -1.566118 12 6 0 2.454157 0.762849 -0.523341 13 1 0 2.567961 1.153395 -1.566124 14 1 0 3.313788 1.150595 0.079951 15 6 0 -1.348823 -1.141865 -0.217735 16 6 0 -0.003069 -0.774265 -0.801479 17 6 0 -0.003067 0.774263 -0.801482 18 6 0 -1.348819 1.141868 -0.217737 19 8 0 -2.087242 0.000003 0.105727 20 1 0 0.086396 -1.189257 -1.837185 21 1 0 0.086397 1.189251 -1.837190 22 8 0 -1.887761 -2.210511 0.017518 23 8 0 -1.887754 2.210516 0.017515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503730 0.000000 3 C 2.393193 1.344125 0.000000 4 C 2.578757 2.393193 1.503730 0.000000 5 H 1.118239 2.188010 3.355278 3.696536 0.000000 6 H 2.255517 1.093708 2.175643 3.445818 2.471341 7 H 3.445818 2.175643 1.093708 2.255517 4.333119 8 H 3.696536 3.355278 2.188010 1.118239 4.813916 9 C 2.507685 2.841179 2.453886 1.534292 3.492430 10 H 3.264107 3.253649 2.737358 2.172591 4.171600 11 H 3.271310 3.857421 3.432064 2.180086 4.190767 12 C 1.534292 2.453885 2.841179 2.507685 2.202823 13 H 2.180086 3.432064 3.857421 3.271310 2.541211 14 H 2.172591 2.737357 3.253648 3.264106 2.514846 15 C 3.496024 3.392611 2.905199 2.516542 4.344972 16 C 2.521105 2.847956 2.455491 1.537106 3.501604 17 C 1.537106 2.455490 2.847954 2.521105 2.192429 18 C 2.516542 2.905197 3.392607 3.496022 2.808037 19 O 3.480605 3.420329 3.420328 3.480603 4.022455 20 H 3.308023 3.877526 3.440668 2.193040 4.225443 21 H 2.193040 3.440668 3.877526 3.308024 2.530698 22 O 4.631919 4.314230 3.559516 3.170789 5.520108 23 O 3.170789 3.559512 4.314224 4.631916 3.031357 6 7 8 9 10 6 H 0.000000 7 H 2.631619 0.000000 8 H 4.333119 2.471341 0.000000 9 C 3.856384 3.294938 2.202823 0.000000 10 H 4.123479 3.308654 2.514847 1.119497 0.000000 11 H 4.902738 4.238656 2.541211 1.119318 1.807160 12 C 3.294937 3.856384 3.492430 1.525709 2.182714 13 H 4.238655 4.902738 4.190767 2.184580 2.928183 14 H 3.308653 4.123478 4.171600 2.182714 2.301202 15 C 4.180206 3.385882 2.808035 3.834015 4.672109 16 C 3.860743 3.290926 2.192429 2.472941 3.452546 17 C 3.290926 3.860742 3.501604 2.911708 3.934915 18 C 3.385880 4.180201 4.344969 4.264269 5.204222 19 O 3.933453 3.933450 4.022451 4.647791 5.522286 20 H 4.919496 4.235814 2.530700 2.741221 3.754059 21 H 4.235813 4.919496 4.225445 3.338146 4.423393 22 O 5.042636 3.713986 3.031355 4.608736 5.308800 23 O 3.713982 5.042628 5.520105 5.290147 6.193306 11 12 13 14 15 11 H 0.000000 12 C 2.184580 0.000000 13 H 2.306807 1.119318 0.000000 14 H 2.928183 1.119497 1.807160 0.000000 15 C 4.142394 4.264269 4.735775 5.204223 0.000000 16 C 2.708984 2.911708 3.303143 3.934914 1.512264 17 C 3.303143 2.472942 2.708986 3.452546 2.413165 18 C 4.735775 3.834016 4.142397 4.672109 2.283732 19 O 5.079006 4.647792 5.079007 5.522287 1.397767 20 H 2.496578 3.338143 3.423399 4.423390 2.164421 21 H 3.423402 2.741223 2.496582 3.754061 3.180659 22 O 4.845490 5.290147 5.803210 6.193307 1.219756 23 O 5.803211 4.608737 4.845494 5.308801 3.403564 16 17 18 19 20 16 C 0.000000 17 C 1.548528 0.000000 18 C 2.413165 1.512264 0.000000 19 O 2.401310 2.401311 1.397767 0.000000 20 H 1.119334 2.221733 3.180660 3.148642 0.000000 21 H 2.221733 1.119334 2.164421 3.148641 2.378508 22 O 2.507115 3.623770 3.403564 2.221249 2.894854 23 O 3.623770 2.507115 1.219756 2.221249 4.346911 21 22 23 21 H 0.000000 22 O 4.346910 0.000000 23 O 2.894855 4.421028 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): 1.3090229 0.8984120 0.6679696 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 474.2942945296 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000582 0.000000 0.000221 Rot= 1.000000 0.000000 -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) = -0.159612115554 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=5.69D-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=4.23D-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 0.000225116 -0.000008805 0.000445694 2 6 0.001491646 0.000031155 0.000534616 3 6 0.001491663 -0.000031206 0.000534613 4 6 0.000225143 0.000008794 0.000445676 5 1 0.000016438 -0.000002322 0.000037292 6 1 0.000222977 -0.000028615 0.000004298 7 1 0.000222981 0.000028609 0.000004295 8 1 0.000016443 0.000002321 0.000037287 9 6 -0.000063371 -0.000012253 -0.000347471 10 1 0.000016802 0.000000802 -0.000069349 11 1 -0.000051272 -0.000000427 -0.000028310 12 6 -0.000063410 0.000012292 -0.000347507 13 1 -0.000051283 0.000000425 -0.000028312 14 1 0.000016799 -0.000000794 -0.000069360 15 6 -0.000437891 0.000014226 -0.000063185 16 6 -0.000059525 0.000010668 0.000835823 17 6 -0.000059531 -0.000010683 0.000835816 18 6 -0.000437894 -0.000014221 -0.000063208 19 8 -0.001170742 0.000000009 -0.001774421 20 1 0.000006614 0.000013450 0.000062184 21 1 0.000006615 -0.000013452 0.000062183 22 8 -0.000782181 0.000023979 -0.000524317 23 8 -0.000782139 -0.000023953 -0.000524337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774421 RMS 0.000450315 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 = 0.013821994 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41665 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148222 1.289446 0.085162 2 6 0 1.003954 0.672041 1.448397 3 6 0 1.003951 -0.672036 1.448401 4 6 0 1.148217 -1.289448 0.085169 5 1 0 1.138060 2.406991 0.122467 6 1 0 0.911181 1.315707 2.327730 7 1 0 0.911175 -1.315696 2.327737 8 1 0 1.138050 -2.406993 0.122480 9 6 0 2.453377 -0.762952 -0.527574 10 1 0 3.316835 -1.150688 0.070186 11 1 0 2.560423 -1.153541 -1.571032 12 6 0 2.453380 0.762940 -0.527578 13 1 0 2.560428 1.153523 -1.571038 14 1 0 3.316839 1.150677 0.070180 15 6 0 -1.352935 -1.142031 -0.218431 16 6 0 -0.003304 -0.774257 -0.792392 17 6 0 -0.003302 0.774254 -0.792395 18 6 0 -1.352931 1.142034 -0.218433 19 8 0 -2.096903 0.000003 0.091913 20 1 0 0.087723 -1.187497 -1.829172 21 1 0 0.087725 1.187490 -1.829176 22 8 0 -1.894282 -2.210284 0.013110 23 8 0 -1.894274 2.210289 0.013107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503466 0.000000 3 C 2.393040 1.344077 0.000000 4 C 2.578894 2.393041 1.503466 0.000000 5 H 1.118214 2.187721 3.355069 3.696641 0.000000 6 H 2.255214 1.093681 2.175534 3.445591 2.470943 7 H 3.445591 2.175534 1.093681 2.255214 4.332792 8 H 3.696641 3.355069 2.187721 1.118214 4.813984 9 C 2.508228 2.839805 2.452260 1.534958 3.493014 10 H 3.264561 3.251342 2.734596 2.173104 4.172154 11 H 3.271922 3.856462 3.430951 2.180779 4.191472 12 C 1.534958 2.452260 2.839805 2.508228 2.203526 13 H 2.180779 3.430951 3.856462 3.271922 2.542100 14 H 2.173104 2.734596 3.251342 3.264561 2.515579 15 C 3.501434 3.409414 2.924745 2.523820 4.349348 16 C 2.520909 2.850874 2.458895 1.536729 3.501431 17 C 1.536729 2.458894 2.850873 2.520909 2.192147 18 C 2.523821 2.924743 3.409410 3.501432 2.814492 19 O 3.491926 3.450652 3.450651 3.491925 4.032309 20 H 3.305235 3.878121 3.442042 2.190831 4.222848 21 H 2.190831 3.442042 3.878120 3.305236 2.529684 22 O 4.637901 4.332161 3.581343 3.179611 5.525059 23 O 3.179611 3.581339 4.332156 4.637899 3.040675 6 7 8 9 10 6 H 0.000000 7 H 2.631403 0.000000 8 H 4.332792 2.470943 0.000000 9 C 3.853823 3.291917 2.203526 0.000000 10 H 4.119075 3.303175 2.515579 1.119471 0.000000 11 H 4.900769 4.236356 2.542100 1.119296 1.807142 12 C 3.291917 3.853823 3.493014 1.525892 2.182854 13 H 4.236356 4.900768 4.191472 2.184755 2.928338 14 H 3.303175 4.119076 4.172154 2.182854 2.301365 15 C 4.201147 3.411646 2.814491 3.837615 4.678689 16 C 3.865151 3.296155 2.192147 2.470939 3.450951 17 C 3.296154 3.865150 3.501431 2.910052 3.933543 18 C 3.411644 4.201143 4.349345 4.267613 5.210239 19 O 3.972220 3.972217 4.032306 4.655203 5.534720 20 H 4.921783 4.239623 2.529685 2.733261 3.746475 21 H 4.239622 4.921783 4.222849 3.330871 4.416085 22 O 5.065639 3.745447 3.040673 4.614027 5.318057 23 O 3.745442 5.065632 5.525056 5.294768 6.201216 11 12 13 14 15 11 H 0.000000 12 C 2.184755 0.000000 13 H 2.307064 1.119296 0.000000 14 H 2.928338 1.119471 1.807142 0.000000 15 C 4.140536 4.267614 4.734293 5.210240 0.000000 16 C 2.706073 2.910051 3.300810 3.933542 1.512017 17 C 3.300811 2.470940 2.706074 3.450952 2.413109 18 C 4.734293 3.837615 4.140538 4.678689 2.284065 19 O 5.078064 4.655204 5.078065 5.534721 1.397871 20 H 2.486369 3.330868 3.414861 4.416082 2.161493 21 H 3.414865 2.733263 2.486372 3.746477 3.177526 22 O 4.844647 5.294768 5.802513 6.201217 1.219767 23 O 5.802514 4.614028 4.844650 5.318058 3.403632 16 17 18 19 20 16 C 0.000000 17 C 1.548511 0.000000 18 C 2.413109 1.512017 0.000000 19 O 2.400965 2.400965 1.397871 0.000000 20 H 1.119806 2.220734 3.177528 3.142183 0.000000 21 H 2.220734 1.119806 2.161493 3.142182 2.374987 22 O 2.507350 3.623826 3.403632 2.220953 2.892826 23 O 3.623825 2.507350 1.219767 2.220953 4.343645 21 22 23 21 H 0.000000 22 O 4.343644 0.000000 23 O 2.892827 4.420573 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): 1.3086441 0.8940556 0.6656989 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 473.9927893021 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000513 0.000000 0.000157 Rot= 1.000000 0.000000 -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) = -0.159853339147 A.U. after 11 cycles NFock= 10 Conv=0.92D-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 0.000207353 -0.000009909 0.000366643 2 6 0.001071925 0.000020178 0.000407626 3 6 0.001071934 -0.000020211 0.000407624 4 6 0.000207369 0.000009902 0.000366629 5 1 0.000016900 -0.000002169 0.000031740 6 1 0.000151700 -0.000017796 0.000007969 7 1 0.000151702 0.000017793 0.000007967 8 1 0.000016903 0.000002168 0.000031737 9 6 -0.000070831 -0.000012842 -0.000314701 10 1 0.000006892 0.000002521 -0.000070465 11 1 -0.000050613 0.000002844 -0.000017198 12 6 -0.000070849 0.000012867 -0.000314715 13 1 -0.000050619 -0.000002845 -0.000017197 14 1 0.000006888 -0.000002517 -0.000070470 15 6 -0.000316687 0.000012900 -0.000030755 16 6 -0.000027883 0.000005741 0.000666075 17 6 -0.000027884 -0.000005747 0.000666074 18 6 -0.000316684 -0.000012898 -0.000030766 19 8 -0.000773628 0.000000004 -0.001311482 20 1 0.000006663 0.000010166 0.000050042 21 1 0.000006664 -0.000010166 0.000050042 22 8 -0.000608618 0.000042667 -0.000441199 23 8 -0.000608600 -0.000042649 -0.000441223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311482 RMS 0.000336416 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 = 0.013324325 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67537 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151048 1.289522 0.090197 2 6 0 1.019172 0.672015 1.454354 3 6 0 1.019169 -0.672010 1.454357 4 6 0 1.151043 -1.289525 0.090204 5 1 0 1.140948 2.407028 0.127879 6 1 0 0.936093 1.315594 2.334720 7 1 0 0.936087 -1.315584 2.334726 8 1 0 1.140938 -2.407031 0.127892 9 6 0 2.452338 -0.763031 -0.532299 10 1 0 3.320123 -1.150823 0.059031 11 1 0 2.551654 -1.153598 -1.576525 12 6 0 2.452340 0.763019 -0.532303 13 1 0 2.551657 1.153581 -1.576532 14 1 0 3.320128 1.150812 0.059025 15 6 0 -1.356846 -1.142210 -0.218972 16 6 0 -0.003358 -0.774279 -0.782940 17 6 0 -0.003355 0.774277 -0.782943 18 6 0 -1.356842 1.142213 -0.218975 19 8 0 -2.105885 0.000003 0.078628 20 1 0 0.089279 -1.185712 -1.820812 21 1 0 0.089281 1.185705 -1.820817 22 8 0 -1.901078 -2.209967 0.008107 23 8 0 -1.901070 2.209972 0.008103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503206 0.000000 3 C 2.392892 1.344026 0.000000 4 C 2.579047 2.392892 1.503206 0.000000 5 H 1.118187 2.187381 3.354826 3.696759 0.000000 6 H 2.254943 1.093682 2.175433 3.445388 2.470494 7 H 3.445388 2.175433 1.093682 2.254942 4.332434 8 H 3.696759 3.354826 2.187381 1.118187 4.814059 9 C 2.508751 2.839033 2.451338 1.535602 3.493544 10 H 3.265141 3.250237 2.733238 2.173734 4.172751 11 H 3.272384 3.855852 3.430260 2.181324 4.192034 12 C 1.535602 2.451338 2.839033 2.508750 2.204168 13 H 2.181324 3.430261 3.855852 3.272384 2.542882 14 H 2.173734 2.733238 3.250238 3.265141 2.516276 15 C 3.506912 3.425914 2.943903 2.531165 4.353891 16 C 2.520773 2.853562 2.462015 1.536391 3.501392 17 C 1.536391 2.462014 2.853561 2.520773 2.192009 18 C 2.531165 2.943901 3.425911 3.506910 2.821173 19 O 3.502942 3.479972 3.479971 3.502941 4.042044 20 H 3.302437 3.878474 3.443155 2.188630 4.220330 21 H 2.188630 3.443155 3.878474 3.302438 2.528843 22 O 4.644204 4.350322 3.603441 3.188948 5.530362 23 O 3.188948 3.603437 4.350318 4.644201 3.050745 6 7 8 9 10 6 H 0.000000 7 H 2.631178 0.000000 8 H 4.332434 2.470494 0.000000 9 C 3.852204 3.290010 2.204168 0.000000 10 H 4.116500 3.299934 2.516276 1.119422 0.000000 11 H 4.899468 4.234877 2.542882 1.119293 1.807097 12 C 3.290010 3.852204 3.493544 1.526050 2.183006 13 H 4.234877 4.899468 4.192034 2.184877 2.928461 14 H 3.299934 4.116501 4.172751 2.183006 2.301635 15 C 4.221339 3.436419 2.821172 3.840811 4.685232 16 C 3.869100 3.300819 2.192009 2.468479 3.449090 17 C 3.300819 3.869099 3.501392 2.908017 3.931976 18 C 3.436417 4.221336 4.353889 4.270594 5.216253 19 O 4.009284 4.009282 4.042042 4.661850 5.546743 20 H 4.923623 4.242929 2.528844 2.724513 3.738099 21 H 4.242929 4.923623 4.220332 3.322934 4.408121 22 O 5.088442 3.776583 3.050745 4.619295 5.327787 23 O 3.776578 5.088436 5.530360 5.299333 6.209540 11 12 13 14 15 11 H 0.000000 12 C 2.184877 0.000000 13 H 2.307180 1.119293 0.000000 14 H 2.928461 1.119422 1.807097 0.000000 15 C 4.137565 4.270594 4.731809 5.216254 0.000000 16 C 2.702174 2.908016 3.297656 3.931976 1.511741 17 C 3.297658 2.468479 2.702174 3.449091 2.413072 18 C 4.731810 3.840811 4.137566 4.685232 2.284422 19 O 5.075726 4.661851 5.075727 5.546743 1.397954 20 H 2.474671 3.322931 3.405183 4.408119 2.158485 21 H 3.405187 2.724515 2.474673 3.738100 3.174330 22 O 4.842911 5.299334 5.800981 6.209542 1.219778 23 O 5.800983 4.619295 4.842913 5.327787 3.403655 16 17 18 19 20 16 C 0.000000 17 C 1.548556 0.000000 18 C 2.413072 1.511741 0.000000 19 O 2.400507 2.400507 1.397954 0.000000 20 H 1.120284 2.219754 3.174332 3.135688 0.000000 21 H 2.219754 1.120284 2.158485 3.135687 2.371417 22 O 2.507647 3.623923 3.403655 2.220560 2.890599 23 O 3.623923 2.507647 1.219778 2.220560 4.340171 21 22 23 21 H 0.000000 22 O 4.340170 0.000000 23 O 2.890600 4.419938 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): 1.3082408 0.8897746 0.6634878 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 473.6999893018 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000481 0.000000 0.000135 Rot= 1.000000 0.000000 -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) = -0.160025860639 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=5.75D-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 0.000152357 -0.000011904 0.000259174 2 6 0.000716141 0.000017564 0.000270446 3 6 0.000716144 -0.000017585 0.000270441 4 6 0.000152365 0.000011900 0.000259163 5 1 0.000012451 -0.000002311 0.000022350 6 1 0.000100015 -0.000014584 -0.000001079 7 1 0.000100016 0.000014582 -0.000001080 8 1 0.000012452 0.000002311 0.000022348 9 6 -0.000059024 -0.000012895 -0.000219184 10 1 -0.000003211 0.000003771 -0.000054874 11 1 -0.000037619 0.000004199 -0.000003473 12 6 -0.000059031 0.000012908 -0.000219185 13 1 -0.000037622 -0.000004200 -0.000003471 14 1 -0.000003212 -0.000003770 -0.000054877 15 6 -0.000220907 0.000009425 -0.000009911 16 6 -0.000024382 0.000004837 0.000464085 17 6 -0.000024383 -0.000004838 0.000464083 18 6 -0.000220909 -0.000009421 -0.000009925 19 8 -0.000446751 0.000000002 -0.000840281 20 1 0.000003609 0.000006776 0.000035158 21 1 0.000003610 -0.000006776 0.000035158 22 8 -0.000416059 0.000041156 -0.000342526 23 8 -0.000416050 -0.000041146 -0.000342539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840281 RMS 0.000225550 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 = 0.018354213 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93417 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153933 1.289600 0.095363 2 6 0 1.034425 0.671990 1.460337 3 6 0 1.034422 -0.671985 1.460341 4 6 0 1.153929 -1.289603 0.095369 5 1 0 1.143940 2.407067 0.133443 6 1 0 0.960892 1.315483 2.341624 7 1 0 0.960887 -1.315474 2.341631 8 1 0 1.143930 -2.407069 0.133455 9 6 0 2.451148 -0.763107 -0.537126 10 1 0 3.323358 -1.150968 0.047501 11 1 0 2.542466 -1.153641 -1.582094 12 6 0 2.451150 0.763096 -0.537131 13 1 0 2.542469 1.153623 -1.582100 14 1 0 3.323362 1.150958 0.047495 15 6 0 -1.360690 -1.142388 -0.219341 16 6 0 -0.003415 -0.774304 -0.773288 17 6 0 -0.003412 0.774301 -0.773290 18 6 0 -1.360686 1.142391 -0.219343 19 8 0 -2.114171 0.000003 0.066498 20 1 0 0.090785 -1.183917 -1.812261 21 1 0 0.090787 1.183910 -1.812266 22 8 0 -1.908195 -2.209647 0.002218 23 8 0 -1.908187 2.209652 0.002215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502957 0.000000 3 C 2.392753 1.343975 0.000000 4 C 2.579203 2.392753 1.502957 0.000000 5 H 1.118160 2.187037 3.354581 3.696879 0.000000 6 H 2.254690 1.093690 2.175339 3.445199 2.470045 7 H 3.445199 2.175339 1.093690 2.254690 4.332079 8 H 3.696879 3.354581 2.187037 1.118160 4.814136 9 C 2.509265 2.838391 2.450569 1.536238 3.494060 10 H 3.265742 3.249384 2.732172 2.174381 4.173352 11 H 3.272813 3.855321 3.429664 2.181835 4.192563 12 C 1.536238 2.450569 2.838392 2.509265 2.204793 13 H 2.181835 3.429664 3.855321 3.272813 2.543638 14 H 2.174381 2.732173 3.249385 3.265742 2.516959 15 C 3.512398 3.442363 2.962967 2.538508 4.358469 16 C 2.520656 2.856214 2.465090 1.536080 3.501386 17 C 1.536080 2.465090 2.856213 2.520656 2.191918 18 C 2.538508 2.962965 3.442360 3.512396 2.827899 19 O 3.513460 3.508277 3.508276 3.513458 4.051385 20 H 3.299636 3.878756 3.444190 2.186434 4.217827 21 H 2.186435 3.444190 3.878756 3.299637 2.528048 22 O 4.650810 4.369090 3.626226 3.198712 5.535954 23 O 3.198711 3.626223 4.369086 4.650808 3.061318 6 7 8 9 10 6 H 0.000000 7 H 2.630957 0.000000 8 H 4.332079 2.470045 0.000000 9 C 3.850792 3.288348 2.204793 0.000000 10 H 4.114320 3.297175 2.516959 1.119365 0.000000 11 H 4.898317 4.233580 2.543638 1.119291 1.807037 12 C 3.288348 3.850793 3.494060 1.526202 2.183159 13 H 4.233580 4.898317 4.192562 2.184986 2.928572 14 H 3.297175 4.114321 4.173352 2.183159 2.301926 15 C 4.241393 3.460961 2.827898 3.843820 4.691651 16 C 3.872954 3.305368 2.191918 2.465922 3.447171 17 C 3.305368 3.872953 3.501386 2.905901 3.930364 18 C 3.460960 4.241390 4.358468 4.273404 5.222162 19 O 4.045083 4.045082 4.051383 4.667851 5.558040 20 H 4.925327 4.246081 2.528048 2.715578 3.729521 21 H 4.246080 4.925327 4.217828 3.314839 4.399989 22 O 5.111851 3.808415 3.061318 4.624634 5.337789 23 O 3.808411 5.111846 5.535952 5.303959 6.218109 11 12 13 14 15 11 H 0.000000 12 C 2.184986 0.000000 13 H 2.307264 1.119291 0.000000 14 H 2.928571 1.119365 1.807037 0.000000 15 C 4.134229 4.273404 4.728999 5.222163 0.000000 16 C 2.698068 2.905900 3.294329 3.930364 1.511469 17 C 3.294331 2.465923 2.698068 3.447171 2.413040 18 C 4.729000 3.843820 4.134230 4.691651 2.284779 19 O 5.072771 4.667851 5.072771 5.558041 1.398032 20 H 2.462647 3.314836 3.395265 4.399987 2.155435 21 H 3.395269 2.715579 2.462649 3.729522 3.171097 22 O 4.840824 5.303959 5.799143 6.218111 1.219792 23 O 5.799145 4.624634 4.840825 5.337789 3.403676 16 17 18 19 20 16 C 0.000000 17 C 1.548605 0.000000 18 C 2.413040 1.511470 0.000000 19 O 2.400017 2.400017 1.398032 0.000000 20 H 1.120769 2.218773 3.171098 3.129414 0.000000 21 H 2.218773 1.120769 2.155435 3.129413 2.367827 22 O 2.507949 3.624025 3.403676 2.220160 2.887971 23 O 3.624025 2.507949 1.219792 2.220160 4.336418 21 22 23 21 H 0.000000 22 O 4.336417 0.000000 23 O 2.887972 4.419299 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): 1.3078300 0.8855278 0.6612901 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 473.4114943667 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000471 0.000000 0.000132 Rot= 1.000000 0.000000 -0.000173 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) = -0.160130983658 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.72D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.03D-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 0.000089637 -0.000014333 0.000145117 2 6 0.000375988 0.000017671 0.000132376 3 6 0.000375991 -0.000017684 0.000132372 4 6 0.000089639 0.000014330 0.000145110 5 1 0.000006983 -0.000002475 0.000012022 6 1 0.000052962 -0.000013842 -0.000014072 7 1 0.000052963 0.000013841 -0.000014073 8 1 0.000006983 0.000002475 0.000012020 9 6 -0.000037199 -0.000011751 -0.000109888 10 1 -0.000011042 0.000004378 -0.000034059 11 1 -0.000020932 0.000004591 0.000008625 12 6 -0.000037199 0.000011757 -0.000109884 13 1 -0.000020934 -0.000004591 0.000008626 14 1 -0.000011043 -0.000004377 -0.000034059 15 6 -0.000132536 0.000000380 0.000005592 16 6 -0.000024582 0.000004011 0.000253269 17 6 -0.000024582 -0.000004010 0.000253271 18 6 -0.000132537 -0.000000378 0.000005585 19 8 -0.000167052 0.000000002 -0.000397293 20 1 0.000000256 0.000003402 0.000019480 21 1 0.000000256 -0.000003402 0.000019481 22 8 -0.000216010 0.000039694 -0.000219803 23 8 -0.000216010 -0.000039689 -0.000219816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397293 RMS 0.000117893 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 = 0.000000025 at pt 81 Maximum DWI gradient std dev = 0.032123582 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19292 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156854 1.289677 0.100566 2 6 0 1.049743 0.671966 1.466265 3 6 0 1.049740 -0.671962 1.466268 4 6 0 1.156849 -1.289680 0.100571 5 1 0 1.146989 2.407103 0.139030 6 1 0 0.985739 1.315374 2.348368 7 1 0 0.985733 -1.315367 2.348374 8 1 0 1.146980 -2.407106 0.139041 9 6 0 2.449895 -0.763180 -0.541906 10 1 0 3.326480 -1.151110 0.035985 11 1 0 2.533214 -1.153684 -1.587550 12 6 0 2.449897 0.763169 -0.541910 13 1 0 2.533217 1.153668 -1.587556 14 1 0 3.326484 1.151099 0.035978 15 6 0 -1.364434 -1.142564 -0.219328 16 6 0 -0.003529 -0.774324 -0.763495 17 6 0 -0.003526 0.774321 -0.763498 18 6 0 -1.364430 1.142568 -0.219331 19 8 0 -2.121144 0.000003 0.057422 20 1 0 0.092083 -1.182139 -1.803567 21 1 0 0.092085 1.182132 -1.803572 22 8 0 -1.916010 -2.209358 -0.005619 23 8 0 -1.916002 2.209364 -0.005624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502723 0.000000 3 C 2.392623 1.343928 0.000000 4 C 2.579357 2.392623 1.502723 0.000000 5 H 1.118132 2.186713 3.354350 3.696997 0.000000 6 H 2.254453 1.093699 2.175248 3.445022 2.469625 7 H 3.445022 2.175248 1.093699 2.254453 4.331742 8 H 3.696997 3.354350 2.186713 1.118132 4.814210 9 C 2.509770 2.837750 2.449800 1.536863 3.494558 10 H 3.266326 3.248513 2.731087 2.175011 4.173928 11 H 3.273242 3.854798 3.429075 2.182345 4.193078 12 C 1.536863 2.449800 2.837750 2.509770 2.205395 13 H 2.182345 3.429075 3.854798 3.273242 2.544372 14 H 2.175010 2.731088 3.248514 3.266327 2.517611 15 C 3.517815 3.458612 2.981767 2.545751 4.363005 16 C 2.520553 2.858840 2.468137 1.535800 3.501389 17 C 1.535800 2.468136 2.858840 2.520553 2.191854 18 C 2.545751 2.981766 3.458610 3.517814 2.834555 19 O 3.522839 3.534246 3.534246 3.522838 4.059740 20 H 3.296868 3.878998 3.445172 2.184270 4.215350 21 H 2.184270 3.445172 3.878998 3.296868 2.527267 22 O 4.658005 4.389095 3.650439 3.209290 5.542076 23 O 3.209290 3.650437 4.389092 4.658004 3.072774 6 7 8 9 10 6 H 0.000000 7 H 2.630741 0.000000 8 H 4.331742 2.469625 0.000000 9 C 3.849393 3.286700 2.205395 0.000000 10 H 4.112144 3.294423 2.517611 1.119307 0.000000 11 H 4.897181 4.232297 2.544372 1.119288 1.806970 12 C 3.286700 3.849393 3.494558 1.526349 2.183305 13 H 4.232297 4.897181 4.193078 2.185093 2.928677 14 H 3.294423 4.112145 4.173929 2.183305 2.302208 15 C 4.261202 3.485146 2.834554 3.846699 4.697865 16 C 3.876749 3.309849 2.191854 2.463435 3.445300 17 C 3.309849 3.876749 3.501389 2.903840 3.928791 18 C 3.485145 4.261199 4.363004 4.276097 5.227885 19 O 4.078156 4.078155 4.059739 4.672905 5.567956 20 H 4.926943 4.249115 2.527267 2.706768 3.721054 21 H 4.249115 4.926943 4.215351 3.306857 4.391958 22 O 5.136647 3.841955 3.072774 4.630351 5.348394 23 O 3.841952 5.136643 5.542074 5.308923 6.227209 11 12 13 14 15 11 H 0.000000 12 C 2.185093 0.000000 13 H 2.307352 1.119288 0.000000 14 H 2.928676 1.119307 1.806970 0.000000 15 C 4.130837 4.276097 4.726142 5.227885 0.000000 16 C 2.694076 2.903839 3.291095 3.928790 1.511219 17 C 3.291096 2.463435 2.694076 3.445300 2.413015 18 C 4.726143 3.846699 4.130838 4.697865 2.285132 19 O 5.069515 4.672905 5.069514 5.567956 1.398092 20 H 2.450836 3.306856 3.385527 4.391956 2.152399 21 H 3.385530 2.706769 2.450837 3.721054 3.167885 22 O 4.838651 5.308924 5.797248 6.227210 1.219818 23 O 5.797250 4.630352 4.838652 5.348393 3.403722 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413015 1.511219 0.000000 19 O 2.399538 2.399538 1.398092 0.000000 20 H 1.121251 2.217797 3.167886 3.123958 0.000000 21 H 2.217797 1.121251 2.152399 3.123958 2.364272 22 O 2.508243 3.624130 3.403722 2.219760 2.884481 23 O 3.624130 2.508243 1.219818 2.219760 4.332124 21 22 23 21 H 0.000000 22 O 4.332123 0.000000 23 O 2.884482 4.418723 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): 1.3074247 0.8813030 0.6590882 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 473.1270432738 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000465 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000173 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) = -0.160170362200 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.61D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.00D-08 Max=9.95D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.03D-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 0.000026505 -0.000016589 0.000031830 2 6 0.000042174 0.000018057 -0.000000393 3 6 0.000042178 -0.000018066 -0.000000395 4 6 0.000026504 0.000016590 0.000031824 5 1 0.000001391 -0.000002587 0.000001772 6 1 0.000007177 -0.000013503 -0.000026889 7 1 0.000007178 0.000013502 -0.000026891 8 1 0.000001391 0.000002586 0.000001771 9 6 -0.000011830 -0.000010063 -0.000003239 10 1 -0.000017218 0.000004651 -0.000012645 11 1 -0.000003897 0.000004647 0.000019016 12 6 -0.000011834 0.000010065 -0.000003237 13 1 -0.000003899 -0.000004648 0.000019015 14 1 -0.000017216 -0.000004648 -0.000012647 15 6 -0.000051350 -0.000030985 0.000013855 16 6 -0.000020648 0.000000717 0.000041267 17 6 -0.000020647 -0.000000717 0.000041265 18 6 -0.000051360 0.000030993 0.000013849 19 8 0.000044064 0.000000000 -0.000039003 20 1 -0.000002308 0.000000159 0.000003575 21 1 -0.000002309 -0.000000159 0.000003575 22 8 0.000007972 0.000056425 -0.000048633 23 8 0.000007981 -0.000056426 -0.000048640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056426 RMS 0.000023759 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 = 0.000000018 at pt 227 Maximum DWI gradient std dev = 0.124856214 at pt 821 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 6.45057 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000296 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 1.398039 1.361207 0.298849 2 6 0 0.929154 0.703386 1.421579 3 6 0 0.929150 -0.703377 1.421583 4 6 0 1.398029 -1.361207 0.298856 5 1 0 1.238593 2.445539 0.181755 6 1 0 0.419546 1.251690 2.228747 7 1 0 0.419540 -1.251673 2.228755 8 1 0 1.238577 -2.445540 0.181771 9 6 0 2.483132 -0.761425 -0.527148 10 1 0 3.460668 -1.128275 -0.103881 11 1 0 2.430309 -1.145007 -1.580463 12 6 0 2.483141 0.761411 -0.527150 13 1 0 2.430331 1.144993 -1.580466 14 1 0 3.460678 1.128251 -0.103876 15 6 0 -1.386177 -1.139604 -0.254374 16 6 0 -0.207414 -0.697843 -1.049826 17 6 0 -0.207411 0.697841 -1.049827 18 6 0 -1.386174 1.139606 -0.254375 19 8 0 -2.073713 0.000002 0.208512 20 1 0 0.239169 -1.355168 -1.800300 21 1 0 0.239161 1.355165 -1.800305 22 8 0 -1.867198 -2.219813 0.046639 23 8 0 -1.867192 2.219817 0.046636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383150 0.000000 3 C 2.396433 1.406762 0.000000 4 C 2.722414 2.396433 1.383150 0.000000 5 H 1.102230 2.160559 3.398323 3.811883 0.000000 6 H 2.166552 1.100845 2.175660 3.392512 2.507247 7 H 3.392512 2.175659 1.100844 2.166552 4.304699 8 H 3.811884 3.398322 2.160558 1.102230 4.891079 9 C 2.522948 2.891030 2.493147 1.489789 3.512270 10 H 3.257937 3.477150 2.985994 2.114459 4.217981 11 H 3.298258 3.831746 3.385379 2.155037 4.173443 12 C 1.489791 2.493148 2.891029 2.522947 2.210822 13 H 2.155041 3.385383 3.831750 3.298263 2.493408 14 H 2.114459 2.985990 3.477142 3.257932 2.598942 15 C 3.783116 3.400910 2.891343 2.847275 4.464625 16 C 2.938723 3.059914 2.720233 2.199191 3.672681 17 C 2.199193 2.720231 3.059910 2.938718 2.581118 18 C 2.847280 2.891341 3.400904 3.783109 2.963962 19 O 3.730161 3.314135 3.314132 3.730154 4.117371 20 H 3.623272 3.885129 3.358785 2.397801 4.401451 21 H 2.397808 3.358786 3.885130 3.623276 2.473124 22 O 4.852740 4.272602 3.465488 3.385634 5.606220 23 O 3.385639 3.465484 4.272595 4.852732 3.116906 6 7 8 9 10 6 H 0.000000 7 H 2.503363 0.000000 8 H 4.304698 2.507246 0.000000 9 C 3.988230 3.477608 2.210820 0.000000 10 H 4.511520 3.834694 2.598937 1.126638 0.000000 11 H 4.929240 4.308678 2.493407 1.122228 1.800615 12 C 3.477609 3.988229 3.512270 1.522836 2.169247 13 H 4.308682 4.929245 4.173450 2.178692 2.899939 14 H 3.834690 4.511510 4.217975 2.169247 2.256526 15 C 3.891634 3.072313 2.963954 3.897303 4.849194 16 C 3.865592 3.383621 2.581116 2.741582 3.812468 17 C 3.383618 3.865588 3.672677 3.105104 4.205273 18 C 3.072309 3.891626 4.464617 4.319705 5.353299 19 O 3.444476 3.444472 4.117360 4.678226 5.656852 20 H 4.802235 4.034418 2.473122 2.647417 3.647928 21 H 4.034415 4.802235 4.401456 3.337108 4.407204 22 O 4.694904 3.305767 3.116897 4.624013 5.440613 23 O 3.305760 4.694894 5.606212 5.304936 6.294320 11 12 13 14 15 11 H 0.000000 12 C 2.178690 0.000000 13 H 2.290001 1.122229 0.000000 14 H 2.899944 1.126638 1.800615 0.000000 15 C 4.040310 4.319709 4.641512 5.353300 0.000000 16 C 2.727474 3.105108 3.261185 4.205276 1.489086 17 C 3.261171 2.741587 2.727491 3.812474 2.323454 18 C 4.641499 3.897311 4.040329 4.849202 2.279210 19 O 4.979728 4.678233 4.979745 5.656856 1.409139 20 H 2.212146 3.337098 3.331715 4.407193 2.253464 21 H 3.331715 2.647435 2.212178 3.647950 3.354921 22 O 4.719241 5.304939 5.695450 6.294319 1.220181 23 O 5.695437 4.624021 4.719259 5.440622 3.407006 16 17 18 19 20 16 C 0.000000 17 C 1.395685 0.000000 18 C 2.323454 1.489087 0.000000 19 O 2.356581 2.356582 1.409139 0.000000 20 H 1.093034 2.231029 3.354924 3.349811 0.000000 21 H 2.231029 1.093031 2.253458 3.349805 2.710333 22 O 2.504697 3.531265 3.407006 2.235269 2.931821 23 O 3.531265 2.504698 1.220181 2.235270 4.541855 21 22 23 21 H 0.000000 22 O 4.541851 0.000000 23 O 2.931814 4.439630 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): 1.2556663 0.8559494 0.6498460 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 468.4183979612 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= -0.005953 0.000000 -0.004591 Rot= 0.999999 0.000000 0.001512 0.000000 Ang= 0.17 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) = -0.522430983401E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.71D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.31D-08 Max=7.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.28D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=4.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006269945 0.002245305 0.005899316 2 6 0.000291232 0.001939777 -0.000944413 3 6 0.000291093 -0.001939427 -0.000944182 4 6 0.006269351 -0.002246209 0.005900614 5 1 0.000234539 0.000036318 0.000138442 6 1 -0.000410261 -0.000146415 -0.000277462 7 1 -0.000410332 0.000146317 -0.000277390 8 1 0.000234450 -0.000036514 0.000138359 9 6 -0.000179276 -0.000006689 0.000148710 10 1 0.000111827 0.000073296 -0.000227959 11 1 -0.000210066 -0.000026234 0.000049430 12 6 -0.000180324 0.000007660 0.000149746 13 1 -0.000210460 0.000026018 0.000049855 14 1 0.000111710 -0.000073374 -0.000228035 15 6 -0.000861916 -0.000028652 0.000136516 16 6 -0.005575812 0.001771135 -0.006385805 17 6 -0.005577913 -0.001771433 -0.006384700 18 6 -0.000861757 0.000028560 0.000136596 19 8 -0.000597586 0.000000271 0.001058955 20 1 0.000390114 0.000031906 0.000819265 21 1 0.000391736 -0.000031254 0.000818382 22 8 0.000239824 -0.000124176 0.000112893 23 8 0.000239883 0.000123815 0.000112869 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385805 RMS 0.002165847 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 = 0.000011787 at pt 1 Maximum DWI gradient std dev = 0.031046114 at pt 22 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 = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411115 1.365607 0.311749 2 6 0 0.929951 0.707645 1.419128 3 6 0 0.929946 -0.707636 1.419133 4 6 0 1.411105 -1.365608 0.311757 5 1 0 1.244867 2.447660 0.185435 6 1 0 0.408472 1.249107 2.223342 7 1 0 0.408466 -1.249090 2.223350 8 1 0 1.244850 -2.447661 0.185450 9 6 0 2.482892 -0.761391 -0.526849 10 1 0 3.464060 -1.126739 -0.109609 11 1 0 2.425054 -1.145480 -1.579563 12 6 0 2.482900 0.761378 -0.526851 13 1 0 2.425071 1.145465 -1.579566 14 1 0 3.464069 1.126716 -0.109606 15 6 0 -1.387976 -1.139531 -0.254353 16 6 0 -0.219590 -0.692781 -1.062684 17 6 0 -0.219588 0.692779 -1.062685 18 6 0 -1.387973 1.139533 -0.254354 19 8 0 -2.074647 0.000002 0.210280 20 1 0 0.252310 -1.360573 -1.787173 21 1 0 0.252314 1.360569 -1.787176 22 8 0 -1.866880 -2.220119 0.046908 23 8 0 -1.866874 2.220123 0.046905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375035 0.000000 3 C 2.399200 1.415281 0.000000 4 C 2.731216 2.399200 1.375035 0.000000 5 H 1.102013 2.156113 3.402511 3.818980 0.000000 6 H 2.161724 1.100854 2.178883 3.390600 2.507818 7 H 3.390600 2.178883 1.100854 2.161724 4.303328 8 H 3.818980 3.402511 2.156113 1.102013 4.895321 9 C 2.525089 2.890765 2.490256 1.488981 3.512558 10 H 3.256366 3.481912 2.989052 2.109320 4.217606 11 H 3.303134 3.829041 3.379235 2.157230 4.173573 12 C 1.488981 2.490255 2.890764 2.525089 2.209892 13 H 2.157230 3.379236 3.829043 3.303138 2.490747 14 H 2.109320 2.989047 3.481906 3.256361 2.599385 15 C 3.798829 3.403731 2.891341 2.864690 4.471378 16 C 2.963988 3.072788 2.735154 2.236280 3.683043 17 C 2.236282 2.735152 3.072785 2.963985 2.604234 18 C 2.864695 2.891339 3.403725 3.798822 2.972618 19 O 3.745091 3.315069 3.315065 3.745084 4.124418 20 H 3.630476 3.875189 3.341543 2.397569 4.402157 21 H 2.397567 3.341539 3.875186 3.630476 2.461325 22 O 4.865473 4.275167 3.463069 3.397869 5.611624 23 O 3.397874 3.463064 4.275159 4.865466 3.123123 6 7 8 9 10 6 H 0.000000 7 H 2.498198 0.000000 8 H 4.303327 2.507817 0.000000 9 C 3.988593 3.479179 2.209892 0.000000 10 H 4.519283 3.846339 2.599382 1.127057 0.000000 11 H 4.925722 4.305754 2.490749 1.122086 1.800180 12 C 3.479179 3.988591 3.512559 1.522769 2.168352 13 H 4.305754 4.925724 4.173579 2.178912 2.898824 14 H 3.846335 4.519275 4.217601 2.168352 2.253455 15 C 3.882241 3.062388 2.972609 3.898828 4.854211 16 C 3.868250 3.391453 2.604232 2.755945 3.829614 17 C 3.391450 3.868247 3.683040 3.115305 4.217613 18 C 3.062385 3.882233 4.471370 4.321037 5.357160 19 O 3.431991 3.431987 4.124407 4.679128 5.661197 20 H 4.787384 4.015110 2.461329 2.631146 3.631010 21 H 4.015104 4.787381 4.402158 3.326652 4.395024 22 O 4.685043 3.294996 3.123113 4.623591 5.444161 23 O 3.294989 4.685032 5.611615 5.304628 6.296415 11 12 13 14 15 11 H 0.000000 12 C 2.178912 0.000000 13 H 2.290945 1.122086 0.000000 14 H 2.898828 1.127057 1.800181 0.000000 15 C 4.036758 4.321040 4.638613 5.357161 0.000000 16 C 2.732442 3.115308 3.261985 4.217614 1.489333 17 C 3.261976 2.755950 2.732455 3.829620 2.318597 18 C 4.638603 3.898835 4.036772 4.854218 2.279064 19 O 4.976242 4.679133 4.976254 5.661200 1.409233 20 H 2.193212 3.326652 3.323284 4.395023 2.255867 21 H 3.323279 2.631152 2.193227 3.631019 3.360148 22 O 4.713911 5.304631 5.691521 6.296413 1.219745 23 O 5.691513 4.623599 4.713925 5.444170 3.406960 16 17 18 19 20 16 C 0.000000 17 C 1.385561 0.000000 18 C 2.318597 1.489333 0.000000 19 O 2.354066 2.354066 1.409233 0.000000 20 H 1.092483 2.227964 3.360148 3.354954 0.000000 21 H 2.227965 1.092484 2.255868 3.354954 2.721141 22 O 2.505498 3.525584 3.406960 2.235799 2.931491 23 O 3.525584 2.505498 1.219745 2.235799 4.547105 21 22 23 21 H 0.000000 22 O 4.547105 0.000000 23 O 2.931491 4.440242 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): 1.2530527 0.8534723 0.6485596 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 468.1599804516 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000128 0.000000 0.000119 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) = -0.540864482734E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.22D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010120387 0.003587553 0.009268319 2 6 0.000374914 0.002570626 -0.001321969 3 6 0.000374922 -0.002570694 -0.001321949 4 6 0.010120475 -0.003587630 0.009268347 5 1 0.000491727 0.000150638 0.000303939 6 1 -0.000671317 -0.000197039 -0.000392156 7 1 -0.000671318 0.000197047 -0.000392152 8 1 0.000491729 -0.000150633 0.000303935 9 6 -0.000042280 -0.000009409 0.000352758 10 1 0.000230838 0.000117776 -0.000418939 11 1 -0.000374293 -0.000030626 0.000081046 12 6 -0.000042441 0.000009404 0.000352661 13 1 -0.000374341 0.000030618 0.000081042 14 1 0.000230822 -0.000117747 -0.000418980 15 6 -0.001591565 0.000073741 -0.000108619 16 6 -0.009028363 0.002641235 -0.010078142 17 6 -0.009028247 -0.002641105 -0.010078260 18 6 -0.001591527 -0.000073667 -0.000108714 19 8 -0.000985750 0.000000050 0.001962406 20 1 0.000615445 -0.000104216 0.001018302 21 1 0.000615418 0.000104080 0.001018471 22 8 0.000367396 -0.000315790 0.000314304 23 8 0.000367368 0.000315789 0.000314353 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120475 RMS 0.003438854 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 = 0.000012862 at pt 19 Maximum DWI gradient std dev = 0.023148324 at pt 25 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 = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424569 1.370235 0.324284 2 6 0 0.930503 0.711173 1.417218 3 6 0 0.930499 -0.711164 1.417223 4 6 0 1.424559 -1.370237 0.324291 5 1 0 1.253710 2.450570 0.191057 6 1 0 0.397497 1.246573 2.217942 7 1 0 0.397491 -1.246556 2.217951 8 1 0 1.253693 -2.450571 0.191073 9 6 0 2.483036 -0.761385 -0.526323 10 1 0 3.468402 -1.125036 -0.116613 11 1 0 2.418866 -1.145815 -1.578462 12 6 0 2.483043 0.761371 -0.526324 13 1 0 2.418883 1.145800 -1.578465 14 1 0 3.468411 1.125013 -0.116610 15 6 0 -1.390286 -1.139384 -0.254748 16 6 0 -0.231845 -0.688781 -1.075891 17 6 0 -0.231843 0.688780 -1.075892 18 6 0 -1.390283 1.139386 -0.254749 19 8 0 -2.075634 0.000002 0.212393 20 1 0 0.263405 -1.365479 -1.775368 21 1 0 0.263409 1.365474 -1.775371 22 8 0 -1.866524 -2.220490 0.047304 23 8 0 -1.866518 2.220494 0.047301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368565 0.000000 3 C 2.402258 1.422337 0.000000 4 C 2.740472 2.402259 1.368565 0.000000 5 H 1.101846 2.152541 3.406539 3.826944 0.000000 6 H 2.157802 1.100867 2.181279 3.389463 2.508181 7 H 3.389463 2.181279 1.100867 2.157802 4.302342 8 H 3.826944 3.406539 2.152541 1.101846 4.901140 9 C 2.527387 2.890698 2.488023 1.488159 3.513193 10 H 3.255460 3.487869 2.994143 2.105188 4.217164 11 H 3.307504 3.825929 3.373172 2.158584 4.174060 12 C 1.488159 2.488023 2.890697 2.527387 2.208911 13 H 2.158584 3.373172 3.825931 3.307507 2.488224 14 H 2.105187 2.994139 3.487863 3.255456 2.599358 15 C 3.815347 3.406771 2.892213 2.883042 4.480761 16 C 2.990609 3.086506 2.750847 2.273448 3.696966 17 C 2.273450 2.750845 3.086503 2.990607 2.629816 18 C 2.883047 2.892211 3.406765 3.815340 2.984735 19 O 3.760515 3.315754 3.315751 3.760508 4.134037 20 H 3.638815 3.866537 3.326527 2.399348 4.405651 21 H 2.399346 3.326522 3.866534 3.638814 2.454581 22 O 4.878660 4.277228 3.460936 3.410408 5.619192 23 O 3.410412 3.460932 4.277220 4.878653 3.132000 6 7 8 9 10 6 H 0.000000 7 H 2.493129 0.000000 8 H 4.302342 2.508180 0.000000 9 C 3.989029 3.480794 2.208911 0.000000 10 H 4.528259 3.859462 2.599355 1.127409 0.000000 11 H 4.921600 4.302192 2.488226 1.122008 1.799711 12 C 3.480793 3.989028 3.513193 1.522755 2.167331 13 H 4.302193 4.921602 4.174064 2.179099 2.897446 14 H 3.859459 4.528252 4.217160 2.167331 2.250048 15 C 3.873390 3.053174 2.984726 3.901186 4.860672 16 C 3.871822 3.399495 2.629814 2.770898 3.847383 17 C 3.399492 3.871819 3.696963 3.126591 4.231070 18 C 3.053170 3.873383 4.480753 4.323109 5.362229 19 O 3.419436 3.419432 4.134027 4.680478 5.666594 20 H 4.773607 3.997339 2.454585 2.617595 3.616806 21 H 3.997332 4.773604 4.405651 3.318191 4.384757 22 O 4.675253 3.284208 3.131990 4.623495 5.448699 23 O 3.284201 4.675242 5.619184 5.304645 6.299270 11 12 13 14 15 11 H 0.000000 12 C 2.179099 0.000000 13 H 2.291616 1.122008 0.000000 14 H 2.897450 1.127409 1.799711 0.000000 15 C 4.032605 4.323112 4.635090 5.362230 0.000000 16 C 2.736372 3.126593 3.262611 4.231071 1.489733 17 C 3.262603 2.770903 2.736384 3.847389 2.314832 18 C 4.635081 3.901192 4.032618 4.860678 2.278769 19 O 4.971980 4.680483 4.971992 5.666597 1.409298 20 H 2.175555 3.318192 3.315325 4.384757 2.257897 21 H 3.315320 2.617601 2.175569 3.616815 3.364716 22 O 4.707719 5.304647 5.686805 6.299269 1.219356 23 O 5.686797 4.623502 4.707732 5.448708 3.406876 16 17 18 19 20 16 C 0.000000 17 C 1.377561 0.000000 18 C 2.314832 1.489733 0.000000 19 O 2.352372 2.352372 1.409298 0.000000 20 H 1.091999 2.225874 3.364716 3.359588 0.000000 21 H 2.225874 1.091999 2.257898 3.359589 2.730953 22 O 2.505967 3.521022 3.406876 2.236418 2.930832 23 O 3.521022 2.505967 1.219356 2.236418 4.551691 21 22 23 21 H 0.000000 22 O 4.551691 0.000000 23 O 2.930832 4.440983 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): 1.2501004 0.8507151 0.6471381 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 467.8560163614 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.565014405372E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.96D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.36D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011925948 0.004200674 0.010488936 2 6 0.000262851 0.002438137 -0.001190491 3 6 0.000262860 -0.002438199 -0.001190473 4 6 0.011926018 -0.004200729 0.010488968 5 1 0.000771397 0.000249481 0.000504190 6 1 -0.000767031 -0.000207066 -0.000432605 7 1 -0.000767028 0.000207065 -0.000432604 8 1 0.000771397 -0.000249484 0.000504185 9 6 0.000347939 -0.000027514 0.000608460 10 1 0.000338282 0.000140769 -0.000579517 11 1 -0.000498195 -0.000018779 0.000107717 12 6 0.000347803 0.000027523 0.000608346 13 1 -0.000498233 0.000018769 0.000107702 14 1 0.000338274 -0.000140751 -0.000579550 15 6 -0.002296232 0.000169222 -0.000575479 16 6 -0.010515679 0.002391409 -0.011789242 17 6 -0.010515653 -0.002391414 -0.011789220 18 6 -0.002296214 -0.000169169 -0.000575539 19 8 -0.001178712 0.000000049 0.002694569 20 1 0.000570139 -0.000146796 0.000967096 21 1 0.000570177 0.000146788 0.000967123 22 8 0.000449956 -0.000464029 0.000543699 23 8 0.000449937 0.000464043 0.000543729 ------------------------------------------------------------------- Cartesian Forces: Max 0.011926018 RMS 0.003983710 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 = 0.000009573 at pt 45 Maximum DWI gradient std dev = 0.014325047 at pt 25 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 = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438283 1.374924 0.336433 2 6 0 0.930815 0.713990 1.415790 3 6 0 0.930811 -0.713981 1.415795 4 6 0 1.438273 -1.374925 0.336441 5 1 0 1.265583 2.454304 0.198979 6 1 0 0.386850 1.244184 2.212632 7 1 0 0.386843 -1.244167 2.212641 8 1 0 1.265566 -2.454305 0.198995 9 6 0 2.483682 -0.761400 -0.525536 10 1 0 3.473762 -1.123302 -0.124987 11 1 0 2.411699 -1.145927 -1.577130 12 6 0 2.483690 0.761386 -0.525537 13 1 0 2.411715 1.145912 -1.577132 14 1 0 3.473772 1.123279 -0.124984 15 6 0 -1.393191 -1.139164 -0.255699 16 6 0 -0.244112 -0.685772 -1.089306 17 6 0 -0.244110 0.685770 -1.089307 18 6 0 -1.393188 1.139166 -0.255700 19 8 0 -2.076646 0.000002 0.214894 20 1 0 0.271809 -1.369806 -1.765627 21 1 0 0.271813 1.369801 -1.765629 22 8 0 -1.866138 -2.220928 0.047863 23 8 0 -1.866132 2.220932 0.047860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363586 0.000000 3 C 2.405425 1.427971 0.000000 4 C 2.749848 2.405425 1.363586 0.000000 5 H 1.101718 2.149742 3.410388 3.835585 0.000000 6 H 2.154699 1.100892 2.182947 3.388999 2.508258 7 H 3.388999 2.182947 1.100892 2.154699 4.301826 8 H 3.835585 3.410388 2.149742 1.101718 4.908610 9 C 2.529768 2.890833 2.486447 1.487379 3.514177 10 H 3.255336 3.495170 3.001358 2.102248 4.216667 11 H 3.311186 3.822287 3.367076 2.159109 4.174903 12 C 1.487379 2.486447 2.890832 2.529768 2.207868 13 H 2.159109 3.367077 3.822289 3.311189 2.485977 14 H 2.102248 3.001355 3.495164 3.255333 2.598592 15 C 3.832558 3.410140 2.894073 2.902310 4.493197 16 C 3.018220 3.100854 2.767087 2.310435 3.714692 17 C 2.310436 2.767085 3.100851 3.018217 2.658302 18 C 2.902315 2.894071 3.410135 3.832552 3.000897 19 O 3.776229 3.316135 3.316132 3.776222 4.146606 20 H 3.648679 3.859781 3.314488 2.404029 4.412605 21 H 2.404027 3.314483 3.859777 3.648678 2.454264 22 O 4.892098 4.278775 3.459053 3.423176 5.629237 23 O 3.423180 3.459049 4.278767 4.892091 3.144032 6 7 8 9 10 6 H 0.000000 7 H 2.488352 0.000000 8 H 4.301826 2.508258 0.000000 9 C 3.989566 3.482443 2.207868 0.000000 10 H 4.538556 3.874039 2.598589 1.127684 0.000000 11 H 4.916802 4.297913 2.485979 1.122004 1.799225 12 C 3.482443 3.989565 3.514178 1.522786 2.166272 13 H 4.297913 4.916805 4.174908 2.179191 2.895860 14 H 3.874036 4.538548 4.216663 2.166272 2.246581 15 C 3.865430 3.045037 3.000889 3.904569 4.868734 16 C 3.876293 3.407751 2.658300 2.786470 3.865738 17 C 3.407747 3.876290 3.714690 3.138947 4.245613 18 C 3.045033 3.865423 4.493190 4.326093 5.368710 19 O 3.407016 3.407011 4.146596 4.682367 5.673126 20 H 4.761588 3.981913 2.454268 2.607751 3.606240 21 H 3.981906 4.761585 4.412605 3.312433 4.377185 22 O 4.665746 3.273568 3.144022 4.623845 5.454282 23 O 3.273561 4.665735 5.629229 5.305089 6.303035 11 12 13 14 15 11 H 0.000000 12 C 2.179191 0.000000 13 H 2.291840 1.122004 0.000000 14 H 2.895863 1.127684 1.799225 0.000000 15 C 4.027830 4.326096 4.630882 5.368711 0.000000 16 C 2.739169 3.138949 3.262891 4.245614 1.490251 17 C 3.262883 2.786475 2.739180 3.865744 2.312071 18 C 4.630873 3.904575 4.027842 4.868740 2.278329 19 O 4.966865 4.682372 4.966876 5.673130 1.409350 20 H 2.159811 3.312434 3.308106 4.377185 2.259492 21 H 3.308101 2.607757 2.159823 3.606248 3.368535 22 O 4.700650 5.305091 5.681219 6.303034 1.219033 23 O 5.681212 4.623852 4.700664 5.454291 3.406767 16 17 18 19 20 16 C 0.000000 17 C 1.371542 0.000000 18 C 2.312071 1.490251 0.000000 19 O 2.351469 2.351469 1.409350 0.000000 20 H 1.091552 2.224629 3.368535 3.363641 0.000000 21 H 2.224629 1.091552 2.259492 3.363641 2.739607 22 O 2.506158 3.517531 3.406767 2.237129 2.929841 23 O 3.517531 2.506158 1.219033 2.237129 4.555537 21 22 23 21 H 0.000000 22 O 4.555538 0.000000 23 O 2.929842 4.441860 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): 1.2468666 0.8476693 0.6455820 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 467.5064762722 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.591057724168E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 0.012291457 0.004192821 0.010424585 2 6 0.000099995 0.001967364 -0.000907108 3 6 0.000100006 -0.001967424 -0.000907090 4 6 0.012291512 -0.004192867 0.010424608 5 1 0.001013318 0.000319406 0.000687086 6 1 -0.000751205 -0.000191008 -0.000423417 7 1 -0.000751202 0.000191005 -0.000423417 8 1 0.001013317 -0.000319408 0.000687080 9 6 0.000841782 -0.000043980 0.000844860 10 1 0.000411879 0.000138916 -0.000689557 11 1 -0.000574935 0.000002448 0.000130615 12 6 0.000841671 0.000043994 0.000844738 13 1 -0.000574970 -0.000002459 0.000130598 14 1 0.000411873 -0.000138902 -0.000689590 15 6 -0.002871304 0.000235757 -0.001131182 16 6 -0.010736902 0.001796916 -0.012064319 17 6 -0.010736863 -0.001796922 -0.012064284 18 6 -0.002871290 -0.000235708 -0.001131228 19 8 -0.001200383 0.000000041 0.003198639 20 1 0.000394031 -0.000146411 0.000766553 21 1 0.000394051 0.000146403 0.000766572 22 8 0.000482086 -0.000549839 0.000762617 23 8 0.000482073 0.000549857 0.000762640 ------------------------------------------------------------------- Cartesian Forces: Max 0.012291512 RMS 0.004058295 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 = 0.000006058 at pt 45 Maximum DWI gradient std dev = 0.010469203 at pt 47 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 = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452113 1.379464 0.348203 2 6 0 0.930925 0.716186 1.414732 3 6 0 0.930921 -0.716177 1.414737 4 6 0 1.452103 -1.379466 0.348211 5 1 0 1.280545 2.458746 0.209253 6 1 0 0.376784 1.242018 2.207497 7 1 0 0.376777 -1.242001 2.207506 8 1 0 1.280529 -2.458747 0.209268 9 6 0 2.484902 -0.761427 -0.524485 10 1 0 3.480033 -1.121719 -0.134603 11 1 0 2.403649 -1.145764 -1.575541 12 6 0 2.484910 0.761413 -0.524487 13 1 0 2.403665 1.145749 -1.575544 14 1 0 3.480043 1.121697 -0.134600 15 6 0 -1.396716 -1.138887 -0.257285 16 6 0 -0.256338 -0.683556 -1.102752 17 6 0 -0.256336 0.683555 -1.102753 18 6 0 -1.396712 1.138890 -0.257286 19 8 0 -2.077645 0.000002 0.217769 20 1 0 0.277301 -1.373527 -1.758340 21 1 0 0.277305 1.373522 -1.758342 22 8 0 -1.865737 -2.221417 0.048601 23 8 0 -1.865731 2.221421 0.048599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359802 0.000000 3 C 2.408495 1.432363 0.000000 4 C 2.758930 2.408495 1.359802 0.000000 5 H 1.101631 2.147540 3.414025 3.844556 0.000000 6 H 2.152255 1.100931 2.184048 3.389017 2.508025 7 H 3.389017 2.184048 1.100931 2.152255 4.301783 8 H 3.844556 3.414025 2.147540 1.101631 4.917493 9 C 2.532124 2.891150 2.485455 1.486689 3.515446 10 H 3.255992 3.503753 3.010464 2.100486 4.216126 11 H 3.314060 3.818050 3.360838 2.158906 4.176044 12 C 1.486689 2.485455 2.891149 2.532124 2.206764 13 H 2.158906 3.360839 3.818052 3.314063 2.484121 14 H 2.100486 3.010460 3.503748 3.255988 2.596868 15 C 3.850264 3.413920 2.896935 2.922374 4.508697 16 C 3.046331 3.115542 2.783595 2.346989 3.735965 17 C 2.346990 2.783592 3.115539 3.046328 2.689734 18 C 2.922379 2.896933 3.413914 3.850258 3.021157 19 O 3.791981 3.316192 3.316189 3.791974 4.162083 20 H 3.660146 3.855193 3.305714 2.412002 4.423148 21 H 2.411999 3.305709 3.855189 3.660144 2.460819 22 O 4.905531 4.279853 3.457364 3.436089 5.641704 23 O 3.436094 3.457360 4.279845 4.905525 3.159301 6 7 8 9 10 6 H 0.000000 7 H 2.484019 0.000000 8 H 4.301783 2.508025 0.000000 9 C 3.990198 3.484095 2.206764 0.000000 10 H 4.550038 3.889748 2.596866 1.127877 0.000000 11 H 4.911320 4.292891 2.484123 1.122068 1.798745 12 C 3.484094 3.990197 3.515446 1.522840 2.165287 13 H 4.292891 4.911323 4.176049 2.179138 2.894183 14 H 3.889745 4.550031 4.216122 2.165287 2.243416 15 C 3.858647 3.038273 3.021148 3.909070 4.878322 16 C 3.881550 3.416212 2.689732 2.802652 3.884556 17 C 3.416208 3.881548 3.735962 3.152261 4.261078 18 C 3.038269 3.858640 4.508689 4.330073 5.376621 19 O 3.394973 3.394968 4.162073 4.684821 5.680688 20 H 4.751720 3.969273 2.460823 2.602031 3.599643 21 H 3.969266 4.751716 4.423148 3.309667 4.372668 22 O 4.656728 3.263279 3.159292 4.624722 5.460784 23 O 3.263272 4.656717 5.641696 5.306017 6.307721 11 12 13 14 15 11 H 0.000000 12 C 2.179138 0.000000 13 H 2.291514 1.122068 0.000000 14 H 2.894186 1.127877 1.798746 0.000000 15 C 4.022514 4.330075 4.626042 5.376622 0.000000 16 C 2.740930 3.152264 3.262745 4.261080 1.490840 17 C 3.262738 2.802656 2.740942 3.884561 2.310103 18 C 4.626034 3.909076 4.022526 4.878328 2.277777 19 O 4.960921 4.684826 4.960932 5.680691 1.409401 20 H 2.146310 3.309667 3.301755 4.372668 2.260654 21 H 3.301751 2.602036 2.146323 3.599650 3.371605 22 O 4.692816 5.306018 5.674808 6.307720 1.218777 23 O 5.674801 4.624729 4.692829 5.460792 3.406643 16 17 18 19 20 16 C 0.000000 17 C 1.367111 0.000000 18 C 2.310103 1.490840 0.000000 19 O 2.351210 2.351210 1.409401 0.000000 20 H 1.091158 2.223993 3.371605 3.367100 0.000000 21 H 2.223993 1.091158 2.260654 3.367100 2.747049 22 O 2.506151 3.514918 3.406643 2.237907 2.928578 23 O 3.514918 2.506151 1.218777 2.237907 4.558647 21 22 23 21 H 0.000000 22 O 4.558647 0.000000 23 O 2.928578 4.442839 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): 1.2434568 0.8443579 0.6439083 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 467.1182476063 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.616750775508E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011809385 0.003783562 0.009723608 2 6 -0.000036026 0.001460110 -0.000654389 3 6 -0.000036016 -0.001460165 -0.000654375 4 6 0.011809423 -0.003783603 0.009723625 5 1 0.001185012 0.000349236 0.000821754 6 1 -0.000671307 -0.000161093 -0.000385863 7 1 -0.000671303 0.000161089 -0.000385863 8 1 0.001185012 -0.000349239 0.000821749 9 6 0.001317759 -0.000049636 0.001022161 10 1 0.000445656 0.000117025 -0.000742384 11 1 -0.000605113 0.000025746 0.000149609 12 6 0.001317659 0.000049651 0.001022040 13 1 -0.000605144 -0.000025755 0.000149593 14 1 0.000445651 -0.000117012 -0.000742415 15 6 -0.003270758 0.000263027 -0.001636938 16 6 -0.010272637 0.001242250 -0.011481694 17 6 -0.010272604 -0.001242257 -0.011481658 18 6 -0.003270745 -0.000262986 -0.001636966 19 8 -0.001108721 0.000000034 0.003453797 20 1 0.000188901 -0.000126214 0.000519275 21 1 0.000188914 0.000126209 0.000519288 22 8 0.000463505 -0.000570944 0.000938016 23 8 0.000463498 0.000570965 0.000938029 ------------------------------------------------------------------- Cartesian Forces: Max 0.011809423 RMS 0.003876040 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 = 0.000003425 at pt 34 Maximum DWI gradient std dev = 0.008113870 at pt 47 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 = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465947 1.383682 0.359604 2 6 0 0.930881 0.717879 1.413929 3 6 0 0.930877 -0.717871 1.413934 4 6 0 1.465937 -1.383683 0.359612 5 1 0 1.298379 2.463677 0.221701 6 1 0 0.367532 1.240138 2.202622 7 1 0 0.367526 -1.240121 2.202631 8 1 0 1.298362 -2.463678 0.221716 9 6 0 2.486725 -0.761453 -0.523186 10 1 0 3.487021 -1.120451 -0.145185 11 1 0 2.394926 -1.145311 -1.573675 12 6 0 2.486733 0.761439 -0.523188 13 1 0 2.394941 1.145296 -1.573678 14 1 0 3.487030 1.120428 -0.145183 15 6 0 -1.400839 -1.138579 -0.259508 16 6 0 -0.268506 -0.681924 -1.116075 17 6 0 -0.268504 0.681922 -1.116076 18 6 0 -1.400836 1.138582 -0.259509 19 8 0 -2.078600 0.000002 0.220953 20 1 0 0.279966 -1.376636 -1.753611 21 1 0 0.279971 1.376631 -1.753613 22 8 0 -1.865350 -2.221934 0.049520 23 8 0 -1.865344 2.221938 0.049517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356905 0.000000 3 C 2.411314 1.435750 0.000000 4 C 2.767364 2.411314 1.356905 0.000000 5 H 1.101583 2.145757 3.417414 3.853475 0.000000 6 H 2.150311 1.100978 2.184762 3.389339 2.507503 7 H 3.389339 2.184762 1.100978 2.150311 4.302172 8 H 3.853475 3.417414 2.145756 1.101583 4.927354 9 C 2.534346 2.891624 2.484954 1.486106 3.516885 10 H 3.257335 3.513423 3.021058 2.099736 4.215534 11 H 3.316078 3.813226 3.354393 2.158110 4.177390 12 C 1.486106 2.484954 2.891623 2.534345 2.205597 13 H 2.158110 3.354394 3.813227 3.316081 2.482733 14 H 2.099735 3.021055 3.513418 3.257331 2.594054 15 C 3.868277 3.418150 2.900742 2.943092 4.526985 16 C 3.074521 3.130320 2.800135 2.382941 3.760263 17 C 2.382942 2.800133 3.130317 3.074518 2.723860 18 C 2.943097 2.900740 3.418145 3.868271 3.045193 19 O 3.807573 3.315950 3.315947 3.807566 4.180153 20 H 3.673089 3.852791 3.300151 2.423280 4.437006 21 H 2.423277 3.300146 3.852787 3.673087 2.474002 22 O 4.918755 4.280540 3.455824 3.449100 5.656304 23 O 3.449105 3.455820 4.280533 4.918749 3.177613 6 7 8 9 10 6 H 0.000000 7 H 2.480259 0.000000 8 H 4.302172 2.507503 0.000000 9 C 3.990912 3.485715 2.205597 0.000000 10 H 4.562432 3.906124 2.594051 1.127987 0.000000 11 H 4.905213 4.287170 2.482735 1.122187 1.798298 12 C 3.485714 3.990911 3.516886 1.522892 2.164479 13 H 4.287170 4.905216 4.177394 2.178910 2.892549 14 H 3.906122 4.562426 4.215530 2.164479 2.240879 15 C 3.853248 3.033076 3.045185 3.914704 4.889231 16 C 3.887495 3.424898 2.723858 2.819422 3.903705 17 C 3.424894 3.887492 3.760260 3.166407 4.277282 18 C 3.033073 3.853240 4.526977 4.335065 5.385856 19 O 3.383565 3.383561 4.180143 4.687831 5.689078 20 H 4.744150 3.959565 2.474007 2.600420 3.596925 21 H 3.959557 4.744146 4.437006 3.309852 4.371227 22 O 4.648393 3.253548 3.177603 4.626182 5.468002 23 O 3.253541 4.648382 5.656296 5.307458 6.313262 11 12 13 14 15 11 H 0.000000 12 C 2.178910 0.000000 13 H 2.290608 1.122187 0.000000 14 H 2.892552 1.127987 1.798298 0.000000 15 C 4.016829 4.335068 4.620723 5.385857 0.000000 16 C 2.741896 3.166410 3.262221 4.277284 1.491449 17 C 3.262214 2.819427 2.741907 3.903710 2.308705 18 C 4.620716 3.914710 4.016841 4.889237 2.277161 19 O 4.954278 4.687835 4.954289 5.689082 1.409458 20 H 2.135168 3.309853 3.296306 4.371227 2.261443 21 H 3.296302 2.600424 2.135180 3.596932 3.373983 22 O 4.684424 5.307460 5.667724 6.313261 1.218575 23 O 5.667718 4.626188 4.684437 5.468010 3.406514 16 17 18 19 20 16 C 0.000000 17 C 1.363847 0.000000 18 C 2.308705 1.491449 0.000000 19 O 2.351406 2.351406 1.409458 0.000000 20 H 1.090825 2.223720 3.373982 3.369996 0.000000 21 H 2.223720 1.090825 2.261443 3.369996 2.753267 22 O 2.506023 3.512964 3.406514 2.238720 2.927148 23 O 3.512963 2.506023 1.218575 2.238720 4.561070 21 22 23 21 H 0.000000 22 O 4.561070 0.000000 23 O 2.927148 4.443872 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): 1.2399778 0.8408117 0.6421362 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 466.7001122486 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.640965546017E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.41D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010919713 0.003188399 0.008773527 2 6 -0.000117428 0.001041909 -0.000480792 3 6 -0.000117421 -0.001041961 -0.000480785 4 6 0.010919739 -0.003188435 0.008773541 5 1 0.001276516 0.000340769 0.000896816 6 1 -0.000564136 -0.000126463 -0.000335266 7 1 -0.000564135 0.000126459 -0.000335266 8 1 0.001276517 -0.000340773 0.000896811 9 6 0.001705963 -0.000044199 0.001128793 10 1 0.000445479 0.000085454 -0.000743282 11 1 -0.000594884 0.000045246 0.000164495 12 6 0.001705874 0.000044215 0.001128680 13 1 -0.000594912 -0.000045252 0.000164480 14 1 0.000445475 -0.000085444 -0.000743311 15 6 -0.003486413 0.000255550 -0.002000898 16 6 -0.009509932 0.000839206 -0.010483777 17 6 -0.009509911 -0.000839213 -0.010483755 18 6 -0.003486405 -0.000255518 -0.002000907 19 8 -0.000967130 0.000000027 0.003474320 20 1 0.000012682 -0.000099987 0.000290839 21 1 0.000012690 0.000099984 0.000290848 22 8 0.000396027 -0.000540516 0.001052444 23 8 0.000396030 0.000540539 0.001052444 ------------------------------------------------------------------- Cartesian Forces: Max 0.010919739 RMS 0.003577168 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 = 0.000001733 at pt 34 Maximum DWI gradient std dev = 0.006344187 at pt 47 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 = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479723 1.387463 0.370655 2 6 0 0.930743 0.719185 1.413289 3 6 0 0.930739 -0.719176 1.413293 4 6 0 1.479714 -1.387464 0.370663 5 1 0 1.318644 2.468835 0.235972 6 1 0 0.359251 1.238580 2.198071 7 1 0 0.359245 -1.238563 2.198080 8 1 0 1.318628 -2.468836 0.235987 9 6 0 2.489148 -0.761466 -0.521664 10 1 0 3.494513 -1.119585 -0.156376 11 1 0 2.385818 -1.144599 -1.571517 12 6 0 2.489155 0.761452 -0.521666 13 1 0 2.385833 1.144584 -1.571520 14 1 0 3.494522 1.119563 -0.156374 15 6 0 -1.405501 -1.138265 -0.262298 16 6 0 -0.280628 -0.680698 -1.129173 17 6 0 -0.280626 0.680696 -1.129174 18 6 0 -1.405498 1.138267 -0.262299 19 8 0 -2.079502 0.000002 0.224343 20 1 0 0.280120 -1.379156 -1.751289 21 1 0 0.280125 1.379152 -1.751290 22 8 0 -1.865019 -2.222454 0.050603 23 8 0 -1.865013 2.222457 0.050600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354644 0.000000 3 C 2.413794 1.438360 0.000000 4 C 2.774926 2.413795 1.354644 0.000000 5 H 1.101568 2.144252 3.420522 3.862010 0.000000 6 H 2.148738 1.101026 2.185242 3.389833 2.506750 7 H 3.389833 2.185242 1.101026 2.148738 4.302919 8 H 3.862010 3.420522 2.144252 1.101568 4.937670 9 C 2.536349 2.892230 2.484851 1.485624 3.518371 10 H 3.259206 3.523895 3.032676 2.099748 4.214866 11 H 3.317285 3.807887 3.347736 2.156866 4.178849 12 C 1.485624 2.484851 2.892229 2.536349 2.204374 13 H 2.156866 3.347736 3.807888 3.317287 2.481846 14 H 2.099748 3.032673 3.523890 3.259203 2.590157 15 C 3.886444 3.422827 2.905384 2.964322 4.547571 16 C 3.102517 3.145029 2.816563 2.418229 3.786932 17 C 2.418230 2.816561 3.145026 3.102514 2.760204 18 C 2.964327 2.905382 3.422821 3.886438 3.072399 19 O 3.822897 3.315478 3.315475 3.822891 4.200318 20 H 3.687258 3.852388 3.297493 2.437575 4.453624 21 H 2.437572 3.297487 3.852384 3.687257 2.493019 22 O 4.931656 4.280938 3.454422 3.462208 5.672588 23 O 3.462212 3.454417 4.280930 4.931650 3.198552 6 7 8 9 10 6 H 0.000000 7 H 2.477144 0.000000 8 H 4.302919 2.506750 0.000000 9 C 3.991692 3.487279 2.204374 0.000000 10 H 4.575394 3.922693 2.590155 1.128026 0.000000 11 H 4.898604 4.280852 2.481848 1.122346 1.797903 12 C 3.487279 3.991691 3.518371 1.522918 2.163904 13 H 4.280852 4.898606 4.178853 2.178509 2.891067 14 H 3.922691 4.575388 4.214863 2.163904 2.239148 15 C 3.849306 3.029496 3.072391 3.921421 4.901194 16 C 3.894051 3.433841 2.760202 2.836768 3.923091 17 C 3.433837 3.894048 3.786929 3.181281 4.294068 18 C 3.029492 3.849299 4.547564 4.341028 5.396223 19 O 3.373010 3.373006 4.200308 4.691367 5.698076 20 H 4.738803 3.952662 2.493023 2.602561 3.597700 21 H 3.952654 4.738799 4.453624 3.312704 4.372611 22 O 4.640878 3.244541 3.198543 4.628255 5.475741 23 O 3.244533 4.640868 5.672580 5.309426 6.319541 11 12 13 14 15 11 H 0.000000 12 C 2.178509 0.000000 13 H 2.289183 1.122346 0.000000 14 H 2.891070 1.128026 1.797903 0.000000 15 C 4.011009 4.341031 4.615157 5.396224 0.000000 16 C 2.742409 3.181284 3.261494 4.294070 1.492039 17 C 3.261487 2.836772 2.742420 3.923096 2.307691 18 C 4.615150 3.921426 4.011021 4.901200 2.276532 19 O 4.947152 4.691372 4.947162 5.698079 1.409521 20 H 2.126335 3.312705 3.291749 4.372611 2.261955 21 H 3.291745 2.602565 2.126346 3.597707 3.375769 22 O 4.675752 5.309428 5.660209 6.319540 1.218413 23 O 5.660203 4.628262 4.675765 5.475749 3.406392 16 17 18 19 20 16 C 0.000000 17 C 1.361395 0.000000 18 C 2.307691 1.492039 0.000000 19 O 2.351873 2.351873 1.409521 0.000000 20 H 1.090554 2.223613 3.375769 3.372390 0.000000 21 H 2.223613 1.090555 2.261955 3.372390 2.758308 22 O 2.505828 3.511475 3.406392 2.239531 2.925677 23 O 3.511475 2.505829 1.218413 2.239531 4.562896 21 22 23 21 H 0.000000 22 O 4.562896 0.000000 23 O 2.925678 4.444911 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): 1.2365162 0.8370601 0.6402809 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 466.2603059636 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.663234423830E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009897415 0.002566516 0.007780696 2 6 -0.000140187 0.000734092 -0.000374394 3 6 -0.000140185 -0.000734137 -0.000374385 4 6 0.009897439 -0.002566550 0.007780701 5 1 0.001294912 0.000304265 0.000916284 6 1 -0.000454394 -0.000093415 -0.000282438 7 1 -0.000454392 0.000093411 -0.000282438 8 1 0.001294913 -0.000304269 0.000916280 9 6 0.001983376 -0.000032562 0.001173158 10 1 0.000423029 0.000054486 -0.000704970 11 1 -0.000554168 0.000057729 0.000175071 12 6 0.001983294 0.000032578 0.001173054 13 1 -0.000554192 -0.000057735 0.000175057 14 1 0.000423025 -0.000054475 -0.000704996 15 6 -0.003537439 0.000224581 -0.002190467 16 6 -0.008668236 0.000573351 -0.009358950 17 6 -0.008668216 -0.000573355 -0.009358928 18 6 -0.003537431 -0.000224556 -0.002190477 19 8 -0.000828228 0.000000023 0.003303486 20 1 -0.000115798 -0.000074084 0.000110139 21 1 -0.000115792 0.000074082 0.000110145 22 8 0.000285626 -0.000477771 0.001104185 23 8 0.000285632 0.000477793 0.001104185 ------------------------------------------------------------------- Cartesian Forces: Max 0.009897439 RMS 0.003242817 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 = 0.000000724 at pt 34 Maximum DWI gradient std dev = 0.005107813 at pt 47 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 = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493428 1.390764 0.381384 2 6 0 0.930579 0.720198 1.412745 3 6 0 0.930575 -0.720190 1.412749 4 6 0 1.493418 -1.390766 0.381392 5 1 0 1.340785 2.473970 0.251628 6 1 0 0.351996 1.237347 2.193869 7 1 0 0.351990 -1.237330 2.193878 8 1 0 1.340768 -2.473972 0.251643 9 6 0 2.492145 -0.761460 -0.519946 10 1 0 3.502333 -1.119121 -0.167812 11 1 0 2.376638 -1.143695 -1.569055 12 6 0 2.492152 0.761447 -0.519948 13 1 0 2.376653 1.143679 -1.569059 14 1 0 3.502342 1.119099 -0.167811 15 6 0 -1.410614 -1.137965 -0.265535 16 6 0 -0.292745 -0.679750 -1.142008 17 6 0 -0.292743 0.679748 -1.142009 18 6 0 -1.410610 1.137967 -0.265536 19 8 0 -2.080367 0.000002 0.227817 20 1 0 0.278162 -1.381135 -1.751083 21 1 0 0.278166 1.381130 -1.751085 22 8 0 -1.864796 -2.222953 0.051825 23 8 0 -1.864790 2.222957 0.051822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352836 0.000000 3 C 2.415915 1.440388 0.000000 4 C 2.781530 2.415915 1.352836 0.000000 5 H 1.101577 2.142937 3.423322 3.869925 0.000000 6 H 2.147442 1.101070 2.185601 3.390412 2.505842 7 H 3.390412 2.185601 1.101070 2.147442 4.303928 8 H 3.869926 3.423322 2.142937 1.101577 4.947942 9 C 2.538090 2.892939 2.485059 1.485224 3.519797 10 H 3.261417 3.534851 3.044875 2.100275 4.214087 11 H 3.317794 3.802146 3.340901 2.155311 4.180357 12 C 1.485224 2.485059 2.892938 2.538090 2.203115 13 H 2.155311 3.340901 3.802148 3.317796 2.481451 14 H 2.100274 3.044872 3.534847 3.261414 2.585331 15 C 3.904668 3.427911 2.910728 2.985938 4.569872 16 C 3.130202 3.159610 2.832831 2.452890 3.815310 17 C 2.452891 2.832829 3.159608 3.130199 2.798191 18 C 2.985942 2.910726 3.427905 3.904662 3.102022 19 O 3.837944 3.314895 3.314892 3.837937 4.222009 20 H 3.702393 3.853707 3.297321 2.454463 4.472344 21 H 2.454460 3.297316 3.853703 3.702391 2.516807 22 O 4.944212 4.281164 3.453188 3.475450 5.690058 23 O 3.475454 3.453184 4.281156 4.944206 3.221589 6 7 8 9 10 6 H 0.000000 7 H 2.474676 0.000000 8 H 4.303928 2.505841 0.000000 9 C 3.992526 3.488776 2.203115 0.000000 10 H 4.588584 3.939063 2.585329 1.128007 0.000000 11 H 4.891639 4.274066 2.481453 1.122531 1.797575 12 C 3.488776 3.992525 3.519797 1.522907 2.163562 13 H 4.274066 4.891642 4.180360 2.177965 2.889795 14 H 3.939060 4.588578 4.214084 2.163562 2.238220 15 C 3.846760 3.027434 3.102013 3.929123 4.913954 16 C 3.901157 3.443068 2.798189 2.854689 3.942680 17 C 3.443064 3.901155 3.815307 3.196818 4.311333 18 C 3.027430 3.846753 4.569864 4.347879 5.407496 19 O 3.363446 3.363442 4.221999 4.695406 5.707495 20 H 4.735457 3.948272 2.516811 2.607953 3.601483 21 H 3.948264 4.735453 4.472343 3.317845 4.376444 22 O 4.634242 3.236353 3.221580 4.630963 5.483863 23 O 3.236346 4.634231 5.690050 5.311925 6.326431 11 12 13 14 15 11 H 0.000000 12 C 2.177965 0.000000 13 H 2.287374 1.122531 0.000000 14 H 2.889797 1.128007 1.797575 0.000000 15 C 4.005306 4.347881 4.609605 5.407497 0.000000 16 C 2.742849 3.196820 3.260820 4.311334 1.492581 17 C 3.260814 2.854694 2.742859 3.942685 2.306929 18 C 4.609598 3.929128 4.005317 4.913960 2.275932 19 O 4.939807 4.695411 4.939816 5.707498 1.409587 20 H 2.119697 3.317846 3.288082 4.376444 2.262289 21 H 3.288078 2.607957 2.119708 3.601489 3.377081 22 O 4.667100 5.311927 5.652554 6.326431 1.218277 23 O 5.652548 4.630970 4.667112 5.483872 3.406287 16 17 18 19 20 16 C 0.000000 17 C 1.359498 0.000000 18 C 2.306929 1.492581 0.000000 19 O 2.352462 2.352462 1.409587 0.000000 20 H 1.090343 2.223542 3.377081 3.374351 0.000000 21 H 2.223542 1.090343 2.262289 3.374351 2.762265 22 O 2.505606 3.510308 3.406287 2.240307 2.924279 23 O 3.510308 2.505606 1.218277 2.240307 4.564229 21 22 23 21 H 0.000000 22 O 4.564230 0.000000 23 O 2.924279 4.445910 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): 1.2331303 0.8331240 0.6383503 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 465.8050238850 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.683442890664E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008888323 0.002008118 0.006844503 2 6 -0.000108581 0.000518932 -0.000310313 3 6 -0.000108581 -0.000518972 -0.000310307 4 6 0.008888341 -0.002008149 0.006844504 5 1 0.001256661 0.000252945 0.000892624 6 1 -0.000355658 -0.000065746 -0.000234180 7 1 -0.000355658 0.000065742 -0.000234180 8 1 0.001256663 -0.000252949 0.000892621 9 6 0.002157097 -0.000020503 0.001173743 10 1 0.000389704 0.000030294 -0.000642286 11 1 -0.000494383 0.000062700 0.000181379 12 6 0.002157021 0.000020520 0.001173646 13 1 -0.000494407 -0.000062705 0.000181368 14 1 0.000389700 -0.000030284 -0.000642311 15 6 -0.003459003 0.000182291 -0.002220568 16 6 -0.007854698 0.000401875 -0.008266990 17 6 -0.007854683 -0.000401878 -0.008266972 18 6 -0.003458992 -0.000182269 -0.002220572 19 8 -0.000724706 0.000000019 0.002999432 20 1 -0.000200139 -0.000051325 -0.000019937 21 1 -0.000200135 0.000051324 -0.000019931 22 8 0.000143052 -0.000399909 0.001102365 23 8 0.000143061 0.000399930 0.001102362 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888341 RMS 0.002914689 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 = 0.000000152 at pt 34 Maximum DWI gradient std dev = 0.004390274 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.06998 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507073 1.393601 0.391820 2 6 0 0.930471 0.720995 1.412258 3 6 0 0.930466 -0.720986 1.412263 4 6 0 1.507063 -1.393602 0.391828 5 1 0 1.364226 2.478887 0.268232 6 1 0 0.345743 1.236405 2.190001 7 1 0 0.345737 -1.236389 2.190010 8 1 0 1.364209 -2.478888 0.268247 9 6 0 2.495683 -0.761435 -0.518054 10 1 0 3.510364 -1.118990 -0.179178 11 1 0 2.367673 -1.142679 -1.566283 12 6 0 2.495690 0.761422 -0.518056 13 1 0 2.367687 1.142663 -1.566287 14 1 0 3.510374 1.118968 -0.179177 15 6 0 -1.416082 -1.137695 -0.269078 16 6 0 -0.304908 -0.678992 -1.154585 17 6 0 -0.304906 0.678990 -1.154586 18 6 0 -1.416078 1.137698 -0.269079 19 8 0 -2.081233 0.000002 0.231257 20 1 0 0.274456 -1.382631 -1.752690 21 1 0 0.274461 1.382626 -1.752692 22 8 0 -1.864737 -2.223416 0.053156 23 8 0 -1.864731 2.223420 0.053153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351357 0.000000 3 C 2.417697 1.441981 0.000000 4 C 2.787203 2.417697 1.351357 0.000000 5 H 1.101601 2.141758 3.425806 3.877093 0.000000 6 H 2.146359 1.101108 2.185900 3.391023 2.504849 7 H 3.391023 2.185900 1.101108 2.146359 4.305093 8 H 3.877094 3.425806 2.141758 1.101601 4.957776 9 C 2.539567 2.893716 2.485490 1.484886 3.521098 10 H 3.263790 3.545993 3.057281 2.101113 4.213170 11 H 3.317757 3.796122 3.333935 2.153558 4.181876 12 C 1.484886 2.485490 2.893715 2.539567 2.201850 13 H 2.153557 3.333936 3.796123 3.317760 2.481509 14 H 2.101112 3.057278 3.545988 3.263787 2.579826 15 C 3.922892 3.433355 2.916649 3.007833 4.593308 16 C 3.157576 3.174084 2.848969 2.487027 3.844817 17 C 2.487028 2.848967 3.174081 3.157573 2.837259 18 C 3.007838 2.916647 3.433350 3.922886 3.133303 19 O 3.852770 3.314355 3.314352 3.852764 4.244694 20 H 3.718297 3.856488 3.299250 2.473540 4.492555 21 H 2.473537 3.299245 3.856484 3.718295 2.544309 22 O 4.956471 4.281343 3.452192 3.488886 5.708250 23 O 3.488890 3.452188 4.281336 4.956465 3.246180 6 7 8 9 10 6 H 0.000000 7 H 2.472794 0.000000 8 H 4.305093 2.504849 0.000000 9 C 3.993391 3.490194 2.201850 0.000000 10 H 4.601709 3.954959 2.579825 1.127945 0.000000 11 H 4.884457 4.266937 2.481511 1.122728 1.797322 12 C 3.490194 3.993390 3.521098 1.522857 2.163412 13 H 4.266937 4.884459 4.181880 2.177330 2.888747 14 H 3.954957 4.601704 4.213167 2.163412 2.237958 15 C 3.845445 3.026691 3.133295 3.937698 4.927302 16 C 3.908754 3.452586 2.837258 2.873200 3.962489 17 C 3.452582 3.908751 3.844814 3.212989 4.329023 18 C 3.026687 3.845438 4.593301 4.355522 5.419461 19 O 3.354934 3.354930 4.244684 4.699937 5.717216 20 H 4.733841 3.946055 2.544313 2.616116 3.607846 21 H 3.946047 4.733837 4.492554 3.324930 4.382363 22 O 4.628466 3.229019 3.246171 4.634320 5.492308 23 O 3.229011 4.628455 5.708242 5.314964 6.333824 11 12 13 14 15 11 H 0.000000 12 C 2.177330 0.000000 13 H 2.285342 1.122728 0.000000 14 H 2.888749 1.127945 1.797322 0.000000 15 C 3.999946 4.355524 4.604312 5.419462 0.000000 16 C 2.743572 3.212991 3.260474 4.329025 1.493064 17 C 3.260468 2.873204 2.743582 3.962494 2.306336 18 C 4.604306 3.937703 3.999957 4.927308 2.275393 19 O 4.932508 4.699942 4.932517 5.717220 1.409651 20 H 2.115156 3.324931 3.285342 4.382363 2.262524 21 H 3.285339 2.616119 2.115166 3.607852 3.378027 22 O 4.658741 5.314966 5.645042 6.333823 1.218161 23 O 5.645036 4.634327 4.658753 5.492316 3.406202 16 17 18 19 20 16 C 0.000000 17 C 1.357982 0.000000 18 C 2.306335 1.493064 0.000000 19 O 2.353067 2.353067 1.409651 0.000000 20 H 1.090183 2.223436 3.378026 3.375943 0.000000 21 H 2.223436 1.090183 2.262525 3.375943 2.765257 22 O 2.505384 3.509370 3.406202 2.241022 2.923037 23 O 3.509369 2.505384 1.218161 2.241022 4.565171 21 22 23 21 H 0.000000 22 O 4.565171 0.000000 23 O 2.923037 4.446836 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): 1.2298523 0.8290146 0.6363453 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 465.3380810837 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.701653290747E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.99D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007956170 0.001548625 0.006004589 2 6 -0.000030613 0.000371474 -0.000267725 3 6 -0.000030615 -0.000371511 -0.000267723 4 6 0.007956184 -0.001548653 0.006004586 5 1 0.001180853 0.000198358 0.000840530 6 1 -0.000272984 -0.000044821 -0.000193548 7 1 -0.000272984 0.000044818 -0.000193548 8 1 0.001180855 -0.000198361 0.000840526 9 6 0.002247625 -0.000011803 0.001150051 10 1 0.000353599 0.000014352 -0.000568275 11 1 -0.000426186 0.000061708 0.000183887 12 6 0.002247556 0.000011819 0.001149963 13 1 -0.000426208 -0.000061713 0.000183877 14 1 0.000353595 -0.000014344 -0.000568299 15 6 -0.003292222 0.000138339 -0.002132382 16 6 -0.007112313 0.000289273 -0.007279605 17 6 -0.007112301 -0.000289273 -0.007279590 18 6 -0.003292211 -0.000138320 -0.002132384 19 8 -0.000668740 0.000000015 0.002621290 20 1 -0.000251940 -0.000032838 -0.000108957 21 1 -0.000251937 0.000032838 -0.000108953 22 8 -0.000017597 -0.000318700 0.001060847 23 8 -0.000017585 0.000318719 0.001060843 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956184 RMS 0.002611511 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 = 0.000000174 at pt 15 Maximum DWI gradient std dev = 0.004127315 at pt 71 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 = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520679 1.396019 0.401994 2 6 0 0.930511 0.721628 1.411813 3 6 0 0.930507 -0.721620 1.411817 4 6 0 1.520669 -1.396021 0.402001 5 1 0 1.388450 2.483455 0.285396 6 1 0 0.340424 1.235703 2.186430 7 1 0 0.340418 -1.235686 2.186438 8 1 0 1.388434 -2.483457 0.285410 9 6 0 2.499729 -0.761396 -0.515993 10 1 0 3.518543 -1.119099 -0.190228 11 1 0 2.359150 -1.141625 -1.563196 12 6 0 2.499736 0.761382 -0.515996 13 1 0 2.359163 1.141609 -1.563200 14 1 0 3.518552 1.119077 -0.190228 15 6 0 -1.421816 -1.137465 -0.272796 16 6 0 -0.317165 -0.678370 -1.166936 17 6 0 -0.317163 0.678368 -1.166936 18 6 0 -1.421813 1.137467 -0.272797 19 8 0 -2.082155 0.000002 0.234555 20 1 0 0.269270 -1.383707 -1.755863 21 1 0 0.269275 1.383703 -1.755864 22 8 0 -1.864894 -2.223827 0.054563 23 8 0 -1.864888 2.223831 0.054560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350124 0.000000 3 C 2.419182 1.443248 0.000000 4 C 2.792040 2.419182 1.350124 0.000000 5 H 1.101634 2.140691 3.427980 3.883480 0.000000 6 H 2.145440 1.101139 2.186169 3.391627 2.503832 7 H 3.391627 2.186169 1.101139 2.145440 4.306315 8 H 3.883480 3.427980 2.140691 1.101634 4.966912 9 C 2.540803 2.894519 2.486060 1.484595 3.522247 10 H 3.266192 3.557066 3.069604 2.102123 4.212115 11 H 3.317325 3.789907 3.326880 2.151690 4.183390 12 C 1.484595 2.486059 2.894518 2.540803 2.200618 13 H 2.151690 3.326880 3.789909 3.317327 2.481963 14 H 2.102123 3.069602 3.557062 3.266189 2.573923 15 C 3.941086 3.439124 2.923059 3.029921 4.617384 16 C 3.184698 3.188516 2.865052 2.520758 3.874988 17 C 2.520759 2.865050 3.188513 3.184695 2.876930 18 C 3.029925 2.923057 3.439119 3.941080 3.165571 19 O 3.867468 3.314037 3.314034 3.867462 4.267930 20 H 3.734869 3.860550 3.302998 2.494500 4.513784 21 H 2.494497 3.302992 3.860546 3.734867 2.574636 22 O 4.968511 4.281603 3.451526 3.502572 5.726783 23 O 3.502577 3.451522 4.281596 4.968505 3.271834 6 7 8 9 10 6 H 0.000000 7 H 2.471389 0.000000 8 H 4.306315 2.503832 0.000000 9 C 3.994257 3.491520 2.200618 0.000000 10 H 4.614546 3.970216 2.573921 1.127855 0.000000 11 H 4.877154 4.259564 2.481965 1.122929 1.797148 12 C 3.491519 3.994256 3.522247 1.522778 2.163401 13 H 4.259564 4.877156 4.183393 2.176656 2.887908 14 H 3.970214 4.614541 4.212112 2.163401 2.238176 15 C 3.845154 3.027036 3.165563 3.947035 4.941083 16 C 3.916779 3.462388 2.876928 2.892319 3.982569 17 C 3.462384 3.916777 3.874985 3.229788 4.347124 18 C 3.027033 3.845147 4.617377 4.363864 5.431945 19 O 3.347486 3.347482 4.267920 4.704967 5.727185 20 H 4.733714 3.945721 2.574640 2.626689 3.616490 21 H 3.945713 4.733710 4.513784 3.333715 4.390100 22 O 4.623487 3.222533 3.271825 4.638337 5.501067 23 O 3.222525 4.623477 5.726775 5.318552 6.341643 11 12 13 14 15 11 H 0.000000 12 C 2.176656 0.000000 13 H 2.283234 1.122929 0.000000 14 H 2.887911 1.127855 1.797148 0.000000 15 C 3.995103 4.363867 4.599470 5.431946 0.000000 16 C 2.744866 3.229790 3.260688 4.347126 1.493488 17 C 3.260682 2.892323 2.744875 3.982574 2.305861 18 C 4.599464 3.947040 3.995114 4.941089 2.274932 19 O 4.925486 4.704971 4.925495 5.727189 1.409711 20 H 2.112657 3.333715 3.283595 4.390100 2.262719 21 H 3.283592 2.626692 2.112667 3.616496 3.378693 22 O 4.650898 5.318553 5.637906 6.341642 1.218058 23 O 5.637900 4.638343 4.650910 5.501075 3.406139 16 17 18 19 20 16 C 0.000000 17 C 1.356739 0.000000 18 C 2.305861 1.493488 0.000000 19 O 2.353626 2.353626 1.409711 0.000000 20 H 1.090065 2.223262 3.378693 3.377220 0.000000 21 H 2.223262 1.090065 2.262719 3.377221 2.767410 22 O 2.505187 3.508600 3.406140 2.241655 2.922003 23 O 3.508600 2.505187 1.218058 2.241655 4.565807 21 22 23 21 H 0.000000 22 O 4.565807 0.000000 23 O 2.922003 4.447659 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): 1.2266947 0.8247362 0.6342619 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 464.8613383350 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000268 0.000000 0.000062 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) = -0.718012807229E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.90D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007120915 0.001189930 0.005269693 2 6 0.000082862 0.000270633 -0.000232414 3 6 0.000082857 -0.000270666 -0.000232414 4 6 0.007120929 -0.001189956 0.005269690 5 1 0.001084680 0.000148115 0.000773012 6 1 -0.000206101 -0.000030281 -0.000160691 7 1 -0.000206102 0.000030278 -0.000160692 8 1 0.001084681 -0.000148118 0.000773009 9 6 0.002277504 -0.000007481 0.001116880 10 1 0.000319205 0.000005184 -0.000492505 11 1 -0.000357772 0.000057141 0.000183273 12 6 0.002277438 0.000007496 0.001116801 13 1 -0.000357792 -0.000057145 0.000183265 14 1 0.000319200 -0.000005176 -0.000492527 15 6 -0.003076146 0.000098932 -0.001973637 16 6 -0.006452290 0.000212700 -0.006417906 17 6 -0.006452282 -0.000212699 -0.006417896 18 6 -0.003076137 -0.000098918 -0.001973636 19 8 -0.000657066 0.000000012 0.002219374 20 1 -0.000282576 -0.000018794 -0.000168953 21 1 -0.000282575 0.000018794 -0.000168950 22 8 -0.000181722 -0.000241081 0.000993614 23 8 -0.000181708 0.000241100 0.000993609 ------------------------------------------------------------------- Cartesian Forces: Max 0.007120929 RMS 0.002340174 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 = 0.000000302 at pt 68 Maximum DWI gradient std dev = 0.004174345 at pt 71 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 = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534257 1.398081 0.411928 2 6 0 0.930799 0.722138 1.411409 3 6 0 0.930794 -0.722129 1.411414 4 6 0 1.534247 -1.398082 0.411936 5 1 0 1.413025 2.487607 0.302802 6 1 0 0.335973 1.235179 2.183117 7 1 0 0.335967 -1.235162 2.183126 8 1 0 1.413008 -2.487608 0.302817 9 6 0 2.504252 -0.761348 -0.513764 10 1 0 3.526838 -1.119365 -0.200791 11 1 0 2.351225 -1.140585 -1.559795 12 6 0 2.504259 0.761335 -0.513767 13 1 0 2.351238 1.140569 -1.559799 14 1 0 3.526847 1.119343 -0.200791 15 6 0 -1.427743 -1.137276 -0.276583 16 6 0 -0.329555 -0.677849 -1.179094 17 6 0 -0.329552 0.677848 -1.179095 18 6 0 -1.427740 1.137278 -0.276584 19 8 0 -2.083193 0.000002 0.237629 20 1 0 0.262777 -1.384426 -1.760434 21 1 0 0.262782 1.384422 -1.760435 22 8 0 -1.865311 -2.224177 0.056017 23 8 0 -1.865305 2.224181 0.056014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349083 0.000000 3 C 2.420420 1.444267 0.000000 4 C 2.796163 2.420420 1.349083 0.000000 5 H 1.101668 2.139727 3.429865 3.889111 0.000000 6 H 2.144652 1.101164 2.186411 3.392199 2.502839 7 H 3.392199 2.186411 1.101164 2.144652 4.307514 8 H 3.889111 3.429865 2.139727 1.101668 4.975215 9 C 2.541836 2.895303 2.486688 1.484338 3.523247 10 H 3.268537 3.567876 3.081630 2.103220 4.210944 11 H 3.316618 3.783570 3.319761 2.149763 4.184885 12 C 1.484338 2.486688 2.895303 2.541836 2.199452 13 H 2.149763 3.319761 3.783572 3.316620 2.482748 14 H 2.103220 3.081628 3.567873 3.268535 2.567877 15 C 3.959233 3.445208 2.929911 3.052125 4.641705 16 C 3.211640 3.202993 2.881176 2.554187 3.905472 17 C 2.554188 2.881173 3.202990 3.211637 2.916817 18 C 3.052129 2.929909 3.445202 3.959227 3.198284 19 O 3.882131 3.314119 3.314116 3.882125 4.291382 20 H 3.752088 3.865806 3.308399 2.517144 4.535709 21 H 2.517141 3.308393 3.865802 3.752086 2.607111 22 O 4.980411 4.282066 3.451298 3.516548 5.745372 23 O 3.516552 3.451294 4.282059 4.980405 3.298143 6 7 8 9 10 6 H 0.000000 7 H 2.470341 0.000000 8 H 4.307514 2.502839 0.000000 9 C 3.995088 3.492732 2.199452 0.000000 10 H 4.626933 3.984737 2.567876 1.127745 0.000000 11 H 4.869794 4.252019 2.482750 1.123129 1.797055 12 C 3.492732 3.995087 3.523247 1.522683 2.163482 13 H 4.252020 4.869796 4.184888 2.175981 2.887255 14 H 3.984735 4.626929 4.210942 2.163482 2.238708 15 C 3.845694 3.028270 3.198276 3.957040 4.955193 16 C 3.925184 3.472469 2.916815 2.912061 4.002971 17 C 3.472465 3.925182 3.905469 3.247214 4.365638 18 C 3.028267 3.845687 4.641697 4.372825 5.444816 19 O 3.341100 3.341096 4.291372 4.710509 5.737389 20 H 4.734901 3.947063 2.607115 2.639437 3.627236 21 H 3.947055 4.734897 4.535708 3.344056 4.399489 22 O 4.619237 3.216888 3.298134 4.643017 5.510157 23 O 3.216880 4.619227 5.745364 5.322694 6.349839 11 12 13 14 15 11 H 0.000000 12 C 2.175981 0.000000 13 H 2.281154 1.123129 0.000000 14 H 2.887257 1.127745 1.797055 0.000000 15 C 3.990895 4.372827 4.595206 5.444817 0.000000 16 C 2.746932 3.247216 3.261631 4.365640 1.493860 17 C 3.261625 2.912065 2.746941 4.002975 2.305477 18 C 4.595200 3.957045 3.990906 4.955199 2.274553 19 O 4.918916 4.710513 4.918925 5.737393 1.409762 20 H 2.112187 3.344057 3.282915 4.399489 2.262909 21 H 3.282912 2.639440 2.112196 3.627241 3.379149 22 O 4.643727 5.322695 5.631312 6.349838 1.217967 23 O 5.631307 4.643023 4.643739 5.510165 3.406093 16 17 18 19 20 16 C 0.000000 17 C 1.355697 0.000000 18 C 2.305476 1.493860 0.000000 19 O 2.354110 2.354110 1.409762 0.000000 20 H 1.089983 2.223012 3.379149 3.378235 0.000000 21 H 2.223012 1.089983 2.262909 3.378235 2.768848 22 O 2.505031 3.507963 3.406093 2.242193 2.921205 23 O 3.507963 2.505031 1.217967 2.242193 4.566209 21 22 23 21 H 0.000000 22 O 4.566209 0.000000 23 O 2.921205 4.448358 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): 1.2236585 0.8202894 0.6320949 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 464.3754013235 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.732706271918E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=3.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006382903 0.000917982 0.004634703 2 6 0.000219400 0.000201136 -0.000195299 3 6 0.000219392 -0.000201166 -0.000195303 4 6 0.006382916 -0.000918005 0.004634701 5 1 0.000981295 0.000105886 0.000699828 6 1 -0.000152318 -0.000020840 -0.000134126 7 1 -0.000152319 0.000020837 -0.000134128 8 1 0.000981297 -0.000105889 0.000699825 9 6 0.002265743 -0.000006659 0.001082420 10 1 0.000288404 0.000000439 -0.000420975 11 1 -0.000294310 0.000051155 0.000180269 12 6 0.002265682 0.000006671 0.001082350 13 1 -0.000294328 -0.000051159 0.000180262 14 1 0.000288399 -0.000000432 -0.000420995 15 6 -0.002842609 0.000067026 -0.001785670 16 6 -0.005872399 0.000158780 -0.005678893 17 6 -0.005872394 -0.000158777 -0.005678885 18 6 -0.002842601 -0.000067013 -0.001785670 19 8 -0.000677965 0.000000010 0.001830549 20 1 -0.000300292 -0.000008792 -0.000209612 21 1 -0.000300291 0.000008792 -0.000209610 22 8 -0.000336810 -0.000170925 0.000912133 23 8 -0.000336795 0.000170941 0.000912128 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382916 RMS 0.002101979 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 = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004369774 at pt 71 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 = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547806 1.399846 0.421636 2 6 0 0.931428 0.722552 1.411068 3 6 0 0.931424 -0.722543 1.411073 4 6 0 1.547797 -1.399848 0.421644 5 1 0 1.437608 2.491318 0.320202 6 1 0 0.332346 1.234778 2.180049 7 1 0 0.332339 -1.234761 2.180057 8 1 0 1.437591 -2.491319 0.320217 9 6 0 2.509223 -0.761299 -0.511360 10 1 0 3.535234 -1.119726 -0.210754 11 1 0 2.343996 -1.139586 -1.556087 12 6 0 2.509230 0.761286 -0.511363 13 1 0 2.344008 1.139570 -1.556091 14 1 0 3.535243 1.119705 -0.210755 15 6 0 -1.433810 -1.137125 -0.280367 16 6 0 -0.342098 -0.677407 -1.191092 17 6 0 -0.342096 0.677405 -1.191093 18 6 0 -1.433807 1.137128 -0.280369 19 8 0 -2.084398 0.000002 0.240421 20 1 0 0.255077 -1.384845 -1.766297 21 1 0 0.255082 1.384840 -1.766298 22 8 0 -1.866021 -2.224457 0.057491 23 8 0 -1.866015 2.224461 0.057488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348194 0.000000 3 C 2.421456 1.445095 0.000000 4 C 2.799694 2.421456 1.348194 0.000000 5 H 1.101700 2.138864 3.431490 3.894047 0.000000 6 H 2.143970 1.101184 2.186624 3.392722 2.501905 7 H 3.392722 2.186624 1.101184 2.143970 4.308636 8 H 3.894047 3.431490 2.138864 1.101700 4.982637 9 C 2.542706 2.896029 2.487308 1.484110 3.524113 10 H 3.270784 3.578282 3.093203 2.104353 4.209702 11 H 3.315723 3.777157 3.312600 2.147810 4.186342 12 C 1.484110 2.487308 2.896028 2.542706 2.198382 13 H 2.147810 3.312601 3.777158 3.315725 2.483799 14 H 2.104353 3.093201 3.578279 3.270782 2.561896 15 C 3.977319 3.451623 2.937206 3.074381 4.665975 16 C 3.238458 3.217606 2.897440 2.587381 3.936011 17 C 2.587382 2.897437 3.217604 3.238455 2.956626 18 C 3.074386 2.937204 3.451618 3.977314 3.231027 19 O 3.896833 3.314770 3.314767 3.896827 4.314805 20 H 3.769974 3.872237 3.315383 2.541345 4.558124 21 H 2.541341 3.315377 3.872233 3.769972 2.641238 22 O 4.992233 4.282844 3.451612 3.530827 5.763811 23 O 3.530831 3.451608 4.282837 4.992227 3.324779 6 7 8 9 10 6 H 0.000000 7 H 2.469538 0.000000 8 H 4.308636 2.501905 0.000000 9 C 3.995848 3.493811 2.198382 0.000000 10 H 4.638763 3.998468 2.561895 1.127622 0.000000 11 H 4.862412 4.244360 2.483801 1.123323 1.797043 12 C 3.493811 3.995848 3.524113 1.522585 2.163621 13 H 4.244360 4.862414 4.186345 2.175331 2.886758 14 H 3.998467 4.638759 4.209699 2.163621 2.239431 15 C 3.846931 3.030265 3.231019 3.967633 4.969562 16 C 3.933944 3.482838 2.956624 2.932424 4.023732 17 C 3.482834 3.933941 3.936008 3.265261 4.384568 18 C 3.030262 3.846924 4.665968 4.382336 5.457985 19 O 3.335787 3.335783 4.314795 4.716579 5.747836 20 H 4.737303 3.949963 2.641243 2.654214 3.639976 21 H 3.949955 4.737299 4.558123 3.355881 4.410438 22 O 4.615666 3.212098 3.324770 4.648353 5.519596 23 O 3.212091 4.615656 5.763803 5.327388 6.358383 11 12 13 14 15 11 H 0.000000 12 C 2.175331 0.000000 13 H 2.279157 1.123323 0.000000 14 H 2.886760 1.127622 1.797043 0.000000 15 C 3.987390 4.382338 4.591593 5.457986 0.000000 16 C 2.749897 3.265263 3.263403 4.384569 1.494187 17 C 3.263398 2.932427 2.749905 4.023736 2.305164 18 C 4.591587 3.967638 3.987400 4.969568 2.274253 19 O 4.912919 4.716583 4.912928 5.747840 1.409803 20 H 2.113746 3.355882 3.283366 4.410438 2.263115 21 H 3.283364 2.654216 2.113754 3.639981 3.379446 22 O 4.637329 5.327389 5.625360 6.358382 1.217885 23 O 5.625356 4.648359 4.637340 5.519604 3.406055 16 17 18 19 20 16 C 0.000000 17 C 1.354812 0.000000 18 C 2.305163 1.494187 0.000000 19 O 2.354511 2.354511 1.409803 0.000000 20 H 1.089930 2.222690 3.379446 3.379033 0.000000 21 H 2.222690 1.089930 2.263115 3.379033 2.769685 22 O 2.504928 3.507436 3.406055 2.242626 2.920652 23 O 3.507436 2.504928 1.217885 2.242626 4.566433 21 22 23 21 H 0.000000 22 O 4.566433 0.000000 23 O 2.920652 4.448918 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): 1.2207366 0.8156754 0.6298400 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 463.8802564014 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.745930220839E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005735349 0.000714014 0.004089687 2 6 0.000366833 0.000152520 -0.000150917 3 6 0.000366825 -0.000152547 -0.000150922 4 6 0.005735362 -0.000714034 0.004089686 5 1 0.000879473 0.000072499 0.000627398 6 1 -0.000108499 -0.000014987 -0.000111907 7 1 -0.000108501 0.000014985 -0.000111909 8 1 0.000879475 -0.000072502 0.000627395 9 6 0.002226277 -0.000007834 0.001049333 10 1 0.000261597 -0.000001858 -0.000356779 11 1 -0.000238327 0.000045157 0.000175514 12 6 0.002226221 0.000007845 0.001049270 13 1 -0.000238343 -0.000045162 0.000175509 14 1 0.000261592 0.000001865 -0.000356798 15 6 -0.002614018 0.000043037 -0.001597785 16 6 -0.005365846 0.000119717 -0.005050539 17 6 -0.005365843 -0.000119713 -0.005050534 18 6 -0.002614012 -0.000043027 -0.001597783 19 8 -0.000717377 0.000000008 0.001477759 20 1 -0.000310211 -0.000002127 -0.000237284 21 1 -0.000310211 0.000002128 -0.000237282 22 8 -0.000473915 -0.000110310 0.000824446 23 8 -0.000473899 0.000110326 0.000824441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735362 RMS 0.001895612 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 = 0.000000367 at pt 68 Maximum DWI gradient std dev = 0.004596324 at pt 71 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 = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561311 1.401366 0.431124 2 6 0 0.932484 0.722890 1.410823 3 6 0 0.932480 -0.722882 1.410828 4 6 0 1.561302 -1.401368 0.431132 5 1 0 1.461936 2.494594 0.337405 6 1 0 0.329531 1.234455 2.177238 7 1 0 0.329524 -1.234438 2.177246 8 1 0 1.461919 -2.494595 0.337420 9 6 0 2.514608 -0.761253 -0.508778 10 1 0 3.543719 -1.120146 -0.220055 11 1 0 2.337508 -1.138637 -1.552088 12 6 0 2.514615 0.761240 -0.508780 13 1 0 2.337520 1.138621 -1.552093 14 1 0 3.543728 1.120125 -0.220057 15 6 0 -1.439982 -1.137009 -0.284110 16 6 0 -0.354805 -0.677028 -1.202951 17 6 0 -0.354803 0.677026 -1.202952 18 6 0 -1.439979 1.137011 -0.284111 19 8 0 -2.085813 0.000002 0.242901 20 1 0 0.246238 -1.385018 -1.773372 21 1 0 0.246243 1.385014 -1.773373 22 8 0 -1.867039 -2.224664 0.058957 23 8 0 -1.867033 2.224668 0.058954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347429 0.000000 3 C 2.422329 1.445772 0.000000 4 C 2.802734 2.422329 1.347429 0.000000 5 H 1.101728 2.138102 3.432886 3.898355 0.000000 6 H 2.143375 1.101200 2.186801 3.393185 2.501055 7 H 3.393185 2.186801 1.101200 2.143375 4.309646 8 H 3.898355 3.432886 2.138102 1.101728 4.989189 9 C 2.543445 2.896665 2.487868 1.483904 3.524866 10 H 3.272919 3.588188 3.104218 2.105495 4.208435 11 H 3.314699 3.770705 3.305424 2.145853 4.187741 12 C 1.483904 2.487868 2.896664 2.543445 2.197426 13 H 2.145853 3.305424 3.770707 3.314701 2.485058 14 H 2.105495 3.104216 3.588185 3.272917 2.556127 15 C 3.995331 3.458412 2.944977 3.096637 4.689984 16 C 3.265184 3.232445 2.913939 2.620374 3.966412 17 C 2.620375 2.913937 3.232442 3.265181 2.996129 18 C 3.096641 2.944975 3.458407 3.995326 3.263499 19 O 3.911619 3.316131 3.316128 3.911613 4.338022 20 H 3.788557 3.879860 3.323926 2.567002 4.580905 21 H 2.566998 3.323920 3.879856 3.788555 2.676651 22 O 5.004018 4.284034 3.452566 3.545399 5.781955 23 O 3.545403 3.452562 4.284027 5.004012 3.351482 6 7 8 9 10 6 H 0.000000 7 H 2.468893 0.000000 8 H 4.309646 2.501055 0.000000 9 C 3.996510 3.494742 2.197426 0.000000 10 H 4.649964 4.011379 2.556126 1.127490 0.000000 11 H 4.855039 4.236639 2.485059 1.123512 1.797108 12 C 3.494742 3.996509 3.524866 1.522492 2.163799 13 H 4.236639 4.855041 4.187744 2.174716 2.886394 14 H 4.011378 4.649960 4.208433 2.163799 2.240270 15 C 3.848798 3.032972 3.263491 3.978751 4.984141 16 C 3.943064 3.493529 2.996128 2.953389 4.044864 17 C 3.493525 3.943062 3.966409 3.283907 4.403905 18 C 3.032968 3.848791 4.689976 4.392339 5.471390 19 O 3.331579 3.331574 4.338013 4.723177 5.758532 20 H 4.740875 3.954364 2.676656 2.670915 3.654631 21 H 3.954356 4.740871 4.580904 3.369146 4.422891 22 O 4.612758 3.208206 3.351473 4.654324 5.529386 23 O 3.208199 4.612748 5.781947 5.332619 6.367249 11 12 13 14 15 11 H 0.000000 12 C 2.174716 0.000000 13 H 2.277259 1.123512 0.000000 14 H 2.886395 1.127490 1.797108 0.000000 15 C 3.984621 4.392341 4.588660 5.471391 0.000000 16 C 2.753821 3.283909 3.266052 4.403907 1.494477 17 C 3.266048 2.953392 2.753829 4.044868 2.304909 18 C 4.588654 3.978755 3.984630 4.984147 2.274020 19 O 4.907571 4.723181 4.907579 5.758535 1.409834 20 H 2.117329 3.369147 3.284994 4.422891 2.263350 21 H 3.284992 2.670918 2.117337 3.654636 3.379625 22 O 4.631753 5.332620 5.620097 6.367249 1.217812 23 O 5.620093 4.654330 4.631764 5.529394 3.406015 16 17 18 19 20 16 C 0.000000 17 C 1.354054 0.000000 18 C 2.304909 1.494477 0.000000 19 O 2.354834 2.354834 1.409834 0.000000 20 H 1.089901 2.222309 3.379624 3.379660 0.000000 21 H 2.222309 1.089901 2.263350 3.379660 2.770032 22 O 2.504884 3.507004 3.406015 2.242953 2.920339 23 O 3.507004 2.504884 1.217812 2.242953 4.566528 21 22 23 21 H 0.000000 22 O 4.566528 0.000000 23 O 2.920339 4.449332 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): 1.2179173 0.8108977 0.6274956 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 463.3757124116 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.757877161342E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005169457 0.000560389 0.003623819 2 6 0.000515009 0.000117803 -0.000096581 3 6 0.000515001 -0.000117827 -0.000096586 4 6 0.005169471 -0.000560408 0.003623819 5 1 0.000784283 0.000047214 0.000559441 6 1 -0.000072046 -0.000011417 -0.000092374 7 1 -0.000072048 0.000011415 -0.000092376 8 1 0.000784285 -0.000047217 0.000559438 9 6 0.002168473 -0.000009668 0.001017197 10 1 0.000238499 -0.000002956 -0.000301026 11 1 -0.000190511 0.000039783 0.000169506 12 6 0.002168422 0.000009678 0.001017141 13 1 -0.000190526 -0.000039787 0.000169502 14 1 0.000238494 0.000002962 -0.000301042 15 6 -0.002403506 0.000025994 -0.001426917 16 6 -0.004924892 0.000090805 -0.004518752 17 6 -0.004924888 -0.000090801 -0.004518747 18 6 -0.002403502 -0.000025986 -0.001426914 19 8 -0.000762832 0.000000007 0.001172084 20 1 -0.000315282 0.000002004 -0.000255738 21 1 -0.000315282 -0.000002003 -0.000255736 22 8 -0.000588046 -0.000060203 0.000735423 23 8 -0.000588031 0.000060217 0.000735418 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169471 RMS 0.001718455 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 = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004786151 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36401 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574747 1.402681 0.440393 2 6 0 0.934038 0.723168 1.410722 3 6 0 0.934033 -0.723160 1.410726 4 6 0 1.574737 -1.402683 0.440401 5 1 0 1.485814 2.497454 0.354270 6 1 0 0.327542 1.234180 2.174724 7 1 0 0.327536 -1.234163 2.174732 8 1 0 1.485797 -2.497456 0.354285 9 6 0 2.520368 -0.761212 -0.506022 10 1 0 3.552277 -1.120601 -0.228669 11 1 0 2.331775 -1.137737 -1.547824 12 6 0 2.520375 0.761199 -0.506025 13 1 0 2.331786 1.137721 -1.547829 14 1 0 3.552285 1.120580 -0.228671 15 6 0 -1.446240 -1.136920 -0.287795 16 6 0 -0.367671 -0.676701 -1.214687 17 6 0 -0.367669 0.676699 -1.214687 18 6 0 -1.446237 1.136922 -0.287797 19 8 0 -2.087460 0.000002 0.245057 20 1 0 0.236316 -1.384998 -1.781589 21 1 0 0.236321 1.384994 -1.781590 22 8 0 -1.868367 -2.224799 0.060391 23 8 0 -1.868361 2.224803 0.060388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346768 0.000000 3 C 2.423069 1.446328 0.000000 4 C 2.805364 2.423069 1.346768 0.000000 5 H 1.101750 2.137437 3.434081 3.902101 0.000000 6 H 2.142852 1.101213 2.186939 3.393585 2.500301 7 H 3.393585 2.186939 1.101213 2.142852 4.310529 8 H 3.902101 3.434081 2.137437 1.101750 4.994909 9 C 2.544079 2.897195 2.488339 1.483718 3.525523 10 H 3.274939 3.597536 3.114607 2.106629 4.207186 11 H 3.313582 3.764257 3.298269 2.143908 4.189061 12 C 1.483718 2.488339 2.897194 2.544079 2.196590 13 H 2.143908 3.298269 3.764259 3.313584 2.486468 14 H 2.106629 3.114605 3.597533 3.274937 2.550668 15 C 4.013253 3.465633 2.953282 3.118847 4.713583 16 C 3.291824 3.247591 2.930765 2.653170 3.996535 17 C 2.653171 2.930763 3.247588 3.291822 3.035156 18 C 3.118851 2.953280 3.465627 4.013247 3.295484 19 O 3.926502 3.318311 3.318308 3.926496 4.360903 20 H 3.807855 3.888705 3.334024 2.594017 4.603974 21 H 2.594013 3.334018 3.888701 3.807853 2.713060 22 O 5.015780 4.285718 3.454240 3.560232 5.799704 23 O 3.560236 3.454236 4.285711 5.015774 3.378046 6 7 8 9 10 6 H 0.000000 7 H 2.468343 0.000000 8 H 4.310529 2.500301 0.000000 9 C 3.997058 3.495517 2.196590 0.000000 10 H 4.660494 4.023455 2.550667 1.127351 0.000000 11 H 4.847712 4.228912 2.486469 1.123696 1.797245 12 C 3.495517 3.997058 3.525523 1.522411 2.164005 13 H 4.228913 4.847713 4.189063 2.174138 2.886139 14 H 4.023454 4.660491 4.207184 2.164005 2.241181 15 C 3.851288 3.036409 3.295477 3.990334 4.998893 16 C 3.952581 3.504602 3.035154 2.974915 4.066358 17 C 3.504599 3.952578 3.996532 3.303113 4.423629 18 C 3.036406 3.851281 4.713576 4.402783 5.484984 19 O 3.328520 3.328515 4.360893 4.730290 5.769471 20 H 4.745611 3.960246 2.713064 2.689438 3.671112 21 H 3.960238 4.745607 4.603973 3.383807 4.436793 22 O 4.610527 3.205275 3.378037 4.660891 5.539511 23 O 3.205268 4.610517 5.799696 5.338357 6.376409 11 12 13 14 15 11 H 0.000000 12 C 2.174138 0.000000 13 H 2.275459 1.123696 0.000000 14 H 2.886141 1.127351 1.797245 0.000000 15 C 3.982596 4.402785 4.586411 5.484985 0.000000 16 C 2.758721 3.303115 3.269585 4.423630 1.494738 17 C 3.269580 2.974918 2.758729 4.066362 2.304704 18 C 4.586406 3.990339 3.982605 4.998899 2.273842 19 O 4.902908 4.730294 4.902916 5.769475 1.409853 20 H 2.122907 3.383807 3.287819 4.436793 2.263616 21 H 3.287818 2.689440 2.122914 3.671116 3.379716 22 O 4.627013 5.338358 5.615532 6.376409 1.217746 23 O 5.615529 4.660897 4.627024 5.539519 3.405965 16 17 18 19 20 16 C 0.000000 17 C 1.353401 0.000000 18 C 2.304704 1.494738 0.000000 19 O 2.355091 2.355091 1.409853 0.000000 20 H 1.089891 2.221885 3.379716 3.380156 0.000000 21 H 2.221885 1.089891 2.263616 3.380156 2.769992 22 O 2.504899 3.506653 3.405965 2.243178 2.920247 23 O 3.506653 2.504899 1.217746 2.243178 4.566531 21 22 23 21 H 0.000000 22 O 4.566531 0.000000 23 O 2.920247 4.449602 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): 1.2151849 0.8059639 0.6250636 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 462.8616602356 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.768725760573E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-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 0.004676112 0.000443017 0.003226628 2 6 0.000656613 0.000092329 -0.000031834 3 6 0.000656605 -0.000092350 -0.000031841 4 6 0.004676126 -0.000443033 0.003226630 5 1 0.000698105 0.000028671 0.000497733 6 1 -0.000041124 -0.000009181 -0.000074413 7 1 -0.000041126 0.000009179 -0.000074416 8 1 0.000698107 -0.000028673 0.000497731 9 6 0.002098367 -0.000011326 0.000984673 10 1 0.000218585 -0.000003503 -0.000253624 11 1 -0.000150508 0.000035170 0.000162632 12 6 0.002098319 0.000011334 0.000984624 13 1 -0.000150521 -0.000035173 0.000162629 14 1 0.000218580 0.000003508 -0.000253638 15 6 -0.002216693 0.000014380 -0.001280222 16 6 -0.004541921 0.000069048 -0.004069901 17 6 -0.004541920 -0.000069043 -0.004069897 18 6 -0.002216690 -0.000014372 -0.001280220 19 8 -0.000805260 0.000000006 0.000916002 20 1 -0.000317187 0.000004368 -0.000267240 21 1 -0.000317188 -0.000004367 -0.000267239 22 8 -0.000677698 -0.000020676 0.000647602 23 8 -0.000677683 0.000020689 0.000647599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676126 RMS 0.001567221 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 = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.004904217 at pt 71 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 = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588082 1.403820 0.449445 2 6 0 0.936142 0.723397 1.410819 3 6 0 0.936138 -0.723389 1.410823 4 6 0 1.588073 -1.403822 0.449453 5 1 0 1.509097 2.499926 0.370693 6 1 0 0.326407 1.233935 2.172569 7 1 0 0.326400 -1.233918 2.172577 8 1 0 1.509080 -2.499927 0.370708 9 6 0 2.526457 -0.761178 -0.503104 10 1 0 3.560885 -1.121079 -0.236596 11 1 0 2.326783 -1.136883 -1.543329 12 6 0 2.526463 0.761164 -0.503107 13 1 0 2.326794 1.136867 -1.543334 14 1 0 3.560894 1.121059 -0.236598 15 6 0 -1.452574 -1.136853 -0.291428 16 6 0 -0.380687 -0.676419 -1.226310 17 6 0 -0.380684 0.676417 -1.226311 18 6 0 -1.452571 1.136855 -0.291429 19 8 0 -2.089346 0.000002 0.246898 20 1 0 0.225369 -1.384832 -1.790864 21 1 0 0.225374 1.384828 -1.790865 22 8 0 -1.869992 -2.224868 0.061765 23 8 0 -1.869986 2.224872 0.061762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346195 0.000000 3 C 2.423695 1.446786 0.000000 4 C 2.807642 2.423695 1.346195 0.000000 5 H 1.101766 2.136865 3.435100 3.905340 0.000000 6 H 2.142392 1.101222 2.187040 3.393920 2.499649 7 H 3.393920 2.187040 1.101222 2.142392 4.311282 8 H 3.905340 3.435100 2.136865 1.101766 4.999853 9 C 2.544624 2.897614 2.488707 1.483550 3.526094 10 H 3.276846 3.606292 3.124331 2.107746 4.205985 11 H 3.312400 3.757860 3.291183 2.141991 4.190282 12 C 1.483550 2.488707 2.897613 2.544624 2.195872 13 H 2.141991 3.291183 3.757861 3.312402 2.487983 14 H 2.107746 3.124330 3.606290 3.276844 2.545574 15 C 4.031067 3.473347 2.962188 3.140973 4.736672 16 C 3.318373 3.263123 2.948000 2.685760 4.026272 17 C 2.685761 2.947998 3.263120 3.318370 3.073577 18 C 3.140977 2.962186 3.473342 4.031062 3.326837 19 O 3.941473 3.321384 3.321381 3.941467 4.383347 20 H 3.827865 3.898795 3.345669 2.622278 4.627270 21 H 2.622274 3.345663 3.898791 3.827863 2.750222 22 O 5.027519 4.287961 3.456698 3.575281 5.816989 23 O 3.575285 3.456694 4.287953 5.027514 3.404305 6 7 8 9 10 6 H 0.000000 7 H 2.467853 0.000000 8 H 4.311282 2.499649 0.000000 9 C 3.997490 3.496142 2.195872 0.000000 10 H 4.670334 4.034692 2.545573 1.127207 0.000000 11 H 4.840473 4.221245 2.487984 1.123874 1.797445 12 C 3.496141 3.997489 3.526094 1.522342 2.164231 13 H 4.221245 4.840475 4.190284 2.173595 2.885977 14 H 4.034691 4.670331 4.205984 2.164231 2.242138 15 C 3.854437 3.040640 3.326829 4.002328 5.013784 16 C 3.962551 3.516136 3.073575 2.996948 4.088183 17 C 3.516132 3.962548 4.026269 3.322827 4.443703 18 C 3.040637 3.854430 4.736665 4.413615 5.498729 19 O 3.326659 3.326655 4.383338 4.737884 5.780632 20 H 4.751521 3.967600 2.750226 2.709664 3.689307 21 H 3.967592 4.751517 4.627269 3.399802 4.452074 22 O 4.609011 3.203381 3.404296 4.668001 5.549936 23 O 3.203374 4.609000 5.816981 5.344556 6.385826 11 12 13 14 15 11 H 0.000000 12 C 2.173595 0.000000 13 H 2.273749 1.123874 0.000000 14 H 2.885979 1.127207 1.797445 0.000000 15 C 3.981306 4.413617 4.584833 5.498730 0.000000 16 C 2.764583 3.322829 3.273983 4.443704 1.494974 17 C 3.273979 2.996951 2.764590 4.088187 2.304540 18 C 4.584829 4.002333 3.981315 5.013789 2.273708 19 O 4.898940 4.737887 4.898948 5.780635 1.409863 20 H 2.130421 3.399802 3.291842 4.452073 2.263912 21 H 3.291841 2.709666 2.130428 3.689311 3.379748 22 O 4.623090 5.344557 5.611650 6.385825 1.217686 23 O 5.611647 4.668007 4.623100 5.549944 3.405902 16 17 18 19 20 16 C 0.000000 17 C 1.352836 0.000000 18 C 2.304540 1.494974 0.000000 19 O 2.355293 2.355293 1.409863 0.000000 20 H 1.089896 2.221434 3.379748 3.380554 0.000000 21 H 2.221434 1.089896 2.263912 3.380554 2.769660 22 O 2.504967 3.506370 3.405902 2.243310 2.920348 23 O 3.506370 2.504967 1.217686 2.243310 4.566476 21 22 23 21 H 0.000000 22 O 4.566476 0.000000 23 O 2.920348 4.449740 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): 1.2125213 0.8008852 0.6225493 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 462.3381950255 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.778635299371E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004246312 0.000351714 0.002888295 2 6 0.000787142 0.000073041 0.000042055 3 6 0.000787133 -0.000073060 0.000042047 4 6 0.004246328 -0.000351729 0.002888299 5 1 0.000621579 0.000015432 0.000442797 6 1 -0.000014520 -0.000007673 -0.000057417 7 1 -0.000014523 0.000007671 -0.000057420 8 1 0.000621581 -0.000015434 0.000442795 9 6 0.002019873 -0.000012436 0.000950752 10 1 0.000201289 -0.000003788 -0.000213850 11 1 -0.000117484 0.000031236 0.000155201 12 6 0.002019831 0.000012441 0.000950710 13 1 -0.000117495 -0.000031239 0.000155199 14 1 0.000201285 0.000003793 -0.000213862 15 6 -0.002054107 0.000006712 -0.001158502 16 6 -0.004209629 0.000052441 -0.003691477 17 6 -0.004209628 -0.000052435 -0.003691474 18 6 -0.002054104 -0.000006705 -0.001158500 19 8 -0.000839147 0.000000005 0.000706659 20 1 -0.000316912 0.000005602 -0.000273304 21 1 -0.000316913 -0.000005601 -0.000273304 22 8 -0.000743952 0.000008946 0.000562152 23 8 -0.000743938 -0.000008934 0.000562150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246328 RMS 0.001438375 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 = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004935500 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.88162 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601286 1.404803 0.458280 2 6 0 0.938834 0.723586 1.411172 3 6 0 0.938830 -0.723578 1.411176 4 6 0 1.601277 -1.404805 0.458288 5 1 0 1.531683 2.502040 0.386603 6 1 0 0.326153 1.233709 2.170842 7 1 0 0.326147 -1.233693 2.170850 8 1 0 1.531666 -2.502041 0.386617 9 6 0 2.532823 -0.761149 -0.500044 10 1 0 3.569516 -1.121571 -0.243857 11 1 0 2.322502 -1.136070 -1.538639 12 6 0 2.532829 0.761136 -0.500047 13 1 0 2.322513 1.136054 -1.538644 14 1 0 3.569524 1.121551 -0.243860 15 6 0 -1.458978 -1.136802 -0.295019 16 6 0 -0.393839 -0.676175 -1.237830 17 6 0 -0.393837 0.676173 -1.237831 18 6 0 -1.458975 1.136805 -0.295020 19 8 0 -2.091466 0.000002 0.248442 20 1 0 0.213463 -1.384563 -1.801106 21 1 0 0.213468 1.384558 -1.801107 22 8 0 -1.871893 -2.224879 0.063054 23 8 0 -1.871887 2.224883 0.063052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345697 0.000000 3 C 2.424224 1.447164 0.000000 4 C 2.809607 2.424224 1.345697 0.000000 5 H 1.101776 2.136377 3.435962 3.908121 0.000000 6 H 2.141986 1.101228 2.187107 3.394192 2.499094 7 H 3.394192 2.187107 1.101228 2.141986 4.311908 8 H 3.908121 3.435962 2.136377 1.101776 5.004081 9 C 2.545092 2.897928 2.488973 1.483398 3.526588 10 H 3.278642 3.614445 3.133375 2.108837 4.204854 11 H 3.311174 3.751565 3.284221 2.140118 4.191395 12 C 1.483398 2.488973 2.897928 2.545092 2.195265 13 H 2.140118 3.284222 3.751567 3.311176 2.489559 14 H 2.108837 3.133374 3.614443 3.278640 2.540872 15 C 4.048757 3.481614 2.971757 3.162983 4.759184 16 C 3.344815 3.279110 2.965719 2.718126 4.055547 17 C 2.718127 2.965717 3.279107 3.344812 3.111302 18 C 3.162987 2.971755 3.481608 4.048752 3.357456 19 O 3.956503 3.325392 3.325389 3.956497 4.405279 20 H 3.848563 3.910138 3.358841 2.651659 4.650747 21 H 2.651656 3.358835 3.910134 3.848561 2.787925 22 O 5.039223 4.290811 3.459986 3.590493 5.833762 23 O 3.590497 3.459982 4.290803 5.039218 3.430130 6 7 8 9 10 6 H 0.000000 7 H 2.467402 0.000000 8 H 4.311908 2.499094 0.000000 9 C 3.997810 3.496626 2.195265 0.000000 10 H 4.679479 4.045099 2.540871 1.127062 0.000000 11 H 4.833375 4.213701 2.489560 1.124046 1.797697 12 C 3.496626 3.997810 3.526589 1.522285 2.164472 13 H 4.213701 4.833377 4.191397 2.173086 2.885890 14 H 4.045098 4.679476 4.204853 2.164472 2.243122 15 C 3.858301 3.045746 3.357449 4.014676 5.028777 16 C 3.973046 3.528216 3.111300 3.019420 4.110297 17 C 3.528213 3.973043 4.055545 3.342987 4.464083 18 C 3.045743 3.858294 4.759177 4.424784 5.512585 19 O 3.326039 3.326035 4.405270 4.745906 5.791977 20 H 4.758615 3.976417 2.787929 2.731453 3.709080 21 H 3.976409 4.758611 4.650746 3.417050 4.468643 22 O 4.608255 3.202598 3.430121 4.675587 5.560613 23 O 3.202591 4.608245 5.833754 5.351162 6.395453 11 12 13 14 15 11 H 0.000000 12 C 2.173086 0.000000 13 H 2.272124 1.124046 0.000000 14 H 2.885892 1.127062 1.797697 0.000000 15 C 3.980727 4.424786 4.583902 5.512587 0.000000 16 C 2.771371 3.342989 3.279212 4.464084 1.495190 17 C 3.279209 3.019423 2.771378 4.110301 2.304409 18 C 4.583898 4.014681 3.980735 5.028783 2.273607 19 O 4.895654 4.745910 4.895661 5.791980 1.409863 20 H 2.139786 3.417050 3.297042 4.468642 2.264232 21 H 3.297041 2.731455 2.139792 3.709084 3.379739 22 O 4.619944 5.351163 5.608418 6.395453 1.217632 23 O 5.608415 4.675592 4.619954 5.560620 3.405824 16 17 18 19 20 16 C 0.000000 17 C 1.352348 0.000000 18 C 2.304409 1.495190 0.000000 19 O 2.355453 2.355453 1.409863 0.000000 20 H 1.089912 2.220974 3.379739 3.380882 0.000000 21 H 2.220974 1.089912 2.264232 3.380882 2.769121 22 O 2.505081 3.506146 3.405824 2.243364 2.920606 23 O 3.506146 2.505081 1.217632 2.243363 4.566385 21 22 23 21 H 0.000000 22 O 4.566385 0.000000 23 O 2.920606 4.449763 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): 1.2099067 0.7956767 0.6199605 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 461.8056518873 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.787743423368E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003871361 0.000279551 0.002599738 2 6 0.000904362 0.000057972 0.000122723 3 6 0.000904356 -0.000057990 0.000122716 4 6 0.003871376 -0.000279564 0.002599743 5 1 0.000554340 0.000006234 0.000394415 6 1 0.000008569 -0.000006550 -0.000041127 7 1 0.000008567 0.000006549 -0.000041129 8 1 0.000554342 -0.000006236 0.000394414 9 6 0.001935694 -0.000012936 0.000915116 10 1 0.000186097 -0.000003926 -0.000180714 11 1 -0.000090451 0.000027842 0.000147464 12 6 0.001935656 0.000012940 0.000915080 13 1 -0.000090461 -0.000027844 0.000147462 14 1 0.000186093 0.000003930 -0.000180725 15 6 -0.001913491 0.000001794 -0.001059235 16 6 -0.003921015 0.000039612 -0.003372157 17 6 -0.003921014 -0.000039605 -0.003372154 18 6 -0.001913488 -0.000001788 -0.001059232 19 8 -0.000861854 0.000000004 0.000538517 20 1 -0.000315041 0.000006181 -0.000275077 21 1 -0.000315042 -0.000006180 -0.000275077 22 8 -0.000789483 0.000029877 0.000479621 23 8 -0.000789471 -0.000029866 0.000479620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921015 RMS 0.001328441 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 = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004878533 at pt 71 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 = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614329 1.405646 0.466904 2 6 0 0.942135 0.723741 1.411836 3 6 0 0.942130 -0.723733 1.411840 4 6 0 1.614320 -1.405648 0.466912 5 1 0 1.553502 2.503827 0.401951 6 1 0 0.326806 1.233499 2.169614 7 1 0 0.326800 -1.233483 2.169623 8 1 0 1.553486 -2.503829 0.401965 9 6 0 2.539410 -0.761126 -0.496865 10 1 0 3.578138 -1.122070 -0.250484 11 1 0 2.318891 -1.135298 -1.533795 12 6 0 2.539416 0.761113 -0.496868 13 1 0 2.318901 1.135282 -1.533800 14 1 0 3.578146 1.122049 -0.250487 15 6 0 -1.465448 -1.136763 -0.298584 16 6 0 -0.407114 -0.675963 -1.249258 17 6 0 -0.407112 0.675962 -1.249258 18 6 0 -1.465445 1.136766 -0.298586 19 8 0 -2.093799 0.000002 0.249715 20 1 0 0.200674 -1.384226 -1.812212 21 1 0 0.200679 1.384221 -1.812213 22 8 0 -1.874043 -2.224844 0.064235 23 8 0 -1.874037 2.224848 0.064232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345264 0.000000 3 C 2.424668 1.447475 0.000000 4 C 2.811294 2.424668 1.345264 0.000000 5 H 1.101781 2.135965 3.436685 3.910488 0.000000 6 H 2.141628 1.101231 2.187145 3.394405 2.498630 7 H 3.394405 2.187145 1.101231 2.141628 4.312418 8 H 3.910488 3.436685 2.135965 1.101781 5.007657 9 C 2.545492 2.898148 2.489148 1.483262 3.527011 10 H 3.280326 3.621994 3.141740 2.109895 4.203802 11 H 3.309925 3.745427 3.277441 2.138302 4.192394 12 C 1.483262 2.489148 2.898148 2.545492 2.194756 13 H 2.138302 3.277442 3.745428 3.309926 2.491161 14 H 2.109894 3.141739 3.621992 3.280325 2.536566 15 C 4.066306 3.490483 2.982043 3.184847 4.781079 16 C 3.371133 3.295613 2.983988 2.750249 4.084308 17 C 2.750250 2.983986 3.295610 3.371131 3.148268 18 C 3.184851 2.982041 3.490477 4.066301 3.387278 19 O 3.971551 3.330348 3.330345 3.971546 4.426638 20 H 3.869906 3.922725 3.373502 2.682025 4.674357 21 H 2.682021 3.373497 3.922721 3.869904 2.825981 22 O 5.050875 4.294303 3.464131 3.605815 5.849995 23 O 3.605819 3.464127 4.294295 5.050869 3.455417 6 7 8 9 10 6 H 0.000000 7 H 2.466982 0.000000 8 H 4.312418 2.498630 0.000000 9 C 3.998032 3.496987 2.194756 0.000000 10 H 4.687935 4.054692 2.536565 1.126915 0.000000 11 H 4.826473 4.206348 2.491162 1.124214 1.797989 12 C 3.496987 3.998032 3.527011 1.522240 2.164723 13 H 4.206349 4.826474 4.192395 2.172608 2.885864 14 H 4.054692 4.687933 4.203801 2.164723 2.244119 15 C 3.862943 3.051811 3.387271 4.027320 5.043836 16 C 3.984140 3.540932 3.148267 3.042261 4.132649 17 C 3.540928 3.984137 4.084306 3.363526 4.484716 18 C 3.051808 3.862935 4.781072 4.436234 5.526516 19 O 3.326689 3.326684 4.426629 4.754296 5.803457 20 H 4.766900 3.986682 2.825985 2.754646 3.730278 21 H 3.986674 4.766895 4.674357 3.435450 4.486392 22 O 4.608307 3.202992 3.455409 4.683574 5.571484 23 O 3.202986 4.608297 5.849988 5.358114 6.405241 11 12 13 14 15 11 H 0.000000 12 C 2.172608 0.000000 13 H 2.270580 1.124214 0.000000 14 H 2.885866 1.126915 1.797989 0.000000 15 C 3.980825 4.436236 4.583584 5.526517 0.000000 16 C 2.779038 3.363527 3.285229 4.484717 1.495389 17 C 3.285226 3.042263 2.779044 4.132652 2.304306 18 C 4.583580 4.027324 3.980833 5.043841 2.273529 19 O 4.893020 4.754299 4.893027 5.803461 1.409856 20 H 2.150888 3.435450 3.303380 4.486392 2.264568 21 H 3.303379 2.754648 2.150895 3.730282 3.379706 22 O 4.617521 5.358115 5.605795 6.405240 1.217582 23 O 5.605792 4.683579 4.617530 5.571491 3.405732 16 17 18 19 20 16 C 0.000000 17 C 1.351925 0.000000 18 C 2.304306 1.495389 0.000000 19 O 2.355580 2.355580 1.409856 0.000000 20 H 1.089935 2.220516 3.379706 3.381159 0.000000 21 H 2.220516 1.089935 2.264568 3.381159 2.768447 22 O 2.505229 3.505969 3.405732 2.243354 2.920983 23 O 3.505969 2.505229 1.217582 2.243354 4.566276 21 22 23 21 H 0.000000 22 O 4.566276 0.000000 23 O 2.920983 4.449691 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): 1.2073216 0.7903556 0.6173069 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 461.2645907669 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.796166286739E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003543134 0.000221915 0.002352741 2 6 0.001007586 0.000045868 0.000207338 3 6 0.001007580 -0.000045883 0.000207332 4 6 0.003543149 -0.000221928 0.002352748 5 1 0.000495512 0.000000052 0.000351992 6 1 0.000028716 -0.000005634 -0.000025499 7 1 0.000028714 0.000005632 -0.000025501 8 1 0.000495514 -0.000000054 0.000351991 9 6 0.001847849 -0.000012909 0.000877983 10 1 0.000172587 -0.000003961 -0.000153169 11 1 -0.000068433 0.000024869 0.000139621 12 6 0.001847816 0.000012912 0.000877952 13 1 -0.000068441 -0.000024871 0.000139620 14 1 0.000172583 0.000003964 -0.000153178 15 6 -0.001791476 -0.000001241 -0.000978703 16 6 -0.003669450 0.000029606 -0.003101789 17 6 -0.003669450 -0.000029600 -0.003101787 18 6 -0.001791473 0.000001247 -0.000978701 19 8 -0.000872753 0.000000004 0.000405168 20 1 -0.000311916 0.000006421 -0.000273483 21 1 -0.000311916 -0.000006420 -0.000273483 22 8 -0.000817722 0.000043612 0.000400403 23 8 -0.000817711 -0.000043602 0.000400403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669450 RMS 0.001234214 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004742204 at pt 71 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 = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627184 1.406364 0.475321 2 6 0 0.946051 0.723869 1.412861 3 6 0 0.946047 -0.723861 1.412865 4 6 0 1.627175 -1.406365 0.475329 5 1 0 1.574511 2.505323 0.416706 6 1 0 0.328383 1.233303 2.168951 7 1 0 0.328376 -1.233286 2.168959 8 1 0 1.574494 -2.505324 0.416721 9 6 0 2.546163 -0.761108 -0.493591 10 1 0 3.586719 -1.122568 -0.256518 11 1 0 2.315900 -1.134567 -1.528834 12 6 0 2.546169 0.761095 -0.493595 13 1 0 2.315910 1.134550 -1.528840 14 1 0 3.586727 1.122548 -0.256521 15 6 0 -1.471978 -1.136733 -0.302141 16 6 0 -0.420497 -0.675779 -1.260600 17 6 0 -0.420494 0.675778 -1.260601 18 6 0 -1.471974 1.136736 -0.302142 19 8 0 -2.096320 0.000002 0.250748 20 1 0 0.187083 -1.383851 -1.824074 21 1 0 0.187087 1.383847 -1.824075 22 8 0 -1.876411 -2.224772 0.065284 23 8 0 -1.876405 2.224776 0.065281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344887 0.000000 3 C 2.425035 1.447730 0.000000 4 C 2.812729 2.425035 1.344887 0.000000 5 H 1.101781 2.135618 3.437284 3.912482 0.000000 6 H 2.141313 1.101231 2.187159 3.394564 2.498246 7 H 3.394564 2.187159 1.101231 2.141313 4.312823 8 H 3.912482 3.437284 2.135618 1.101781 5.010647 9 C 2.545829 2.898288 2.489244 1.483140 3.527367 10 H 3.281898 3.628950 3.149437 2.110913 4.202833 11 H 3.308669 3.739497 3.270898 2.136559 4.193278 12 C 1.483140 2.489244 2.898288 2.545829 2.194334 13 H 2.136559 3.270898 3.739498 3.308670 2.492758 14 H 2.110913 3.149436 3.628948 3.281897 2.532650 15 C 4.083698 3.499991 2.993084 3.206541 4.802333 16 C 3.397313 3.312682 3.002861 2.782115 4.112520 17 C 2.782116 3.002858 3.312679 3.397311 3.184437 18 C 3.206545 2.993082 3.499985 4.083693 3.416262 19 O 3.986574 3.336243 3.336239 3.986568 4.447378 20 H 3.891838 3.936529 3.389600 2.713231 4.698056 21 H 2.713228 3.389594 3.936525 3.891837 2.864219 22 O 5.062455 4.298457 3.469146 3.621193 5.865675 23 O 3.621197 3.469143 4.298450 5.062449 3.480090 6 7 8 9 10 6 H 0.000000 7 H 2.466589 0.000000 8 H 4.312822 2.498246 0.000000 9 C 3.998169 3.497243 2.194334 0.000000 10 H 4.695719 4.063495 2.532649 1.126771 0.000000 11 H 4.819818 4.199247 2.492758 1.124376 1.798309 12 C 3.497243 3.998169 3.527367 1.522202 2.164979 13 H 4.199247 4.819820 4.193279 2.172159 2.885886 14 H 4.063495 4.695717 4.202831 2.164979 2.245115 15 C 3.868419 3.058910 3.416255 4.040199 5.058922 16 C 3.995903 3.554364 3.184436 3.065396 4.155187 17 C 3.554361 3.995900 4.112517 3.384376 4.505551 18 C 3.058907 3.868411 4.802326 4.447909 5.540479 19 O 3.328621 3.328616 4.447369 4.762981 5.815016 20 H 4.776370 3.998368 2.864223 2.779074 3.752736 21 H 3.998360 4.776366 4.698055 3.454889 4.505202 22 O 4.609209 3.204618 3.480081 4.691888 5.582490 23 O 3.204611 4.609198 5.865668 5.365347 6.415137 11 12 13 14 15 11 H 0.000000 12 C 2.172159 0.000000 13 H 2.269117 1.124376 0.000000 14 H 2.885888 1.126771 1.798309 0.000000 15 C 3.981558 4.447911 4.583843 5.540480 0.000000 16 C 2.787526 3.384377 3.291985 4.505552 1.495572 17 C 3.291983 3.065399 2.787532 4.155190 2.304226 18 C 4.583839 4.040203 3.981565 5.058927 2.273469 19 O 4.890997 4.762984 4.891003 5.815020 1.409843 20 H 2.163602 3.454889 3.310803 4.505201 2.264912 21 H 3.310803 2.779076 2.163608 3.752739 3.379660 22 O 4.615759 5.365348 5.603734 6.415137 1.217536 23 O 5.603731 4.691894 4.615768 5.582497 3.405628 16 17 18 19 20 16 C 0.000000 17 C 1.351557 0.000000 18 C 2.304226 1.495572 0.000000 19 O 2.355683 2.355683 1.409843 0.000000 20 H 1.089964 2.220073 3.379660 3.381400 0.000000 21 H 2.220072 1.089964 2.264913 3.381400 2.767698 22 O 2.505401 3.505831 3.405628 2.243296 2.921442 23 O 3.505831 2.505401 1.217536 2.243296 4.566161 21 22 23 21 H 0.000000 22 O 4.566161 0.000000 23 O 2.921443 4.449547 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): 1.2047478 0.7849407 0.6145988 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 460.7157560412 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.804000218765E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.51D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003254294 0.000175656 0.002140075 2 6 0.001097072 0.000035944 0.000293069 3 6 0.001097068 -0.000035957 0.000293065 4 6 0.003254309 -0.000175667 0.002140083 5 1 0.000444047 -0.000003906 0.000314789 6 1 0.000046328 -0.000004844 -0.000010585 7 1 0.000046326 0.000004843 -0.000010587 8 1 0.000444049 0.000003905 0.000314789 9 6 0.001757992 -0.000012502 0.000839846 10 1 0.000160426 -0.000003905 -0.000130231 11 1 -0.000050537 0.000022221 0.000131817 12 6 0.001757962 0.000012503 0.000839818 13 1 -0.000050543 -0.000022224 0.000131815 14 1 0.000160422 0.000003908 -0.000130238 15 6 -0.001684654 -0.000003000 -0.000913128 16 6 -0.003448802 0.000021750 -0.002871409 17 6 -0.003448802 -0.000021744 -0.002871408 18 6 -0.001684653 0.000003006 -0.000913126 19 8 -0.000872453 0.000000003 0.000300352 20 1 -0.000307724 0.000006510 -0.000269277 21 1 -0.000307725 -0.000006509 -0.000269277 22 8 -0.000832207 0.000051708 0.000324874 23 8 -0.000832197 -0.000051699 0.000324875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448802 RMS 0.001152879 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 = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004542788 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65804 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639828 1.406968 0.483535 2 6 0 0.950583 0.723973 1.414287 3 6 0 0.950578 -0.723965 1.414291 4 6 0 1.639819 -1.406970 0.483543 5 1 0 1.594682 2.506558 0.430851 6 1 0 0.330889 1.233119 2.168908 7 1 0 0.330882 -1.233103 2.168916 8 1 0 1.594666 -2.506560 0.430866 9 6 0 2.553029 -0.761093 -0.490248 10 1 0 3.595227 -1.123059 -0.261998 11 1 0 2.313480 -1.133876 -1.523794 12 6 0 2.553035 0.761079 -0.490251 13 1 0 2.313490 1.133860 -1.523800 14 1 0 3.595235 1.123039 -0.262002 15 6 0 -1.478562 -1.136709 -0.305702 16 6 0 -0.433974 -0.675619 -1.271867 17 6 0 -0.433972 0.675617 -1.271868 18 6 0 -1.478558 1.136711 -0.305703 19 8 0 -2.098999 0.000002 0.251572 20 1 0 0.172773 -1.383462 -1.836582 21 1 0 0.172778 1.383458 -1.836583 22 8 0 -1.878969 -2.224674 0.066183 23 8 0 -1.878963 2.224678 0.066180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344559 0.000000 3 C 2.425334 1.447937 0.000000 4 C 2.813937 2.425334 1.344559 0.000000 5 H 1.101777 2.135327 3.437776 3.914143 0.000000 6 H 2.141034 1.101229 2.187153 3.394676 2.497932 7 H 3.394676 2.187153 1.101229 2.141034 4.313134 8 H 3.914143 3.437776 2.135327 1.101777 5.013118 9 C 2.546110 2.898362 2.489276 1.483030 3.527661 10 H 3.283358 3.635327 3.156484 2.111885 4.201945 11 H 3.307426 3.733820 3.264640 2.134901 4.194052 12 C 1.483030 2.489276 2.898362 2.546110 2.193984 13 H 2.134901 3.264641 3.733821 3.307427 2.494323 14 H 2.111885 3.156483 3.635325 3.283357 2.529108 15 C 4.100919 3.510162 3.004905 3.228041 4.822938 16 C 3.423341 3.330357 3.022378 2.813709 4.140162 17 C 2.813709 3.022376 3.330354 3.423338 3.219787 18 C 3.228044 3.004903 3.510157 4.100914 3.444386 19 O 4.001523 3.343051 3.343048 4.001517 4.467465 20 H 3.914294 3.951509 3.407066 2.745134 4.721794 21 H 2.745130 3.407060 3.951505 3.914292 2.902486 22 O 5.073947 4.303285 3.475034 3.636578 5.880798 23 O 3.636582 3.475030 4.303278 5.073941 3.504090 6 7 8 9 10 6 H 0.000000 7 H 2.466222 0.000000 8 H 4.313134 2.497932 0.000000 9 C 3.998237 3.497411 2.193984 0.000000 10 H 4.702849 4.071536 2.529107 1.126630 0.000000 11 H 4.813459 4.192452 2.494324 1.124531 1.798645 12 C 3.497411 3.998237 3.527661 1.522172 2.165235 13 H 4.192452 4.813460 4.194053 2.171740 2.885945 14 H 4.071535 4.702847 4.201944 2.165235 2.246098 15 C 3.874776 3.067102 3.444379 4.053254 5.073995 16 C 4.008396 3.568583 3.219786 3.088757 4.177858 17 C 3.568580 4.008393 4.140160 3.405472 4.526535 18 C 3.067099 3.874769 4.822931 4.459755 5.554437 19 O 3.331833 3.331828 4.467456 4.771889 5.826597 20 H 4.787009 4.011437 2.902490 2.804564 3.776284 21 H 4.011429 4.787005 4.721793 3.475243 4.524943 22 O 4.610993 3.207513 3.504082 4.700456 5.593575 23 O 3.207507 4.610983 5.880791 5.372801 6.425091 11 12 13 14 15 11 H 0.000000 12 C 2.171740 0.000000 13 H 2.267736 1.124531 0.000000 14 H 2.885946 1.126630 1.798645 0.000000 15 C 3.982881 4.459756 4.584638 5.554438 0.000000 16 C 2.796779 3.405473 3.299431 4.526536 1.495742 17 C 3.299428 3.088760 2.796784 4.177861 2.304164 18 C 4.584634 4.053258 3.982888 5.074000 2.273420 19 O 4.889538 4.771893 4.889544 5.826601 1.409826 20 H 2.177787 3.475243 3.319249 4.524942 2.265257 21 H 3.319249 2.804566 2.177793 3.776287 3.379609 22 O 4.614596 5.372802 5.602188 6.425091 1.217494 23 O 5.602185 4.700461 4.614605 5.593582 3.405516 16 17 18 19 20 16 C 0.000000 17 C 1.351236 0.000000 18 C 2.304164 1.495742 0.000000 19 O 2.355767 2.355767 1.409826 0.000000 20 H 1.089994 2.219651 3.379609 3.381613 0.000000 21 H 2.219651 1.089994 2.265257 3.381614 2.766920 22 O 2.505586 3.505722 3.405516 2.243204 2.921951 23 O 3.505722 2.505586 1.217494 2.243204 4.566048 21 22 23 21 H 0.000000 22 O 4.566048 0.000000 23 O 2.921951 4.449351 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): 1.2021696 0.7794508 0.6118466 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 460.1600270573 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.811324180185E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.75D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.48D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002998486 0.000138509 0.001955582 2 6 0.001173541 0.000027704 0.000377381 3 6 0.001173539 -0.000027716 0.000377378 4 6 0.002998500 -0.000138519 0.001955590 5 1 0.000398904 -0.000006244 0.000282067 6 1 0.000061729 -0.000004148 0.000003513 7 1 0.000061728 0.000004147 0.000003512 8 1 0.000398906 0.000006243 0.000282067 9 6 0.001667511 -0.000011850 0.000801243 10 1 0.000149367 -0.000003768 -0.000111042 11 1 -0.000035993 0.000019834 0.000124150 12 6 0.001667485 0.000011850 0.000801219 13 1 -0.000035998 -0.000019836 0.000124148 14 1 0.000149363 0.000003770 -0.000111048 15 6 -0.001590037 -0.000003902 -0.000859194 16 6 -0.003253566 0.000015562 -0.002673255 17 6 -0.003253567 -0.000015556 -0.002673255 18 6 -0.001590035 0.000003908 -0.000859193 19 8 -0.000862277 0.000000003 0.000218435 20 1 -0.000302573 0.000006544 -0.000263073 21 1 -0.000302573 -0.000006543 -0.000263073 22 8 -0.000836224 0.000055601 0.000253423 23 8 -0.000836216 -0.000055593 0.000253425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253567 RMS 0.001082047 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 = 0.000000112 at pt 68 Maximum DWI gradient std dev = 0.004300777 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91685 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652244 1.407471 0.491554 2 6 0 0.955719 0.724057 1.416145 3 6 0 0.955714 -0.724049 1.416150 4 6 0 1.652235 -1.407473 0.491562 5 1 0 1.614004 2.507566 0.444376 6 1 0 0.334322 1.232949 2.169530 7 1 0 0.334315 -1.232933 2.169537 8 1 0 1.613988 -2.507568 0.444390 9 6 0 2.559958 -0.761080 -0.486856 10 1 0 3.603635 -1.123537 -0.266966 11 1 0 2.311582 -1.133228 -1.518708 12 6 0 2.559964 0.761067 -0.486860 13 1 0 2.311592 1.133212 -1.518714 14 1 0 3.603643 1.123517 -0.266970 15 6 0 -1.485192 -1.136688 -0.309280 16 6 0 -0.447531 -0.675479 -1.283065 17 6 0 -0.447529 0.675477 -1.283066 18 6 0 -1.485189 1.136691 -0.309281 19 8 0 -2.101803 0.000003 0.252215 20 1 0 0.157833 -1.383076 -1.849629 21 1 0 0.157838 1.383071 -1.849630 22 8 0 -1.881690 -2.224559 0.066916 23 8 0 -1.881684 2.224563 0.066913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344274 0.000000 3 C 2.425574 1.448106 0.000000 4 C 2.814944 2.425574 1.344274 0.000000 5 H 1.101770 2.135084 3.438172 3.915510 0.000000 6 H 2.140789 1.101223 2.187133 3.394746 2.497677 7 H 3.394746 2.187133 1.101223 2.140789 4.313365 8 H 3.915510 3.438172 2.135084 1.101770 5.015134 9 C 2.546340 2.898384 2.489257 1.482932 3.527899 10 H 3.284705 3.641144 3.162903 2.112806 4.201137 11 H 3.306211 3.728436 3.258711 2.133339 4.194722 12 C 1.482932 2.489257 2.898384 2.546340 2.193695 13 H 2.133339 3.258711 3.728437 3.306212 2.495836 14 H 2.112806 3.162902 3.641143 3.284704 2.525919 15 C 4.117959 3.521010 3.017516 3.249326 4.842892 16 C 3.449204 3.348664 3.042568 2.845019 4.167224 17 C 2.845019 3.042565 3.348661 3.449202 3.254308 18 C 3.249329 3.017514 3.521004 4.117954 3.471641 19 O 4.016356 3.350736 3.350733 4.016351 4.486873 20 H 3.937201 3.967608 3.425820 2.777590 4.745523 21 H 2.777587 3.425815 3.967604 3.937200 2.940642 22 O 5.085337 4.308787 3.481785 3.651928 5.895368 23 O 3.651932 3.481781 4.308780 5.085331 3.527380 6 7 8 9 10 6 H 0.000000 7 H 2.465882 0.000000 8 H 4.313365 2.497677 0.000000 9 C 3.998249 3.497508 2.193695 0.000000 10 H 4.709347 4.078845 2.525919 1.126494 0.000000 11 H 4.807437 4.186010 2.495837 1.124679 1.798987 12 C 3.497508 3.998249 3.527899 1.522147 2.165487 13 H 4.186010 4.807438 4.194723 2.171349 2.886029 14 H 4.078844 4.709345 4.201136 2.165487 2.247054 15 C 3.882049 3.076427 3.471635 4.066430 5.089020 16 C 4.021667 3.583644 3.254307 3.112277 4.200615 17 C 3.583641 4.021664 4.167222 3.426752 4.547620 18 C 3.076424 3.882042 4.842886 4.471720 5.568353 19 O 3.336309 3.336305 4.486864 4.780951 5.838143 20 H 4.798789 4.025840 2.940646 2.830943 3.800755 21 H 4.025833 4.798784 4.745522 3.496387 4.545485 22 O 4.613682 3.211701 3.527372 4.709212 5.604688 23 O 3.211694 4.613671 5.895361 5.380419 6.435059 11 12 13 14 15 11 H 0.000000 12 C 2.171349 0.000000 13 H 2.266440 1.124679 0.000000 14 H 2.886030 1.126494 1.798987 0.000000 15 C 3.984749 4.471722 4.585929 5.568354 0.000000 16 C 2.806736 3.426753 3.307515 4.547620 1.495898 17 C 3.307512 3.112280 2.806742 4.200617 2.304116 18 C 4.585926 4.066434 3.984756 5.089025 2.273379 19 O 4.888594 4.780954 4.888600 5.838147 1.409805 20 H 2.193301 3.496387 3.328646 4.545484 2.265594 21 H 3.328647 2.830944 2.193306 3.800758 3.379559 22 O 4.613972 5.380420 5.601112 6.435059 1.217455 23 O 5.601110 4.709217 4.613981 5.604694 3.405398 16 17 18 19 20 16 C 0.000000 17 C 1.350957 0.000000 18 C 2.304116 1.495898 0.000000 19 O 2.355838 2.355839 1.409805 0.000000 20 H 1.090025 2.219256 3.379559 3.381805 0.000000 21 H 2.219256 1.090025 2.265594 3.381806 2.766147 22 O 2.505775 3.505636 3.405398 2.243091 2.922481 23 O 3.505636 2.505775 1.217455 2.243091 4.565941 21 22 23 21 H 0.000000 22 O 4.565941 0.000000 23 O 2.922481 4.449122 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): 1.1995744 0.7739044 0.6090600 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 459.5983680364 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.818202478820E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-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=4.27D-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 0.002770402 0.000108744 0.001794189 2 6 0.001237899 0.000020835 0.000458162 3 6 0.001237898 -0.000020846 0.000458160 4 6 0.002770417 -0.000108753 0.001794198 5 1 0.000359143 -0.000007416 0.000253158 6 1 0.000075173 -0.000003534 0.000016687 7 1 0.000075172 0.000003533 0.000016686 8 1 0.000359145 0.000007415 0.000253159 9 6 0.001577581 -0.000011056 0.000762645 10 1 0.000139231 -0.000003560 -0.000094896 11 1 -0.000024166 0.000017662 0.000116687 12 6 0.001577559 0.000011055 0.000762625 13 1 -0.000024171 -0.000017664 0.000116686 14 1 0.000139228 0.000003562 -0.000094901 15 6 -0.001505198 -0.000004229 -0.000814169 16 6 -0.003078968 0.000010688 -0.002500758 17 6 -0.003078968 -0.000010682 -0.002500757 18 6 -0.001505196 0.000004234 -0.000814167 19 8 -0.000843910 0.000000003 0.000154586 20 1 -0.000296537 0.000006561 -0.000255376 21 1 -0.000296538 -0.000006560 -0.000255376 22 8 -0.000832602 0.000056503 0.000186385 23 8 -0.000832594 -0.000056496 0.000186387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078968 RMS 0.001019749 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 = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004037751 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.17566 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664417 1.407886 0.499381 2 6 0 0.961443 0.724124 1.418458 3 6 0 0.961439 -0.724117 1.418462 4 6 0 1.664408 -1.407888 0.499389 5 1 0 1.632479 2.508378 0.457277 6 1 0 0.338671 1.232792 2.170846 7 1 0 0.338664 -1.232776 2.170853 8 1 0 1.632463 -2.508380 0.457292 9 6 0 2.566908 -0.761069 -0.483437 10 1 0 3.611919 -1.123997 -0.271462 11 1 0 2.310159 -1.132624 -1.513605 12 6 0 2.566914 0.761056 -0.483441 13 1 0 2.310168 1.132607 -1.513611 14 1 0 3.611927 1.123977 -0.271466 15 6 0 -1.491861 -1.136671 -0.312884 16 6 0 -0.461154 -0.675357 -1.294198 17 6 0 -0.461152 0.675355 -1.294198 18 6 0 -1.491858 1.136673 -0.312885 19 8 0 -2.104702 0.000003 0.252703 20 1 0 0.142349 -1.382704 -1.863111 21 1 0 0.142354 1.382700 -1.863112 22 8 0 -1.884553 -2.224435 0.067471 23 8 0 -1.884546 2.224439 0.067468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344025 0.000000 3 C 2.425763 1.448241 0.000000 4 C 2.815774 2.425763 1.344025 0.000000 5 H 1.101760 2.134881 3.438487 3.916623 0.000000 6 H 2.140573 1.101215 2.187101 3.394781 2.497474 7 H 3.394781 2.187101 1.101215 2.140573 4.313529 8 H 3.916623 3.438487 2.134881 1.101760 5.016758 9 C 2.546525 2.898365 2.489200 1.482845 3.528085 10 H 3.285939 3.646423 3.168720 2.113671 4.200404 11 H 3.305039 3.723377 3.253143 2.131879 4.195298 12 C 1.482845 2.489200 2.898365 2.546525 2.193457 13 H 2.131879 3.253144 3.723378 3.305040 2.497281 14 H 2.113671 3.168720 3.646422 3.285938 2.523063 15 C 4.134808 3.532535 3.030914 3.270379 4.862204 16 C 3.474892 3.367615 3.063441 2.876034 4.193702 17 C 2.876034 3.063439 3.367613 3.474890 3.287998 18 C 3.270382 3.030913 3.532530 4.134803 3.498028 19 O 4.031035 3.359253 3.359250 4.031029 4.505587 20 H 3.960486 3.984763 3.445775 2.810463 4.769193 21 H 2.810459 3.445770 3.984759 3.960484 2.978562 22 O 5.096615 4.314958 3.489384 3.667209 5.909397 23 O 3.667212 3.489380 4.314950 5.096610 3.549935 6 7 8 9 10 6 H 0.000000 7 H 2.465568 0.000000 8 H 4.313529 2.497474 0.000000 9 C 3.998217 3.497547 2.193457 0.000000 10 H 4.715238 4.085454 2.523063 1.126364 0.000000 11 H 4.801784 4.179959 2.497281 1.124820 1.799325 12 C 3.497547 3.998217 3.528085 1.522125 2.165731 13 H 4.179959 4.801785 4.195299 2.170987 2.886130 14 H 4.085453 4.715236 4.200403 2.165731 2.247973 15 C 3.890259 3.086909 3.498022 4.079678 5.103964 16 C 4.035750 3.599584 3.287997 3.135896 4.223410 17 C 3.599581 4.035747 4.193699 3.448159 4.568759 18 C 3.086907 3.890251 4.862198 4.483759 5.582193 19 O 3.342022 3.342017 4.505578 4.790101 5.849604 20 H 4.811670 4.041520 2.978566 2.858044 3.825988 21 H 4.041513 4.811665 4.769193 3.518197 4.566700 22 O 4.617285 3.217188 3.549927 4.718097 5.615785 23 O 3.217182 4.617275 5.909390 5.388154 6.445000 11 12 13 14 15 11 H 0.000000 12 C 2.170987 0.000000 13 H 2.265231 1.124820 0.000000 14 H 2.886131 1.126364 1.799326 0.000000 15 C 3.987117 4.483761 4.587679 5.582194 0.000000 16 C 2.817341 3.448160 3.316188 4.568760 1.496043 17 C 3.316186 3.135898 2.817346 4.223413 2.304078 18 C 4.587676 4.079682 3.987125 5.103968 2.273344 19 O 4.888117 4.790104 4.888122 5.849608 1.409783 20 H 2.209998 3.518197 3.338919 4.566700 2.265917 21 H 3.338919 2.858045 2.210004 3.825991 3.379511 22 O 4.613833 5.388155 5.600467 6.445000 1.217418 23 O 5.600466 4.718102 4.613842 5.615791 3.405279 16 17 18 19 20 16 C 0.000000 17 C 1.350712 0.000000 18 C 2.304078 1.496043 0.000000 19 O 2.355899 2.355899 1.409783 0.000000 20 H 1.090054 2.218892 3.379511 3.381979 0.000000 21 H 2.218892 1.090054 2.265917 3.381980 2.765403 22 O 2.505962 3.505566 3.405279 2.242966 2.923010 23 O 3.505566 2.505962 1.217418 2.242966 4.565843 21 22 23 21 H 0.000000 22 O 4.565843 0.000000 23 O 2.923010 4.448873 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): 1.1969533 0.7683184 0.6062476 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 459.0317847424 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.824687405514E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=2.52D-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 0.002565752 0.000084981 0.001651840 2 6 0.001291080 0.000015126 0.000533738 3 6 0.001291080 -0.000015136 0.000533737 4 6 0.002565766 -0.000084989 0.001651849 5 1 0.000323972 -0.000007766 0.000227504 6 1 0.000086859 -0.000002997 0.000028841 7 1 0.000086858 0.000002997 0.000028840 8 1 0.000323974 0.000007765 0.000227504 9 6 0.001489173 -0.000010201 0.000724415 10 1 0.000129891 -0.000003292 -0.000081232 11 1 -0.000014551 0.000015675 0.000109476 12 6 0.001489153 0.000010200 0.000724398 13 1 -0.000014555 -0.000015676 0.000109475 14 1 0.000129888 0.000003294 -0.000081237 15 6 -0.001428242 -0.000004173 -0.000775876 16 6 -0.002920996 0.000006861 -0.002348502 17 6 -0.002920997 -0.000006855 -0.002348503 18 6 -0.001428241 0.000004178 -0.000775875 19 8 -0.000819165 0.000000002 0.000104793 20 1 -0.000289695 0.000006569 -0.000246599 21 1 -0.000289696 -0.000006568 -0.000246600 22 8 -0.000823657 0.000055373 0.000124006 23 8 -0.000823649 -0.000055367 0.000124010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920997 RMS 0.000964391 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773679 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.43447 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676338 1.408224 0.507021 2 6 0 0.967737 0.724178 1.421236 3 6 0 0.967733 -0.724170 1.421240 4 6 0 1.676329 -1.408226 0.507029 5 1 0 1.650113 2.509023 0.469559 6 1 0 0.343917 1.232648 2.172875 7 1 0 0.343910 -1.232631 2.172882 8 1 0 1.650097 -2.509025 0.469574 9 6 0 2.573841 -0.761060 -0.480008 10 1 0 3.620057 -1.124432 -0.275523 11 1 0 2.309166 -1.132064 -1.508512 12 6 0 2.573846 0.761046 -0.480012 13 1 0 2.309175 1.132047 -1.508518 14 1 0 3.620065 1.124413 -0.275528 15 6 0 -1.498562 -1.136655 -0.316521 16 6 0 -0.474829 -0.675249 -1.305267 17 6 0 -0.474827 0.675248 -1.305267 18 6 0 -1.498558 1.136657 -0.316522 19 8 0 -2.107667 0.000003 0.253061 20 1 0 0.126406 -1.382354 -1.876929 21 1 0 0.126411 1.382350 -1.876930 22 8 0 -1.887538 -2.224307 0.067840 23 8 0 -1.887531 2.224311 0.067837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343809 0.000000 3 C 2.425907 1.448348 0.000000 4 C 2.816451 2.425907 1.343809 0.000000 5 H 1.101748 2.134712 3.438732 3.917516 0.000000 6 H 2.140383 1.101205 2.187061 3.394787 2.497312 7 H 3.394787 2.187061 1.101205 2.140383 4.313636 8 H 3.917516 3.438732 2.134712 1.101748 5.018048 9 C 2.546671 2.898315 2.489114 1.482766 3.528228 10 H 3.287061 3.651185 3.173963 2.114476 4.199741 11 H 3.303923 3.718667 3.247963 2.130529 4.195787 12 C 1.482766 2.489114 2.898315 2.546671 2.193260 13 H 2.130529 3.247964 3.718668 3.303924 2.498642 14 H 2.114476 3.173962 3.651184 3.287060 2.520518 15 C 4.151460 3.544732 3.045089 3.291188 4.880885 16 C 3.500396 3.387213 3.084999 2.906743 4.219595 17 C 2.906743 3.084997 3.387210 3.500394 3.320861 18 C 3.291191 3.045087 3.544727 4.151455 3.523556 19 O 4.045526 3.368556 3.368553 4.045520 4.523601 20 H 3.984073 4.002900 3.466837 2.843622 4.792756 21 H 2.843619 3.466831 4.002896 3.984072 3.016136 22 O 5.107775 4.321786 3.497809 3.682393 5.922902 23 O 3.682396 3.497805 4.321779 5.107770 3.571746 6 7 8 9 10 6 H 0.000000 7 H 2.465279 0.000000 8 H 4.313636 2.497312 0.000000 9 C 3.998151 3.497542 2.193260 0.000000 10 H 4.720548 4.091398 2.520517 1.126243 0.000000 11 H 4.796527 4.174327 2.498643 1.124952 1.799654 12 C 3.497542 3.998151 3.528228 1.522106 2.165964 13 H 4.174327 4.796527 4.195788 2.170653 2.886241 14 H 4.091397 4.720546 4.199740 2.165964 2.248845 15 C 3.899412 3.098555 3.523549 4.092953 5.118798 16 C 4.050664 3.616425 3.320859 3.159558 4.246202 17 C 3.616422 4.050661 4.219592 3.469641 4.589913 18 C 3.098552 3.899404 4.880879 4.495831 5.595930 19 O 3.348935 3.348930 4.523593 4.799283 5.860937 20 H 4.825604 4.058411 3.016140 2.885712 3.851833 21 H 4.058404 4.825600 4.792755 3.540552 4.588467 22 O 4.621806 3.223970 3.571739 4.727063 5.626831 23 O 3.223963 4.621796 5.922894 5.395963 6.454882 11 12 13 14 15 11 H 0.000000 12 C 2.170653 0.000000 13 H 2.264111 1.124952 0.000000 14 H 2.886242 1.126243 1.799654 0.000000 15 C 3.989944 4.495832 4.589850 5.595931 0.000000 16 C 2.828536 3.469642 3.325404 4.589913 1.496176 17 C 3.325402 3.159560 2.828541 4.246205 2.304049 18 C 4.589847 4.092957 3.989951 5.118802 2.273312 19 O 4.888059 4.799286 4.888065 5.860940 1.409760 20 H 2.227738 3.540552 3.349988 4.588466 2.266223 21 H 3.349989 2.885713 2.227743 3.851836 3.379468 22 O 4.614130 5.395963 5.600215 6.454882 1.217384 23 O 5.600214 4.727068 4.614139 5.626837 3.405160 16 17 18 19 20 16 C 0.000000 17 C 1.350497 0.000000 18 C 2.304049 1.496176 0.000000 19 O 2.355952 2.355952 1.409760 0.000000 20 H 1.090083 2.218559 3.379467 3.382137 0.000000 21 H 2.218559 1.090083 2.266223 3.382137 2.764705 22 O 2.506142 3.505509 3.405160 2.242836 2.923522 23 O 3.505509 2.506142 1.217384 2.242836 4.565753 21 22 23 21 H 0.000000 22 O 4.565753 0.000000 23 O 2.923523 4.448618 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): 1.1943005 0.7627084 0.6034170 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 458.4612880889 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.830821596649E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-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=1.96D-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 0.002381139 0.000066092 0.001525383 2 6 0.001333977 0.000010427 0.000602861 3 6 0.001333978 -0.000010435 0.000602861 4 6 0.002381152 -0.000066099 0.001525392 5 1 0.000292750 -0.000007557 0.000204656 6 1 0.000096952 -0.000002538 0.000039876 7 1 0.000096952 0.000002537 0.000039875 8 1 0.000292752 0.000007556 0.000204657 9 6 0.001403055 -0.000009334 0.000686821 10 1 0.000121250 -0.000002980 -0.000069626 11 1 -0.000006755 0.000013854 0.000102550 12 6 0.001403039 0.000009332 0.000686806 13 1 -0.000006759 -0.000013856 0.000102549 14 1 0.000121248 0.000002981 -0.000069629 15 6 -0.001357721 -0.000003887 -0.000742597 16 6 -0.002776391 0.000003884 -0.002212157 17 6 -0.002776391 -0.000003878 -0.002212156 18 6 -0.001357720 0.000003891 -0.000742595 19 8 -0.000789817 0.000000003 0.000065790 20 1 -0.000282144 0.000006561 -0.000237084 21 1 -0.000282145 -0.000006561 -0.000237084 22 8 -0.000811204 0.000052942 0.000066424 23 8 -0.000811198 -0.000052937 0.000066428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776391 RMS 0.000914702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003525337 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.69328 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688003 1.408497 0.514481 2 6 0 0.974576 0.724220 1.424483 3 6 0 0.974571 -0.724212 1.424487 4 6 0 1.687994 -1.408499 0.514489 5 1 0 1.666927 2.509528 0.481231 6 1 0 0.350034 1.232515 2.175622 7 1 0 0.350027 -1.232499 2.175630 8 1 0 1.666911 -2.509530 0.481246 9 6 0 2.580726 -0.761051 -0.476585 10 1 0 3.628036 -1.124841 -0.279186 11 1 0 2.308560 -1.131550 -1.503449 12 6 0 2.580731 0.761037 -0.476589 13 1 0 2.308569 1.131533 -1.503455 14 1 0 3.628043 1.124821 -0.279191 15 6 0 -1.505286 -1.136640 -0.320196 16 6 0 -0.488540 -0.675155 -1.316270 17 6 0 -0.488538 0.675153 -1.316271 18 6 0 -1.505283 1.136642 -0.320197 19 8 0 -2.110674 0.000003 0.253306 20 1 0 0.110084 -1.382032 -1.890996 21 1 0 0.110089 1.382028 -1.890997 22 8 0 -1.890631 -2.224179 0.068018 23 8 0 -1.890624 2.224184 0.068016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343620 0.000000 3 C 2.426014 1.448432 0.000000 4 C 2.816995 2.426014 1.343620 0.000000 5 H 1.101734 2.134572 3.438919 3.918224 0.000000 6 H 2.140215 1.101194 2.187015 3.394769 2.497184 7 H 3.394769 2.187015 1.101194 2.140215 4.313697 8 H 3.918224 3.438919 2.134572 1.101734 5.019057 9 C 2.546783 2.898242 2.489009 1.482696 3.528332 10 H 3.288074 3.655457 3.178660 2.115218 4.199145 11 H 3.302873 3.714321 3.243187 2.129291 4.196200 12 C 1.482696 2.489009 2.898242 2.546783 2.193097 13 H 2.129291 3.243187 3.714322 3.302873 2.499911 14 H 2.115217 3.178660 3.655456 3.288074 2.518260 15 C 4.167913 3.557586 3.060018 3.311743 4.898954 16 C 3.525705 3.407445 3.107226 2.937137 4.244909 17 C 2.937137 3.107224 3.407443 3.525702 3.352905 18 C 3.311746 3.060016 3.557580 4.167908 3.548241 19 O 4.059805 3.378596 3.378593 4.059800 4.540918 20 H 4.007892 4.021945 3.488910 2.876953 4.816166 21 H 2.876949 3.488904 4.021941 4.007891 3.053271 22 O 5.118816 4.329256 3.507035 3.697462 5.935903 23 O 3.697465 3.507031 4.329249 5.118811 3.592818 6 7 8 9 10 6 H 0.000000 7 H 2.465015 0.000000 8 H 4.313697 2.497184 0.000000 9 C 3.998062 3.497503 2.193097 0.000000 10 H 4.725305 4.096713 2.518259 1.126129 0.000000 11 H 4.791680 4.169133 2.499911 1.125075 1.799967 12 C 3.497503 3.998062 3.528332 1.522088 2.166184 13 H 4.169133 4.791681 4.196200 2.170347 2.886355 14 H 4.096712 4.725304 4.199144 2.166184 2.249662 15 C 3.909503 3.111353 3.548235 4.106217 5.133499 16 C 4.066414 3.634170 3.352904 3.183213 4.268953 17 C 3.634167 4.066411 4.244906 3.491151 4.611041 18 C 3.111351 3.909496 4.898948 4.507900 5.609541 19 O 3.357004 3.356999 4.540910 4.808449 5.872105 20 H 4.840539 4.076442 3.053275 2.913802 3.878152 21 H 4.076435 4.840535 4.816166 3.563340 4.610670 22 O 4.627236 3.232027 3.592810 4.736071 5.637799 23 O 3.232021 4.627225 5.935896 5.403812 6.464683 11 12 13 14 15 11 H 0.000000 12 C 2.170347 0.000000 13 H 2.263082 1.125075 0.000000 14 H 2.886356 1.126129 1.799967 0.000000 15 C 3.993186 4.507901 4.592407 5.609542 0.000000 16 C 2.840265 3.491152 3.335113 4.611042 1.496297 17 C 3.335111 3.183215 2.840269 4.268955 2.304026 18 C 4.592404 4.106221 3.993193 5.133504 2.273282 19 O 4.888377 4.808452 4.888383 5.872108 1.409736 20 H 2.246381 3.563340 3.361775 4.610669 2.266507 21 H 3.361776 2.913804 2.246386 3.878154 3.379429 22 O 4.614819 5.403813 5.600322 6.464683 1.217351 23 O 5.600321 4.736075 4.614827 5.637805 3.405044 16 17 18 19 20 16 C 0.000000 17 C 1.350308 0.000000 18 C 2.304026 1.496297 0.000000 19 O 2.355998 2.355998 1.409736 0.000000 20 H 1.090109 2.218258 3.379429 3.382280 0.000000 21 H 2.218258 1.090109 2.266507 3.382280 2.764061 22 O 2.506310 3.505460 3.405044 2.242707 2.924006 23 O 3.505460 2.506310 1.217351 2.242707 4.565671 21 22 23 21 H 0.000000 22 O 4.565671 0.000000 23 O 2.924006 4.448363 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): 1.1916135 0.7570881 0.6005744 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 457.8878682585 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.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) = -0.836640033483E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=2.44D-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 0.002213933 0.000051142 0.001412379 2 6 0.001367412 0.000006628 0.000664637 3 6 0.001367417 -0.000006635 0.000664639 4 6 0.002213942 -0.000051149 0.001412385 5 1 0.000264967 -0.000006991 0.000184272 6 1 0.000105586 -0.000002150 0.000049748 7 1 0.000105586 0.000002150 0.000049748 8 1 0.000264968 0.000006991 0.000184273 9 6 0.001319811 -0.000008492 0.000650056 10 1 0.000113232 -0.000002637 -0.000059754 11 1 -0.000000477 0.000012192 0.000095941 12 6 0.001319798 0.000008490 0.000650044 13 1 -0.000000479 -0.000012192 0.000095940 14 1 0.000113231 0.000002637 -0.000059756 15 6 -0.001292548 -0.000003433 -0.000713033 16 6 -0.002642582 0.000001574 -0.002088330 17 6 -0.002642584 -0.000001569 -0.002088332 18 6 -0.001292548 0.000003438 -0.000713030 19 8 -0.000757464 0.000000002 0.000034996 20 1 -0.000273991 0.000006529 -0.000227112 21 1 -0.000273991 -0.000006528 -0.000227112 22 8 -0.000796613 0.000049709 0.000013700 23 8 -0.000796607 -0.000049705 0.000013701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642584 RMS 0.000869676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003304809 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.95209 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.699411 1.408713 0.521766 2 6 0 0.981933 0.724252 1.428194 3 6 0 0.981929 -0.724244 1.428199 4 6 0 1.699402 -1.408715 0.521774 5 1 0 1.682945 2.509916 0.492307 6 1 0 0.356990 1.232395 2.179083 7 1 0 0.356983 -1.232379 2.179091 8 1 0 1.682930 -2.509918 0.492322 9 6 0 2.587537 -0.761043 -0.473182 10 1 0 3.635843 -1.125218 -0.282488 11 1 0 2.308300 -1.131081 -1.498436 12 6 0 2.587543 0.761030 -0.473186 13 1 0 2.308309 1.131064 -1.498442 14 1 0 3.635851 1.125199 -0.282493 15 6 0 -1.512027 -1.136625 -0.323910 16 6 0 -0.502272 -0.675071 -1.327203 17 6 0 -0.502270 0.675070 -1.327204 18 6 0 -1.512024 1.136628 -0.323911 19 8 0 -2.113704 0.000003 0.253454 20 1 0 0.093457 -1.381740 -1.905230 21 1 0 0.093462 1.381736 -1.905231 22 8 0 -1.893821 -2.224056 0.068004 23 8 0 -1.893815 2.224060 0.068001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343456 0.000000 3 C 2.426089 1.448496 0.000000 4 C 2.817429 2.426089 1.343456 0.000000 5 H 1.101720 2.134455 3.439057 3.918777 0.000000 6 H 2.140066 1.101180 2.186964 3.394732 2.497085 7 H 3.394732 2.186964 1.101180 2.140066 4.313721 8 H 3.918777 3.439057 2.134455 1.101720 5.019834 9 C 2.546867 2.898154 2.488891 1.482633 3.528403 10 H 3.288982 3.659264 3.182843 2.115895 4.198610 11 H 3.301896 3.710347 3.238822 2.128165 4.196544 12 C 1.482633 2.488891 2.898154 2.546867 2.192961 13 H 2.128165 3.238822 3.710348 3.301896 2.501079 14 H 2.115895 3.182843 3.659263 3.288982 2.516267 15 C 4.184167 3.571075 3.075673 3.332041 4.916434 16 C 3.550810 3.428292 3.130098 2.967207 4.269653 17 C 2.967208 3.130096 3.428290 3.550808 3.384146 18 C 3.332044 3.075671 3.571069 4.184162 3.572109 19 O 4.073856 3.389325 3.389322 4.073851 4.557550 20 H 4.031876 4.041820 3.511898 2.910350 4.839385 21 H 2.910346 3.511893 4.041817 4.031875 3.089893 22 O 5.129740 4.337350 3.517031 3.712404 5.948427 23 O 3.712407 3.517027 4.337343 5.129735 3.613165 6 7 8 9 10 6 H 0.000000 7 H 2.464773 0.000000 8 H 4.313721 2.497085 0.000000 9 C 3.997955 3.497439 2.192961 0.000000 10 H 4.729540 4.101436 2.516266 1.126026 0.000000 11 H 4.787251 4.164385 2.501079 1.125188 1.800259 12 C 3.497439 3.997955 3.528403 1.522072 2.166387 13 H 4.164386 4.787252 4.196545 2.170068 2.886469 14 H 4.101436 4.729539 4.198609 2.166387 2.250417 15 C 3.920517 3.125281 3.572103 4.119439 5.148050 16 C 4.082989 3.652808 3.384145 3.206815 4.291627 17 C 3.652805 4.082986 4.269651 3.512646 4.632111 18 C 3.125278 3.920510 4.916428 4.519938 5.623006 19 O 3.366180 3.366175 4.557542 4.817557 5.883082 20 H 4.856415 4.095538 3.089897 2.942187 3.904817 21 H 4.095531 4.856411 4.839384 3.586458 4.633204 22 O 4.633558 3.241332 3.613158 4.745088 5.648670 23 O 3.241326 4.633547 5.948420 5.411676 6.474382 11 12 13 14 15 11 H 0.000000 12 C 2.170068 0.000000 13 H 2.262145 1.125188 0.000000 14 H 2.886469 1.126026 1.800260 0.000000 15 C 3.996805 4.519939 4.595314 5.623008 0.000000 16 C 2.852469 3.512646 3.345267 4.632111 1.496408 17 C 3.345266 3.206817 2.852474 4.291629 2.304007 18 C 4.595311 4.119442 3.996811 5.148054 2.273253 19 O 4.889028 4.817560 4.889033 5.883085 1.409711 20 H 2.265798 3.586457 3.374201 4.633203 2.266768 21 H 3.374202 2.942188 2.265803 3.904819 3.379396 22 O 4.615859 5.411676 5.600757 6.474382 1.217320 23 O 5.600756 4.745093 4.615867 5.648676 3.404932 16 17 18 19 20 16 C 0.000000 17 C 1.350141 0.000000 18 C 2.304007 1.496408 0.000000 19 O 2.356038 2.356038 1.409711 0.000000 20 H 1.090132 2.217988 3.379396 3.382409 0.000000 21 H 2.217988 1.090132 2.266768 3.382409 2.763476 22 O 2.506465 3.505417 3.404932 2.242582 2.924452 23 O 3.505417 2.506465 1.217320 2.242582 4.565598 21 22 23 21 H 0.000000 22 O 4.565598 0.000000 23 O 2.924452 4.448116 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): 1.1888923 0.7514695 0.5977248 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 457.3124728989 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000279 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000048 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) = -0.842171653566E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.86D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.52D-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 0.002062085 0.000039360 0.001310986 2 6 0.001392131 0.000003630 0.000718492 3 6 0.001392132 -0.000003637 0.000718493 4 6 0.002062096 -0.000039365 0.001310993 5 1 0.000240207 -0.000006226 0.000166074 6 1 0.000112862 -0.000001832 0.000058408 7 1 0.000112861 0.000001832 0.000058407 8 1 0.000240209 0.000006225 0.000166074 9 6 0.001239891 -0.000007702 0.000614280 10 1 0.000105780 -0.000002275 -0.000051377 11 1 0.000004513 0.000010680 0.000089679 12 6 0.001239882 0.000007700 0.000614273 13 1 0.000004511 -0.000010681 0.000089678 14 1 0.000105779 0.000002276 -0.000051379 15 6 -0.001231874 -0.000002891 -0.000686142 16 6 -0.002517598 -0.000000191 -0.001974461 17 6 -0.002517599 0.000000197 -0.001974460 18 6 -0.001231872 0.000002894 -0.000686145 19 8 -0.000723505 0.000000003 0.000010367 20 1 -0.000265361 0.000006467 -0.000216905 21 1 -0.000265362 -0.000006467 -0.000216906 22 8 -0.000780884 0.000046046 -0.000034216 23 8 -0.000780881 -0.000046042 -0.000034211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517599 RMS 0.000828521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.003119146 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.21090 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710567 1.408884 0.528882 2 6 0 0.989782 0.724276 1.432359 3 6 0 0.989778 -0.724268 1.432363 4 6 0 1.710558 -1.408886 0.528891 5 1 0 1.698202 2.510210 0.502808 6 1 0 0.364748 1.232285 2.183241 7 1 0 0.364741 -1.232269 2.183249 8 1 0 1.698186 -2.510212 0.502823 9 6 0 2.594255 -0.761036 -0.469810 10 1 0 3.643473 -1.125564 -0.285466 11 1 0 2.308345 -1.130657 -1.493487 12 6 0 2.594261 0.761022 -0.469814 13 1 0 2.308354 1.130640 -1.493493 14 1 0 3.643481 1.125544 -0.285471 15 6 0 -1.518779 -1.136611 -0.327664 16 6 0 -0.516009 -0.674997 -1.338060 17 6 0 -0.516006 0.674996 -1.338061 18 6 0 -1.518776 1.136613 -0.327665 19 8 0 -2.116740 0.000003 0.253517 20 1 0 0.076592 -1.381478 -1.919562 21 1 0 0.076597 1.381474 -1.919563 22 8 0 -1.897102 -2.223938 0.067795 23 8 0 -1.897095 2.223943 0.067793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343313 0.000000 3 C 2.426140 1.448544 0.000000 4 C 2.817770 2.426140 1.343313 0.000000 5 H 1.101704 2.134358 3.439155 3.919202 0.000000 6 H 2.139934 1.101165 2.186911 3.394682 2.497007 7 H 3.394682 2.186911 1.101165 2.139934 4.313716 8 H 3.919202 3.439155 2.134358 1.101704 5.020422 9 C 2.546928 2.898056 2.488767 1.482576 3.528448 10 H 3.289789 3.662636 3.186546 2.116508 4.198131 11 H 3.300997 3.706745 3.234868 2.127151 4.196830 12 C 1.482576 2.488767 2.898056 2.546928 2.192846 13 H 2.127151 3.234869 3.706746 3.300998 2.502143 14 H 2.116508 3.186545 3.662636 3.289789 2.514517 15 C 4.200225 3.585173 3.092019 3.352080 4.933351 16 C 3.575706 3.449724 3.153580 2.996948 4.293841 17 C 2.996948 3.153578 3.449721 3.575704 3.414605 18 C 3.352083 3.092017 3.585167 4.200221 3.595191 19 O 4.087671 3.400694 3.400691 4.087666 4.573518 20 H 4.055968 4.062449 3.535709 2.943725 4.862379 21 H 2.943721 3.535703 4.062445 4.055966 3.125945 22 O 5.140552 4.346044 3.527766 3.727215 5.960504 23 O 3.727218 3.527762 4.346037 5.140547 3.632816 6 7 8 9 10 6 H 0.000000 7 H 2.464554 0.000000 8 H 4.313716 2.497007 0.000000 9 C 3.997838 3.497358 2.192846 0.000000 10 H 4.733286 4.105609 2.514516 1.125931 0.000000 11 H 4.783241 4.160085 2.502143 1.125291 1.800529 12 C 3.497358 3.997838 3.528448 1.522058 2.166573 13 H 4.160085 4.783242 4.196831 2.169816 2.886577 14 H 4.105608 4.733285 4.198131 2.166573 2.251108 15 C 3.932428 3.140300 3.595185 4.132592 5.162437 16 C 4.100368 3.672314 3.414604 3.230325 4.314192 17 C 3.672311 4.100365 4.293839 3.534087 4.653089 18 C 3.140297 3.932420 4.933345 4.531920 5.636314 19 O 3.376409 3.376404 4.573510 4.826578 5.893849 20 H 4.873169 4.115622 3.125949 2.970750 3.931717 21 H 4.115615 4.873165 4.862379 3.609811 4.655976 22 O 4.640749 3.251843 3.632808 4.754092 5.659434 23 O 3.251837 4.640739 5.960497 5.419533 6.483971 11 12 13 14 15 11 H 0.000000 12 C 2.169816 0.000000 13 H 2.261297 1.125291 0.000000 14 H 2.886578 1.125931 1.800529 0.000000 15 C 4.000758 4.531922 4.598536 5.636315 0.000000 16 C 2.865093 3.534088 3.355817 4.653090 1.496508 17 C 3.355816 3.230327 2.865098 4.314194 2.303991 18 C 4.598534 4.132595 4.000764 5.162441 2.273224 19 O 4.889969 4.826581 4.889974 5.893852 1.409687 20 H 2.285864 3.609810 3.387187 4.655975 2.267004 21 H 3.387188 2.970751 2.285868 3.931719 3.379366 22 O 4.617213 5.419534 5.601489 6.483971 1.217291 23 O 5.601487 4.754097 4.617221 5.659440 3.404824 16 17 18 19 20 16 C 0.000000 17 C 1.349993 0.000000 18 C 2.303991 1.496508 0.000000 19 O 2.356074 2.356074 1.409687 0.000000 20 H 1.090154 2.217747 3.379366 3.382524 0.000000 21 H 2.217747 1.090154 2.267004 3.382524 2.762952 22 O 2.506604 3.505378 3.404824 2.242465 2.924858 23 O 3.505378 2.506604 1.217291 2.242465 4.565531 21 22 23 21 H 0.000000 22 O 4.565531 0.000000 23 O 2.924858 4.447881 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): 1.1861394 0.7458628 0.5948723 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7359931882 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000277 0.000000 0.000061 Rot= 1.000000 0.000000 -0.000049 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) = -0.847440597172E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.72D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.36D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.47D-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 0.001923936 0.000030095 0.001219733 2 6 0.001408812 0.000001343 0.000764131 3 6 0.001408815 -0.000001349 0.000764133 4 6 0.001923946 -0.000030100 0.001219740 5 1 0.000218157 -0.000005375 0.000149853 6 1 0.000118885 -0.000001578 0.000065852 7 1 0.000118886 0.000001577 0.000065853 8 1 0.000218158 0.000005375 0.000149854 9 6 0.001163594 -0.000006978 0.000579612 10 1 0.000098840 -0.000001910 -0.000044301 11 1 0.000008401 0.000009317 0.000083785 12 6 0.001163586 0.000006976 0.000579605 13 1 0.000008400 -0.000009317 0.000083784 14 1 0.000098839 0.000001910 -0.000044302 15 6 -0.001175083 -0.000002301 -0.000661206 16 6 -0.002399938 -0.000001525 -0.001868625 17 6 -0.002399939 0.000001531 -0.001868627 18 6 -0.001175084 0.000002303 -0.000661203 19 8 -0.000689062 0.000000001 -0.000009613 20 1 -0.000256379 0.000006375 -0.000206638 21 1 -0.000256379 -0.000006374 -0.000206638 22 8 -0.000764698 0.000042197 -0.000077392 23 8 -0.000764693 -0.000042193 -0.000077390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399939 RMS 0.000790601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 69 Maximum DWI gradient std dev = 0.002970499 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.46972 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.721479 1.409016 0.535839 2 6 0 0.998093 0.724293 1.436960 3 6 0 0.998089 -0.724286 1.436964 4 6 0 1.721471 -1.409019 0.535847 5 1 0 1.712738 2.510428 0.512762 6 1 0 0.373268 1.232185 2.188071 7 1 0 0.373261 -1.232169 2.188079 8 1 0 1.712722 -2.510430 0.512777 9 6 0 2.600865 -0.761028 -0.466479 10 1 0 3.650921 -1.125876 -0.288159 11 1 0 2.308655 -1.130277 -1.488612 12 6 0 2.600870 0.761015 -0.466483 13 1 0 2.308664 1.130260 -1.488619 14 1 0 3.650929 1.125856 -0.288164 15 6 0 -1.525536 -1.136597 -0.331457 16 6 0 -0.529735 -0.674932 -1.348832 17 6 0 -0.529733 0.674930 -1.348833 18 6 0 -1.525533 1.136599 -0.331458 19 8 0 -2.119771 0.000003 0.253504 20 1 0 0.059550 -1.381246 -1.933931 21 1 0 0.059554 1.381242 -1.933932 22 8 0 -1.900467 -2.223829 0.067396 23 8 0 -1.900460 2.223833 0.067393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343187 0.000000 3 C 2.426169 1.448579 0.000000 4 C 2.818035 2.426169 1.343187 0.000000 5 H 1.101688 2.134276 3.439222 3.919524 0.000000 6 H 2.139816 1.101149 2.186856 3.394621 2.496947 7 H 3.394621 2.186856 1.101149 2.139816 4.313689 8 H 3.919524 3.439222 2.134276 1.101688 5.020858 9 C 2.546970 2.897954 2.488641 1.482526 3.528471 10 H 3.290501 3.665605 3.189803 2.117058 4.197706 11 H 3.300180 3.703508 3.231317 2.126245 4.197064 12 C 1.482526 2.488641 2.897954 2.546970 2.192748 13 H 2.126245 3.231317 3.703509 3.300181 2.503101 14 H 2.117058 3.189803 3.665604 3.290500 2.512988 15 C 4.216095 3.599849 3.109018 3.371866 4.949739 16 C 3.600388 3.471703 3.177631 3.026355 4.317492 17 C 3.026355 3.177629 3.471701 3.600386 3.444309 18 C 3.371869 3.109016 3.599844 4.216091 3.617528 19 O 4.101248 3.412658 3.412655 4.101243 4.588853 20 H 4.080114 4.083755 3.560250 2.977004 4.885126 21 H 2.977001 3.560245 4.083752 4.080113 3.161390 22 O 5.151262 4.355316 3.539205 3.741897 5.972167 23 O 3.741900 3.539201 4.355309 5.151256 3.651806 6 7 8 9 10 6 H 0.000000 7 H 2.464354 0.000000 8 H 4.313689 2.496947 0.000000 9 C 3.997714 3.497266 2.192748 0.000000 10 H 4.736578 4.109271 2.512987 1.125847 0.000000 11 H 4.779639 4.156223 2.503102 1.125384 1.800774 12 C 3.497266 3.997714 3.528471 1.522044 2.166740 13 H 4.156223 4.779640 4.197065 2.169591 2.886677 14 H 4.109271 4.736577 4.197705 2.166740 2.251731 15 C 3.945200 3.156362 3.617522 4.145656 5.176650 16 C 4.118518 3.692649 3.444308 3.253708 4.336619 17 C 3.692646 4.118515 4.317490 3.555442 4.673949 18 C 3.156360 3.945193 4.949733 4.543829 5.649455 19 O 3.387634 3.387630 4.588845 4.835488 5.904395 20 H 4.890740 4.136617 3.161394 2.999394 3.958754 21 H 4.136610 4.890736 4.885126 3.633318 4.678902 22 O 4.648781 3.263514 3.651799 4.763065 5.670082 23 O 3.263508 4.648770 5.972161 5.427370 6.493443 11 12 13 14 15 11 H 0.000000 12 C 2.169591 0.000000 13 H 2.260537 1.125384 0.000000 14 H 2.886678 1.125847 1.800774 0.000000 15 C 4.005006 4.543830 4.602038 5.649456 0.000000 16 C 2.878078 3.555442 3.366714 4.673950 1.496599 17 C 3.366713 3.253710 2.878083 4.336621 2.303977 18 C 4.602035 4.145660 4.005012 5.176654 2.273196 19 O 4.891161 4.835490 4.891166 5.904398 1.409663 20 H 2.306462 3.633317 3.400658 4.678901 2.267217 21 H 3.400660 2.999396 2.306467 3.958756 3.379341 22 O 4.618844 5.427370 5.602488 6.493443 1.217263 23 O 5.602487 4.763070 4.618853 5.670088 3.404723 16 17 18 19 20 16 C 0.000000 17 C 1.349862 0.000000 18 C 2.303977 1.496599 0.000000 19 O 2.356105 2.356105 1.409663 0.000000 20 H 1.090172 2.217533 3.379341 3.382625 0.000000 21 H 2.217533 1.090172 2.267217 3.382625 2.762487 22 O 2.506729 3.505341 3.404723 2.242355 2.925221 23 O 3.505341 2.506729 1.217263 2.242355 4.565471 21 22 23 21 H 0.000000 22 O 4.565471 0.000000 23 O 2.925221 4.447662 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): 1.1833588 0.7402767 0.5920197 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1592486109 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000276 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000050 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) = -0.852467142543E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.42D-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 0.001798123 0.000022822 0.001137441 2 6 0.001418099 -0.000000323 0.000801493 3 6 0.001418102 0.000000318 0.000801495 4 6 0.001798132 -0.000022827 0.001137446 5 1 0.000198532 -0.000004526 0.000135427 6 1 0.000123741 -0.000001382 0.000072093 7 1 0.000123741 0.000001382 0.000072093 8 1 0.000198533 0.000004526 0.000135428 9 6 0.001091118 -0.000006328 0.000546151 10 1 0.000092369 -0.000001549 -0.000038368 11 1 0.000011342 0.000008098 0.000078276 12 6 0.001091111 0.000006326 0.000546145 13 1 0.000011340 -0.000008098 0.000078276 14 1 0.000092368 0.000001549 -0.000038369 15 6 -0.001121675 -0.000001694 -0.000637657 16 6 -0.002288487 -0.000002523 -0.001769413 17 6 -0.002288488 0.000002528 -0.001769414 18 6 -0.001121674 0.000001698 -0.000637658 19 8 -0.000655016 0.000000001 -0.000026092 20 1 -0.000247159 0.000006255 -0.000196439 21 1 -0.000247159 -0.000006254 -0.000196439 22 8 -0.000748498 0.000038332 -0.000115961 23 8 -0.000748494 -0.000038330 -0.000115956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288488 RMS 0.000755404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 69 Maximum DWI gradient std dev = 0.002857183 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.72854 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732159 1.409118 0.542645 2 6 0 1.006835 0.724305 1.441974 3 6 0 1.006830 -0.724297 1.441978 4 6 0 1.732150 -1.409120 0.542653 5 1 0 1.726599 2.510586 0.522200 6 1 0 0.382505 1.232094 2.193541 7 1 0 0.382498 -1.232078 2.193549 8 1 0 1.726584 -2.510588 0.522215 9 6 0 2.607354 -0.761022 -0.463196 10 1 0 3.658188 -1.126154 -0.290603 11 1 0 2.309189 -1.129939 -1.483820 12 6 0 2.607360 0.761008 -0.463200 13 1 0 2.309197 1.129922 -1.483826 14 1 0 3.658195 1.126134 -0.290608 15 6 0 -1.532294 -1.136583 -0.335286 16 6 0 -0.543437 -0.674873 -1.359512 17 6 0 -0.543435 0.674872 -1.359512 18 6 0 -1.532290 1.136586 -0.335287 19 8 0 -2.122788 0.000003 0.253421 20 1 0 0.042382 -1.381042 -1.948284 21 1 0 0.042387 1.381038 -1.948285 22 8 0 -1.903914 -2.223727 0.066809 23 8 0 -1.903907 2.223732 0.066806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343077 0.000000 3 C 2.426183 1.448602 0.000000 4 C 2.818238 2.426183 1.343077 0.000000 5 H 1.101672 2.134208 3.439263 3.919763 0.000000 6 H 2.139711 1.101132 2.186800 3.394552 2.496901 7 H 3.394552 2.186800 1.101132 2.139711 4.313646 8 H 3.919763 3.439263 2.134208 1.101672 5.021174 9 C 2.546996 2.897849 2.488516 1.482480 3.528477 10 H 3.291123 3.668200 3.192651 2.117547 4.197328 11 H 3.299444 3.700623 3.228154 2.125443 4.197255 12 C 1.482480 2.488516 2.897849 2.546996 2.192664 13 H 2.125443 3.228154 3.700624 3.299444 2.503956 14 H 2.117547 3.192651 3.668200 3.291123 2.511658 15 C 4.231785 3.615070 3.126627 3.391408 4.965632 16 C 3.624852 3.494190 3.202205 3.055429 4.340628 17 C 3.055429 3.202203 3.494187 3.624851 3.473290 18 C 3.391411 3.126625 3.615064 4.231781 3.639165 19 O 4.114593 3.425173 3.425170 4.114587 4.603591 20 H 4.104274 4.105667 3.585436 3.010128 4.907611 21 H 3.010125 3.585431 4.105664 4.104273 3.196209 22 O 5.161881 4.365138 3.551311 3.756458 5.983454 23 O 3.756461 3.551308 4.365131 5.161875 3.670183 6 7 8 9 10 6 H 0.000000 7 H 2.464171 0.000000 8 H 4.313646 2.496901 0.000000 9 C 3.997589 3.497167 2.192664 0.000000 10 H 4.739452 4.112466 2.511658 1.125771 0.000000 11 H 4.776431 4.152783 2.503956 1.125467 1.800994 12 C 3.497167 3.997589 3.528477 1.522030 2.166890 13 H 4.152784 4.776432 4.197255 2.169389 2.886769 14 H 4.112466 4.739451 4.197327 2.166890 2.252288 15 C 3.958794 3.173413 3.639159 4.158617 5.190684 16 C 4.137399 3.713768 3.473289 3.276933 4.358884 17 C 3.713765 4.137397 4.340626 3.576681 4.694666 18 C 3.173410 3.958786 4.965626 4.555648 5.662424 19 O 3.399795 3.399790 4.603583 4.844269 5.914716 20 H 4.909061 4.158443 3.196213 3.028035 3.985841 21 H 4.158436 4.909057 4.907611 3.656907 4.701908 22 O 4.657617 3.276289 3.670176 4.771997 5.680615 23 O 3.276283 4.657607 5.983448 5.435176 6.502798 11 12 13 14 15 11 H 0.000000 12 C 2.169389 0.000000 13 H 2.259861 1.125467 0.000000 14 H 2.886769 1.125771 1.800994 0.000000 15 C 4.009509 4.555650 4.605784 5.662425 0.000000 16 C 2.891368 3.576681 3.377908 4.694667 1.496680 17 C 3.377907 3.276934 2.891372 4.358886 2.303964 18 C 4.605781 4.158620 4.009515 5.190688 2.273169 19 O 4.892565 4.844272 4.892570 5.914720 1.409640 20 H 2.327486 3.656906 3.414544 4.701907 2.267405 21 H 3.414546 3.028036 2.327491 3.985843 3.379320 22 O 4.620720 5.435177 5.603725 6.502798 1.217237 23 O 5.603724 4.772001 4.620729 5.680621 3.404628 16 17 18 19 20 16 C 0.000000 17 C 1.349745 0.000000 18 C 2.303964 1.496680 0.000000 19 O 2.356132 2.356132 1.409640 0.000000 20 H 1.090188 2.217344 3.379320 3.382713 0.000000 21 H 2.217344 1.090188 2.267406 3.382713 2.762080 22 O 2.506838 3.505307 3.404628 2.242254 2.925541 23 O 3.505307 2.506838 1.217237 2.242254 4.565416 21 22 23 21 H 0.000000 22 O 4.565416 0.000000 23 O 2.925541 4.447459 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): 1.1805559 0.7347183 0.5891690 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5829788853 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000275 0.000000 0.000074 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) = -0.857268395799E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=1.10D-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=5.66D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.46D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.36D-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 0.001683464 0.000017110 0.001063085 2 6 0.001420577 -0.000001462 0.000830714 3 6 0.001420579 0.000001457 0.000830715 4 6 0.001683472 -0.000017115 0.001063091 5 1 0.000181087 -0.000003734 0.000122630 6 1 0.000127509 -0.000001237 0.000077163 7 1 0.000127509 0.000001236 0.000077163 8 1 0.000181088 0.000003733 0.000122631 9 6 0.001022569 -0.000005760 0.000513992 10 1 0.000086329 -0.000001202 -0.000033439 11 1 0.000013471 0.000007019 0.000073159 12 6 0.001022563 0.000005758 0.000513986 13 1 0.000013470 -0.000007019 0.000073159 14 1 0.000086329 0.000001202 -0.000033440 15 6 -0.001071263 -0.000001093 -0.000615103 16 6 -0.002182398 -0.000003251 -0.001675772 17 6 -0.002182399 0.000003256 -0.001675772 18 6 -0.001071263 0.000001096 -0.000615101 19 8 -0.000622010 0.000000001 -0.000039919 20 1 -0.000237800 0.000006110 -0.000186402 21 1 -0.000237800 -0.000006110 -0.000186402 22 8 -0.000732543 0.000034564 -0.000150070 23 8 -0.000732539 -0.000034561 -0.000150068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182399 RMS 0.000722509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 69 Maximum DWI gradient std dev = 0.002774343 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.98736 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742621 1.409194 0.549310 2 6 0 1.015978 0.724312 1.447376 3 6 0 1.015973 -0.724305 1.447381 4 6 0 1.742612 -1.409197 0.549318 5 1 0 1.739837 2.510697 0.531159 6 1 0 0.392412 1.232011 2.199613 7 1 0 0.392405 -1.231995 2.199620 8 1 0 1.739822 -2.510699 0.531174 9 6 0 2.613717 -0.761015 -0.459968 10 1 0 3.665275 -1.126400 -0.292837 11 1 0 2.309909 -1.129641 -1.479113 12 6 0 2.613723 0.761002 -0.459973 13 1 0 2.309917 1.129624 -1.479119 14 1 0 3.665283 1.126380 -0.292842 15 6 0 -1.539048 -1.136569 -0.339148 16 6 0 -0.557101 -0.674821 -1.370090 17 6 0 -0.557099 0.674820 -1.370090 18 6 0 -1.539044 1.136572 -0.339150 19 8 0 -2.125787 0.000003 0.253273 20 1 0 0.025136 -1.380865 -1.962580 21 1 0 0.025140 1.380861 -1.962581 22 8 0 -1.907441 -2.223635 0.066039 23 8 0 -1.907435 2.223640 0.066037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342981 0.000000 3 C 2.426183 1.448617 0.000000 4 C 2.818391 2.426183 1.342981 0.000000 5 H 1.101655 2.134150 3.439284 3.919936 0.000000 6 H 2.139616 1.101114 2.186745 3.394479 2.496864 7 H 3.394479 2.186745 1.101114 2.139616 4.313592 8 H 3.919936 3.439284 2.134150 1.101655 5.021396 9 C 2.547010 2.897746 2.488396 1.482438 3.528470 10 H 3.291663 3.670457 3.195127 2.117978 4.196993 11 H 3.298787 3.698072 3.225357 2.124738 4.197408 12 C 1.482438 2.488396 2.897746 2.547010 2.192590 13 H 2.124738 3.225358 3.698073 3.298788 2.504710 14 H 2.117978 3.195127 3.670456 3.291663 2.510508 15 C 4.247308 3.630800 3.144802 3.410717 4.981071 16 C 3.649101 3.517139 3.227251 3.084172 4.363278 17 C 3.084172 3.227249 3.517136 3.649099 3.501586 18 C 3.410720 3.144801 3.630795 4.247303 3.660153 19 O 4.127716 3.438196 3.438193 4.127711 4.617776 20 H 4.128411 4.128115 3.611185 3.043051 4.929826 21 H 3.043047 3.611180 4.128112 4.128410 3.230395 22 O 5.172423 4.375484 3.564049 3.770909 5.994404 23 O 3.770912 3.564046 4.375477 5.172417 3.687998 6 7 8 9 10 6 H 0.000000 7 H 2.464006 0.000000 8 H 4.313592 2.496864 0.000000 9 C 3.997464 3.497065 2.192590 0.000000 10 H 4.741944 4.115237 2.510508 1.125705 0.000000 11 H 4.773595 4.149744 2.504711 1.125540 1.801188 12 C 3.497065 3.997464 3.528470 1.522017 2.167021 13 H 4.149744 4.773596 4.197408 2.169211 2.886849 14 H 4.115236 4.741944 4.196992 2.167021 2.252779 15 C 3.973162 3.191389 3.660147 4.171462 5.204539 16 C 4.156965 3.735617 3.501586 3.299976 4.380965 17 C 3.735614 4.156962 4.363276 3.597780 4.715221 18 C 3.191386 3.973155 4.981065 4.567370 5.675220 19 O 3.412830 3.412826 4.617768 4.852913 5.924814 20 H 4.928068 4.181023 3.230399 3.056601 4.012905 21 H 4.181016 4.928064 4.929826 3.680517 4.724932 22 O 4.667221 3.290108 3.687991 4.780880 5.691035 23 O 3.290102 4.667210 5.994397 5.442946 6.512039 11 12 13 14 15 11 H 0.000000 12 C 2.169211 0.000000 13 H 2.259264 1.125540 0.000000 14 H 2.886850 1.125705 1.801188 0.000000 15 C 4.014229 4.567371 4.609740 5.675221 0.000000 16 C 2.904908 3.597780 3.389352 4.715221 1.496753 17 C 3.389351 3.299977 2.904913 4.380967 2.303952 18 C 4.609737 4.171466 4.014235 5.204543 2.273142 19 O 4.894145 4.852916 4.894150 5.924817 1.409618 20 H 2.348838 3.680517 3.428777 4.724930 2.267571 21 H 3.428779 3.056602 2.348843 4.012907 3.379301 22 O 4.622809 5.442947 5.605174 6.512039 1.217211 23 O 5.605173 4.780885 4.622817 5.691041 3.404539 16 17 18 19 20 16 C 0.000000 17 C 1.349641 0.000000 18 C 2.303952 1.496753 0.000000 19 O 2.356155 2.356155 1.409618 0.000000 20 H 1.090202 2.217178 3.379301 3.382789 0.000000 21 H 2.217178 1.090202 2.267571 3.382789 2.761725 22 O 2.506932 3.505273 3.404539 2.242163 2.925818 23 O 3.505273 2.506932 1.217211 2.242163 4.565366 21 22 23 21 H 0.000000 22 O 4.565366 0.000000 23 O 2.925818 4.447275 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): 1.1777369 0.7291929 0.5863216 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0078361551 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000275 0.000000 0.000081 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) = -0.861858804475E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.11D-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=5.65D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.35D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.40D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.31D-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 0.001578866 0.000012601 0.000995757 2 6 0.001416801 -0.000002148 0.000852079 3 6 0.001416803 0.000002143 0.000852080 4 6 0.001578874 -0.000012604 0.000995762 5 1 0.000165605 -0.000003031 0.000111306 6 1 0.000130267 -0.000001135 0.000081115 7 1 0.000130267 0.000001134 0.000081115 8 1 0.000165606 0.000003031 0.000111307 9 6 0.000957985 -0.000005270 0.000483197 10 1 0.000080686 -0.000000875 -0.000029381 11 1 0.000014918 0.000006070 0.000068434 12 6 0.000957980 0.000005268 0.000483193 13 1 0.000014917 -0.000006070 0.000068433 14 1 0.000080686 0.000000875 -0.000029382 15 6 -0.001023532 -0.000000510 -0.000593252 16 6 -0.002081017 -0.000003776 -0.001586916 17 6 -0.002081019 0.000003780 -0.001586918 18 6 -0.001023532 0.000000513 -0.000593252 19 8 -0.000590484 0.000000001 -0.000051714 20 1 -0.000228383 0.000005948 -0.000176587 21 1 -0.000228383 -0.000005947 -0.000176587 22 8 -0.000716956 0.000030961 -0.000179898 23 8 -0.000716953 -0.000030959 -0.000179894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081019 RMS 0.000691559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 69 Maximum DWI gradient std dev = 0.002716723 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.24618 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752882 1.409251 0.555846 2 6 0 1.025492 0.724316 1.453139 3 6 0 1.025487 -0.724308 1.453143 4 6 0 1.752873 -1.409253 0.555854 5 1 0 1.752505 2.510772 0.539677 6 1 0 0.402943 1.231936 2.206243 7 1 0 0.402936 -1.231920 2.206251 8 1 0 1.752490 -2.510774 0.539692 9 6 0 2.619950 -0.761009 -0.456800 10 1 0 3.672187 -1.126614 -0.294897 11 1 0 2.310779 -1.129380 -1.474493 12 6 0 2.619955 0.760995 -0.456804 13 1 0 2.310787 1.129363 -1.474500 14 1 0 3.672195 1.126594 -0.294902 15 6 0 -1.545797 -1.136556 -0.343041 16 6 0 -0.570717 -0.674775 -1.380558 17 6 0 -0.570714 0.674773 -1.380559 18 6 0 -1.545793 1.136559 -0.343042 19 8 0 -2.128767 0.000003 0.253063 20 1 0 0.007849 -1.380712 -1.976780 21 1 0 0.007854 1.380709 -1.976781 22 8 0 -1.911048 -2.223553 0.065094 23 8 0 -1.911042 2.223557 0.065091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342895 0.000000 3 C 2.426174 1.448624 0.000000 4 C 2.818504 2.426174 1.342895 0.000000 5 H 1.101639 2.134101 3.439290 3.920058 0.000000 6 H 2.139530 1.101095 2.186690 3.394404 2.496834 7 H 3.394404 2.186690 1.101095 2.139530 4.313530 8 H 3.920058 3.439290 2.134101 1.101639 5.021546 9 C 2.547015 2.897647 2.488281 1.482401 3.528452 10 H 3.292128 3.672407 3.197267 2.118355 4.196697 11 H 3.298207 3.695833 3.222904 2.124123 4.197530 12 C 1.482401 2.488281 2.897647 2.547015 2.192524 13 H 2.124123 3.222905 3.695833 3.298208 2.505370 14 H 2.118355 3.197267 3.672406 3.292128 2.509518 15 C 4.262677 3.647003 3.163499 3.429810 4.996097 16 C 3.673137 3.540505 3.252719 3.112591 4.385473 17 C 3.112591 3.252717 3.540502 3.673135 3.529242 18 C 3.429813 3.163497 3.646998 4.262672 3.680547 19 O 4.140635 3.451689 3.451686 4.140630 4.631456 20 H 4.152497 4.151034 3.637420 3.075737 4.951771 21 H 3.075733 3.637415 4.151031 4.152496 3.263957 22 O 5.182903 4.386327 3.577381 3.785268 6.005055 23 O 3.785270 3.577377 4.386320 5.182898 3.705307 6 7 8 9 10 6 H 0.000000 7 H 2.463855 0.000000 8 H 4.313530 2.496834 0.000000 9 C 3.997343 3.496963 2.192524 0.000000 10 H 4.744093 4.117625 2.509517 1.125648 0.000000 11 H 4.771108 4.147078 2.505370 1.125603 1.801357 12 C 3.496963 3.997343 3.528452 1.522004 2.167135 13 H 4.147078 4.771109 4.197530 2.169055 2.886919 14 H 4.117625 4.744092 4.196697 2.167135 2.253208 15 C 3.988256 3.210224 3.680542 4.184187 5.218216 16 C 4.177164 3.758139 3.529241 3.322818 4.402846 17 C 3.758136 4.177162 4.385471 3.618721 4.735596 18 C 3.210222 3.988249 4.996091 4.578987 5.687846 19 O 3.426678 3.426674 4.631448 4.861415 5.934694 20 H 4.947698 4.204281 3.263961 3.085035 4.039885 21 H 4.204274 4.947694 4.951771 3.704098 4.747919 22 O 4.677550 3.304907 3.705301 4.789714 5.701350 23 O 3.304901 4.677540 6.005048 5.450678 6.521172 11 12 13 14 15 11 H 0.000000 12 C 2.169055 0.000000 13 H 2.258742 1.125603 0.000000 14 H 2.886920 1.125648 1.801357 0.000000 15 C 4.019131 4.578988 4.613873 5.687847 0.000000 16 C 2.918648 3.618722 3.401000 4.735597 1.496818 17 C 3.400999 3.322820 2.918652 4.402848 2.303941 18 C 4.613871 4.184191 4.019137 5.218220 2.273115 19 O 4.895868 4.861418 4.895872 5.934697 1.409595 20 H 2.370431 3.704097 3.443296 4.747918 2.267715 21 H 3.443298 3.085036 2.370435 4.039887 3.379284 22 O 4.625080 5.450679 5.606807 6.521172 1.217187 23 O 5.606806 4.789718 4.625088 5.701356 3.404458 16 17 18 19 20 16 C 0.000000 17 C 1.349548 0.000000 18 C 2.303941 1.496818 0.000000 19 O 2.356175 2.356175 1.409595 0.000000 20 H 1.090214 2.217034 3.379284 3.382854 0.000000 21 H 2.217034 1.090214 2.267715 3.382854 2.761421 22 O 2.507012 3.505239 3.404458 2.242082 2.926055 23 O 3.505239 2.507012 1.217187 2.242082 4.565319 21 22 23 21 H 0.000000 22 O 4.565319 0.000000 23 O 2.926055 4.447110 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): 1.1749087 0.7237050 0.5834780 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4343813244 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000275 0.000000 0.000087 Rot= 1.000000 0.000000 -0.000053 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) = -0.866250554517E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.11D-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=5.65D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.41D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.26D-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 0.001483308 0.000009026 0.000934595 2 6 0.001407309 -0.000002480 0.000866005 3 6 0.001407311 0.000002476 0.000866006 4 6 0.001483315 -0.000009030 0.000934600 5 1 0.000151869 -0.000002433 0.000101304 6 1 0.000132084 -0.000001068 0.000084013 7 1 0.000132085 0.000001068 0.000084013 8 1 0.000151870 0.000002433 0.000101305 9 6 0.000897351 -0.000004855 0.000453836 10 1 0.000075413 -0.000000572 -0.000026072 11 1 0.000015798 0.000005246 0.000064086 12 6 0.000897346 0.000004854 0.000453832 13 1 0.000015797 -0.000005246 0.000064085 14 1 0.000075413 0.000000572 -0.000026073 15 6 -0.000978217 0.000000019 -0.000571886 16 6 -0.001983823 -0.000004136 -0.001502249 17 6 -0.001983823 0.000004140 -0.001502250 18 6 -0.000978217 -0.000000017 -0.000571884 19 8 -0.000560722 0.000000001 -0.000061913 20 1 -0.000218972 0.000005770 -0.000167034 21 1 -0.000218972 -0.000005770 -0.000167034 22 8 -0.000701763 0.000027589 -0.000205643 23 8 -0.000701760 -0.000027586 -0.000205641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983823 RMS 0.000662251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 69 Maximum DWI gradient std dev = 0.002678806 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.50500 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762960 1.409292 0.562263 2 6 0 1.035347 0.724317 1.459232 3 6 0 1.035343 -0.724309 1.459236 4 6 0 1.762952 -1.409294 0.562271 5 1 0 1.764659 2.510819 0.547795 6 1 0 0.414050 1.231867 2.213388 7 1 0 0.414043 -1.231851 2.213395 8 1 0 1.764644 -2.510821 0.547810 9 6 0 2.626053 -0.761003 -0.453694 10 1 0 3.678932 -1.126799 -0.296817 11 1 0 2.311766 -1.129153 -1.469960 12 6 0 2.626058 0.760989 -0.453698 13 1 0 2.311775 1.129136 -1.469966 14 1 0 3.678939 1.126779 -0.296822 15 6 0 -1.552539 -1.136543 -0.346959 16 6 0 -0.584273 -0.674733 -1.390910 17 6 0 -0.584271 0.674732 -1.390911 18 6 0 -1.552535 1.136546 -0.346961 19 8 0 -2.131727 0.000003 0.252794 20 1 0 -0.009443 -1.380583 -1.990856 21 1 0 -0.009439 1.380579 -1.990857 22 8 0 -1.914736 -2.223479 0.063979 23 8 0 -1.914730 2.223483 0.063976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342820 0.000000 3 C 2.426158 1.448626 0.000000 4 C 2.818586 2.426158 1.342820 0.000000 5 H 1.101624 2.134058 3.439285 3.920140 0.000000 6 H 2.139452 1.101077 2.186636 3.394327 2.496810 7 H 3.394327 2.186636 1.101077 2.139452 4.313464 8 H 3.920140 3.439285 2.134058 1.101624 5.021641 9 C 2.547013 2.897551 2.488173 1.482367 3.528427 10 H 3.292525 3.674082 3.199107 2.118683 4.196436 11 H 3.297699 3.693881 3.220768 2.123591 4.197626 12 C 1.482367 2.488173 2.897551 2.547013 2.192465 13 H 2.123591 3.220768 3.693882 3.297700 2.505942 14 H 2.118683 3.199106 3.674081 3.292524 2.508668 15 C 4.277908 3.663643 3.182673 3.448705 5.010752 16 C 3.696965 3.564242 3.278559 3.140694 4.407245 17 C 3.140694 3.278557 3.564239 3.696963 3.556300 18 C 3.448708 3.182672 3.663638 4.277903 3.700404 19 O 4.153367 3.465614 3.465611 4.153362 4.644680 20 H 4.176509 4.174362 3.664070 3.108161 4.973449 21 H 3.108158 3.664065 4.174358 4.176509 3.296911 22 O 5.193339 4.397638 3.591270 3.799550 6.015448 23 O 3.799553 3.591266 4.397631 5.193333 3.722169 6 7 8 9 10 6 H 0.000000 7 H 2.463719 0.000000 8 H 4.313464 2.496810 0.000000 9 C 3.997226 3.496864 2.192465 0.000000 10 H 4.745934 4.119673 2.508668 1.125598 0.000000 11 H 4.768940 4.144757 2.505942 1.125658 1.801502 12 C 3.496864 3.997226 3.528427 1.521992 2.167233 13 H 4.144757 4.768941 4.197626 2.168918 2.886978 14 H 4.119673 4.745933 4.196435 2.167233 2.253578 15 C 4.004025 3.229852 3.700399 4.196790 5.231720 16 C 4.197944 3.781274 3.556300 3.345446 4.424514 17 C 3.781271 4.197941 4.407243 3.639490 4.755781 18 C 3.229849 4.004017 5.010746 4.590499 5.700306 19 O 3.441278 3.441273 4.644672 4.869776 5.944368 20 H 4.967888 4.228143 3.296916 3.113292 4.066729 21 H 4.228136 4.967884 4.973450 3.727608 4.770827 22 O 4.688563 3.320622 3.722163 4.798499 5.711568 23 O 3.320615 4.688552 6.015441 5.458374 6.530208 11 12 13 14 15 11 H 0.000000 12 C 2.168918 0.000000 13 H 2.258289 1.125658 0.000000 14 H 2.886978 1.125598 1.801502 0.000000 15 C 4.024181 4.590500 4.618156 5.700307 0.000000 16 C 2.932540 3.639491 3.412813 4.755781 1.496876 17 C 3.412812 3.345448 2.932544 4.424516 2.303930 18 C 4.618154 4.196794 4.024188 5.231724 2.273089 19 O 4.897704 4.869779 4.897709 5.944371 1.409574 20 H 2.392188 3.727607 3.458044 4.770826 2.267839 21 H 3.458046 3.113293 2.392192 4.066731 3.379269 22 O 4.627509 5.458375 5.608602 6.530208 1.217164 23 O 5.608601 4.798503 4.627517 5.711573 3.404384 16 17 18 19 20 16 C 0.000000 17 C 1.349465 0.000000 18 C 2.303930 1.496876 0.000000 19 O 2.356192 2.356192 1.409574 0.000000 20 H 1.090224 2.216908 3.379269 3.382908 0.000000 21 H 2.216908 1.090224 2.267839 3.382908 2.761162 22 O 2.507079 3.505206 3.404384 2.242010 2.926254 23 O 3.505206 2.507079 1.217164 2.242010 4.565276 21 22 23 21 H 0.000000 22 O 4.565276 0.000000 23 O 2.926254 4.446963 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): 1.1720783 0.7182575 0.5806382 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8630828444 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000275 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000054 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) = -0.870453897310E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.11D-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=5.64D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.49D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.13D-08 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.20D-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 0.001395833 0.000006163 0.000878819 2 6 0.001392591 -0.000002517 0.000872975 3 6 0.001392593 0.000002513 0.000872977 4 6 0.001395840 -0.000006166 0.000878824 5 1 0.000139681 -0.000001941 0.000092473 6 1 0.000133037 -0.000001031 0.000085936 7 1 0.000133037 0.000001030 0.000085936 8 1 0.000139682 0.000001941 0.000092473 9 6 0.000840600 -0.000004512 0.000425936 10 1 0.000070485 -0.000000297 -0.000023390 11 1 0.000016223 0.000004534 0.000060097 12 6 0.000840597 0.000004510 0.000425934 13 1 0.000016223 -0.000004534 0.000060096 14 1 0.000070484 0.000000297 -0.000023391 15 6 -0.000935069 0.000000535 -0.000550881 16 6 -0.001890392 -0.000004371 -0.001421287 17 6 -0.001890393 0.000004375 -0.001421287 18 6 -0.000935069 -0.000000532 -0.000550883 19 8 -0.000532877 0.000000001 -0.000070830 20 1 -0.000209613 0.000005583 -0.000157767 21 1 -0.000209614 -0.000005583 -0.000157768 22 8 -0.000686941 0.000024444 -0.000227498 23 8 -0.000686938 -0.000024443 -0.000227494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890393 RMS 0.000634327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 69 Maximum DWI gradient std dev = 0.002656003 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.76382 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772875 1.409320 0.568572 2 6 0 1.045517 0.724315 1.465625 3 6 0 1.045513 -0.724307 1.465629 4 6 0 1.772867 -1.409323 0.568581 5 1 0 1.776353 2.510846 0.555553 6 1 0 0.425686 1.231805 2.221000 7 1 0 0.425679 -1.231789 2.221007 8 1 0 1.776337 -2.510848 0.555568 9 6 0 2.632028 -0.760997 -0.450652 10 1 0 3.685517 -1.126956 -0.298627 11 1 0 2.312842 -1.128958 -1.465509 12 6 0 2.632033 0.760983 -0.450656 13 1 0 2.312851 1.128941 -1.465516 14 1 0 3.685524 1.126936 -0.298633 15 6 0 -1.559273 -1.136530 -0.350900 16 6 0 -0.597764 -0.674696 -1.401138 17 6 0 -0.597762 0.674694 -1.401139 18 6 0 -1.559270 1.136533 -0.350902 19 8 0 -2.134670 0.000003 0.252467 20 1 0 -0.026715 -1.380474 -2.004783 21 1 0 -0.026710 1.380470 -2.004784 22 8 0 -1.918506 -2.223415 0.062703 23 8 0 -1.918500 2.223419 0.062700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342753 0.000000 3 C 2.426136 1.448622 0.000000 4 C 2.818643 2.426136 1.342753 0.000000 5 H 1.101608 2.134021 3.439271 3.920192 0.000000 6 H 2.139380 1.101058 2.186583 3.394251 2.496790 7 H 3.394251 2.186583 1.101058 2.139380 4.313395 8 H 3.920192 3.439271 2.134021 1.101608 5.021694 9 C 2.547006 2.897461 2.488073 1.482336 3.528397 10 H 3.292861 3.675512 3.200679 2.118965 4.196205 11 H 3.297258 3.692192 3.218919 2.123134 4.197700 12 C 1.482336 2.488073 2.897461 2.547006 2.192411 13 H 2.123134 3.218919 3.692193 3.297258 2.506434 14 H 2.118965 3.200679 3.675511 3.292860 2.507943 15 C 4.293017 3.680685 3.202284 3.467422 5.025078 16 C 3.720593 3.588305 3.304720 3.168494 4.428628 17 C 3.168494 3.304718 3.588303 3.720591 3.582808 18 C 3.467425 3.202282 3.680680 4.293013 3.719781 19 O 4.165934 3.479939 3.479936 4.165929 4.657499 20 H 4.200432 4.198041 3.691069 3.140306 4.994871 21 H 3.140303 3.691064 4.198038 4.200432 3.329281 22 O 5.203745 4.409392 3.605681 3.813777 6.025621 23 O 3.813779 3.605677 4.409385 5.203740 3.738643 6 7 8 9 10 6 H 0.000000 7 H 2.463594 0.000000 8 H 4.313395 2.496790 0.000000 9 C 3.997114 3.496767 2.192411 0.000000 10 H 4.747502 4.121419 2.507942 1.125556 0.000000 11 H 4.767065 4.142748 2.506434 1.125705 1.801625 12 C 3.496767 3.997114 3.528397 1.521980 2.167315 13 H 4.142749 4.767066 4.197701 2.168799 2.887025 14 H 4.121418 4.747501 4.196204 2.167315 2.253892 15 C 4.020416 3.250203 3.719776 4.209273 5.245060 16 C 4.219251 3.804961 3.582808 3.367852 4.445960 17 C 3.804958 4.219248 4.428626 3.660079 4.775767 18 C 3.250200 4.020409 5.025073 4.601907 5.712609 19 O 3.456571 3.456566 4.657491 4.878002 5.953849 20 H 4.988577 4.252537 3.329285 3.141335 4.093397 21 H 4.252530 4.988574 4.994872 3.751013 4.793619 22 O 4.700216 3.337185 3.738637 4.807241 5.721701 23 O 3.337179 4.700205 6.025614 5.466038 6.539157 11 12 13 14 15 11 H 0.000000 12 C 2.168799 0.000000 13 H 2.257899 1.125705 0.000000 14 H 2.887025 1.125556 1.801625 0.000000 15 C 4.029354 4.601908 4.622561 5.712610 0.000000 16 C 2.946545 3.660079 3.424752 4.775767 1.496927 17 C 3.424751 3.367854 2.946549 4.445962 2.303919 18 C 4.622559 4.209277 4.029360 5.245064 2.273063 19 O 4.899629 4.878005 4.899634 5.953852 1.409553 20 H 2.414043 3.751012 3.472973 4.793618 2.267945 21 H 3.472975 3.141336 2.414047 4.093399 3.379256 22 O 4.630074 5.466039 5.610537 6.539157 1.217142 23 O 5.610536 4.807245 4.630082 5.721706 3.404316 16 17 18 19 20 16 C 0.000000 17 C 1.349390 0.000000 18 C 2.303919 1.496927 0.000000 19 O 2.356207 2.356207 1.409553 0.000000 20 H 1.090232 2.216799 3.379256 3.382953 0.000000 21 H 2.216799 1.090232 2.267945 3.382953 2.760944 22 O 2.507134 3.505173 3.404316 2.241946 2.926418 23 O 3.505173 2.507134 1.217142 2.241946 4.565236 21 22 23 21 H 0.000000 22 O 4.565236 0.000000 23 O 2.926418 4.446834 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): 1.1692529 0.7128523 0.5778017 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2943208030 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000275 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000055 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) = -0.874477436035E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.11D-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=5.63D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.03D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.14D-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 0.001315534 0.000003853 0.000827693 2 6 0.001373123 -0.000002334 0.000873536 3 6 0.001373125 0.000002331 0.000873538 4 6 0.001315539 -0.000003856 0.000827697 5 1 0.000128855 -0.000001550 0.000084668 6 1 0.000133194 -0.000001016 0.000086967 7 1 0.000133194 0.000001016 0.000086967 8 1 0.000128856 0.000001550 0.000084668 9 6 0.000787636 -0.000004230 0.000399524 10 1 0.000065876 -0.000000051 -0.000021224 11 1 0.000016297 0.000003924 0.000056440 12 6 0.000787633 0.000004229 0.000399522 13 1 0.000016296 -0.000003924 0.000056440 14 1 0.000065876 0.000000051 -0.000021224 15 6 -0.000893883 0.000001023 -0.000530128 16 6 -0.001800368 -0.000004520 -0.001343658 17 6 -0.001800367 0.000004524 -0.001343658 18 6 -0.000893883 -0.000001021 -0.000530125 19 8 -0.000507019 0.000000000 -0.000078686 20 1 -0.000200344 0.000005390 -0.000148801 21 1 -0.000200344 -0.000005389 -0.000148801 22 8 -0.000672415 0.000021553 -0.000245679 23 8 -0.000672412 -0.000021551 -0.000245678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800368 RMS 0.000607569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.002645250 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.02265 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782645 1.409339 0.574784 2 6 0 1.055975 0.724312 1.472288 3 6 0 1.055971 -0.724304 1.472292 4 6 0 1.782637 -1.409341 0.574793 5 1 0 1.787638 2.510858 0.562988 6 1 0 0.437807 1.231748 2.229032 7 1 0 0.437800 -1.231733 2.229040 8 1 0 1.787623 -2.510860 0.563003 9 6 0 2.637881 -0.760991 -0.447672 10 1 0 3.691952 -1.127088 -0.300355 11 1 0 2.313983 -1.128792 -1.461137 12 6 0 2.637886 0.760977 -0.447676 13 1 0 2.313992 1.128775 -1.461144 14 1 0 3.691960 1.127068 -0.300360 15 6 0 -1.566002 -1.136518 -0.354860 16 6 0 -0.611181 -0.674662 -1.411238 17 6 0 -0.611179 0.674661 -1.411238 18 6 0 -1.565998 1.136521 -0.354861 19 8 0 -2.137601 0.000003 0.252083 20 1 0 -0.043941 -1.380383 -2.018541 21 1 0 -0.043937 1.380380 -2.018542 22 8 0 -1.922361 -2.223359 0.061273 23 8 0 -1.922354 2.223363 0.061271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342693 0.000000 3 C 2.426110 1.448616 0.000000 4 C 2.818680 2.426110 1.342693 0.000000 5 H 1.101593 2.133988 3.439250 3.920220 0.000000 6 H 2.139314 1.101039 2.186532 3.394176 2.496772 7 H 3.394176 2.186532 1.101039 2.139314 4.313325 8 H 3.920220 3.439250 2.133988 1.101593 5.021718 9 C 2.546994 2.897377 2.487981 1.482307 3.528362 10 H 3.293142 3.676727 3.202017 2.119206 4.196001 11 H 3.296878 3.690740 3.217330 2.122746 4.197758 12 C 1.482307 2.487981 2.897377 2.546994 2.192360 13 H 2.122746 3.217331 3.690740 3.296879 2.506853 14 H 2.119206 3.202016 3.676726 3.293141 2.507326 15 C 4.308023 3.698097 3.222289 3.485982 5.039117 16 C 3.744029 3.612653 3.331157 3.196003 4.449656 17 C 3.196003 3.331155 3.612650 3.744027 3.608810 18 C 3.485984 3.222288 3.698092 4.308019 3.738734 19 O 4.178361 3.494632 3.494629 4.178356 4.669963 20 H 4.224252 4.222019 3.718355 3.172161 5.016047 21 H 3.172158 3.718350 4.222016 4.224252 3.361093 22 O 5.214140 4.421562 3.620580 3.827967 6.035612 23 O 3.827970 3.620576 4.421555 5.214135 3.754786 6 7 8 9 10 6 H 0.000000 7 H 2.463481 0.000000 8 H 4.313325 2.496772 0.000000 9 C 3.997009 3.496676 2.192360 0.000000 10 H 4.748828 4.122899 2.507325 1.125521 0.000000 11 H 4.765452 4.141023 2.506853 1.125743 1.801726 12 C 3.496676 3.997009 3.528362 1.521968 2.167384 13 H 4.141023 4.765453 4.197758 2.168696 2.887061 14 H 4.122898 4.748827 4.196000 2.167384 2.254157 15 C 4.037380 3.271212 3.738728 4.221642 5.258245 16 C 4.241031 3.829140 3.608810 3.390032 4.467181 17 C 3.829137 4.241028 4.449655 3.680482 4.795550 18 C 3.271209 4.037373 5.039111 4.613216 5.724766 19 O 3.472499 3.472495 4.669956 4.886102 5.963155 20 H 5.009710 4.277396 3.361097 3.169139 4.119857 21 H 4.277389 5.009706 5.016048 3.774287 4.816267 22 O 4.712466 3.354533 3.754780 4.815947 5.731762 23 O 3.354527 4.712456 6.035606 5.473677 6.548033 11 12 13 14 15 11 H 0.000000 12 C 2.168696 0.000000 13 H 2.257566 1.125743 0.000000 14 H 2.887062 1.125521 1.801726 0.000000 15 C 4.034625 4.613217 4.627069 5.724767 0.000000 16 C 2.960627 3.680482 3.436788 4.795551 1.496973 17 C 3.436787 3.390033 2.960631 4.467184 2.303908 18 C 4.627067 4.221645 4.034631 5.258249 2.273038 19 O 4.901623 4.886105 4.901627 5.963158 1.409533 20 H 2.435940 3.774286 3.488039 4.816266 2.268033 21 H 3.488041 3.169140 2.435944 4.119859 3.379245 22 O 4.632756 5.473677 5.612596 6.548033 1.217120 23 O 5.612595 4.815951 4.632764 5.731768 3.404255 16 17 18 19 20 16 C 0.000000 17 C 1.349323 0.000000 18 C 2.303908 1.496973 0.000000 19 O 2.356218 2.356218 1.409533 0.000000 20 H 1.090239 2.216705 3.379245 3.382988 0.000000 21 H 2.216705 1.090239 2.268033 3.382988 2.760763 22 O 2.507178 3.505140 3.404255 2.241890 2.926550 23 O 3.505140 2.507178 1.217120 2.241890 4.565199 21 22 23 21 H 0.000000 22 O 4.565199 0.000000 23 O 2.926550 4.446722 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): 1.1664394 0.7074904 0.5749677 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7283908095 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000276 0.000000 0.000105 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) = -0.878328389050E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.46D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.94D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.08D-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 0.001241561 0.000001965 0.000780549 2 6 0.001349354 -0.000002002 0.000868263 3 6 0.001349356 0.000001999 0.000868264 4 6 0.001241567 -0.000001967 0.000780553 5 1 0.000119217 -0.000001244 0.000077759 6 1 0.000132623 -0.000001016 0.000087189 7 1 0.000132623 0.000001016 0.000087189 8 1 0.000119218 0.000001244 0.000077760 9 6 0.000738327 -0.000004002 0.000374601 10 1 0.000061574 0.000000169 -0.000019470 11 1 0.000016112 0.000003402 0.000053088 12 6 0.000738325 0.000004000 0.000374599 13 1 0.000016112 -0.000003402 0.000053087 14 1 0.000061574 -0.000000169 -0.000019470 15 6 -0.000854477 0.000001453 -0.000509551 16 6 -0.001713446 -0.000004585 -0.001269065 17 6 -0.001713450 0.000004589 -0.001269069 18 6 -0.000854478 -0.000001450 -0.000509556 19 8 -0.000483136 0.000000000 -0.000085634 20 1 -0.000191193 0.000005196 -0.000140132 21 1 -0.000191194 -0.000005196 -0.000140133 22 8 -0.000658085 0.000018926 -0.000260414 23 8 -0.000658082 -0.000018926 -0.000260409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713450 RMS 0.000581792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 69 Maximum DWI gradient std dev = 0.002645157 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.28148 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792290 1.409350 0.580909 2 6 0 1.066697 0.724307 1.479191 3 6 0 1.066693 -0.724299 1.479196 4 6 0 1.792282 -1.409352 0.580918 5 1 0 1.798567 2.510858 0.570136 6 1 0 0.450370 1.231697 2.237439 7 1 0 0.450363 -1.231682 2.237447 8 1 0 1.798552 -2.510860 0.570152 9 6 0 2.643619 -0.760985 -0.444755 10 1 0 3.698250 -1.127198 -0.302021 11 1 0 2.315171 -1.128651 -1.456838 12 6 0 2.643624 0.760972 -0.444759 13 1 0 2.315179 1.128634 -1.456845 14 1 0 3.698257 1.127178 -0.302027 15 6 0 -1.572726 -1.136506 -0.358835 16 6 0 -0.624521 -0.674632 -1.421203 17 6 0 -0.624519 0.674631 -1.421204 18 6 0 -1.572722 1.136509 -0.358836 19 8 0 -2.140525 0.000003 0.251642 20 1 0 -0.061104 -1.380310 -2.032114 21 1 0 -0.061099 1.380306 -2.032115 22 8 0 -1.926302 -2.223311 0.059699 23 8 0 -1.926295 2.223316 0.059696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342640 0.000000 3 C 2.426081 1.448606 0.000000 4 C 2.818703 2.426081 1.342640 0.000000 5 H 1.101578 2.133958 3.439225 3.920230 0.000000 6 H 2.139253 1.101019 2.186483 3.394103 2.496755 7 H 3.394103 2.186483 1.101019 2.139253 4.313256 8 H 3.920230 3.439225 2.133959 1.101578 5.021718 9 C 2.546979 2.897299 2.487896 1.482281 3.528325 10 H 3.293375 3.677751 3.203147 2.119412 4.195820 11 H 3.296554 3.689500 3.215975 2.122417 4.197801 12 C 1.482281 2.487896 2.897299 2.546979 2.192313 13 H 2.122417 3.215975 3.689501 3.296555 2.507206 14 H 2.119411 3.203147 3.677751 3.293375 2.506803 15 C 4.322943 3.715847 3.242654 3.504405 5.052906 16 C 3.767282 3.637243 3.357825 3.223234 4.470362 17 C 3.223234 3.357823 3.637241 3.767281 3.634352 18 C 3.504408 3.242652 3.715842 4.322939 3.757315 19 O 4.190670 3.509668 3.509665 4.190665 4.682123 20 H 4.247960 4.246247 3.745874 3.203719 5.036990 21 H 3.203716 3.745869 4.246244 4.247959 3.392377 22 O 5.224540 4.434124 3.635935 3.842143 6.045457 23 O 3.842145 3.635931 4.434117 5.224535 3.770653 6 7 8 9 10 6 H 0.000000 7 H 2.463379 0.000000 8 H 4.313256 2.496755 0.000000 9 C 3.996910 3.496589 2.192313 0.000000 10 H 4.749944 4.124146 2.506803 1.125491 0.000000 11 H 4.764075 4.139549 2.507207 1.125775 1.801808 12 C 3.496589 3.996910 3.528325 1.521957 2.167439 13 H 4.139549 4.764076 4.197802 2.168608 2.887088 14 H 4.124146 4.749943 4.195819 2.167439 2.254375 15 C 4.054866 3.292814 3.757310 4.233906 5.271290 16 C 4.263232 3.853752 3.634351 3.411986 4.488177 17 C 3.853749 4.263229 4.470360 3.700699 4.815131 18 C 3.292812 4.054860 5.052901 4.624435 5.736788 19 O 3.489011 3.489007 4.682115 4.894088 5.972303 20 H 5.031230 4.302655 3.392381 3.196685 4.146085 21 H 4.302648 5.031226 5.036990 3.797412 4.838750 22 O 4.725273 3.372603 3.770647 4.824629 5.741766 23 O 3.372597 4.725263 6.045450 5.481299 6.556850 11 12 13 14 15 11 H 0.000000 12 C 2.168608 0.000000 13 H 2.257285 1.125775 0.000000 14 H 2.887089 1.125491 1.801808 0.000000 15 C 4.039977 4.624436 4.631662 5.736789 0.000000 16 C 2.974759 3.700699 3.448895 4.815131 1.497012 17 C 3.448894 3.411987 2.974763 4.488179 2.303896 18 C 4.631659 4.233909 4.039983 5.271294 2.273015 19 O 4.903671 4.894091 4.903675 5.972306 1.409514 20 H 2.457835 3.797411 3.503206 4.838749 2.268106 21 H 3.503208 3.196686 2.457839 4.146087 3.379234 22 O 4.635542 5.481299 5.614766 6.556850 1.217100 23 O 5.614765 4.824633 4.635550 5.741772 3.404200 16 17 18 19 20 16 C 0.000000 17 C 1.349263 0.000000 18 C 2.303896 1.497012 0.000000 19 O 2.356227 2.356227 1.409514 0.000000 20 H 1.090244 2.216625 3.379234 3.383016 0.000000 21 H 2.216625 1.090244 2.268106 3.383016 2.760616 22 O 2.507212 3.505107 3.404200 2.241843 2.926653 23 O 3.505107 2.507212 1.217100 2.241843 4.565164 21 22 23 21 H 0.000000 22 O 4.565164 0.000000 23 O 2.926653 4.446627 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): 1.1636446 0.7021722 0.5721349 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1655126927 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000277 0.000000 0.000110 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.882012837309E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.82D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.85D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.02D-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 0.001173139 0.000000406 0.000736794 2 6 0.001321722 -0.000001562 0.000857740 3 6 0.001321724 0.000001560 0.000857741 4 6 0.001173143 -0.000000409 0.000736797 5 1 0.000110607 -0.000001012 0.000071617 6 1 0.000131391 -0.000001029 0.000086693 7 1 0.000131391 0.000001028 0.000086693 8 1 0.000110608 0.000001012 0.000071617 9 6 0.000692533 -0.000003817 0.000351153 10 1 0.000057559 0.000000358 -0.000018034 11 1 0.000015748 0.000002959 0.000050009 12 6 0.000692532 0.000003815 0.000351152 13 1 0.000015748 -0.000002959 0.000050009 14 1 0.000057559 -0.000000358 -0.000018035 15 6 -0.000816688 0.000001835 -0.000489123 16 6 -0.001629398 -0.000004588 -0.001197284 17 6 -0.001629399 0.000004591 -0.001197284 18 6 -0.000816688 -0.000001835 -0.000489119 19 8 -0.000461176 0.000000001 -0.000091776 20 1 -0.000182179 0.000005000 -0.000131764 21 1 -0.000182179 -0.000004999 -0.000131764 22 8 -0.000643849 0.000016558 -0.000271917 23 8 -0.000643847 -0.000016556 -0.000271918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629399 RMS 0.000556850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002654008 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.54031 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801828 1.409355 0.586955 2 6 0 1.077661 0.724301 1.486307 3 6 0 1.077656 -0.724294 1.486311 4 6 0 1.801820 -1.409358 0.586963 5 1 0 1.809184 2.510850 0.577031 6 1 0 0.463335 1.231651 2.246177 7 1 0 0.463328 -1.231635 2.246184 8 1 0 1.809169 -2.510853 0.577047 9 6 0 2.649251 -0.760980 -0.441897 10 1 0 3.704421 -1.127286 -0.303646 11 1 0 2.316391 -1.128533 -1.452606 12 6 0 2.649256 0.760966 -0.441901 13 1 0 2.316399 1.128517 -1.452613 14 1 0 3.704428 1.127267 -0.303651 15 6 0 -1.579447 -1.136494 -0.362822 16 6 0 -0.637780 -0.674605 -1.431031 17 6 0 -0.637778 0.674603 -1.431031 18 6 0 -1.579443 1.136497 -0.362823 19 8 0 -2.143448 0.000003 0.251143 20 1 0 -0.078186 -1.380251 -2.045490 21 1 0 -0.078182 1.380247 -2.045491 22 8 0 -1.930331 -2.223271 0.057988 23 8 0 -1.930325 2.223276 0.057986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342591 0.000000 3 C 2.426051 1.448595 0.000000 4 C 2.818713 2.426051 1.342591 0.000000 5 H 1.101564 2.133932 3.439197 3.920227 0.000000 6 H 2.139196 1.101000 2.186436 3.394032 2.496739 7 H 3.394032 2.186436 1.101000 2.139196 4.313188 8 H 3.920227 3.439197 2.133932 1.101564 5.021703 9 C 2.546962 2.897227 2.487819 1.482258 3.528286 10 H 3.293566 3.678610 3.204097 2.119585 4.195659 11 H 3.296280 3.688449 3.214826 2.122143 4.197833 12 C 1.482258 2.487819 2.897227 2.546962 2.192268 13 H 2.122143 3.214827 3.688450 3.296281 2.507503 14 H 2.119585 3.204097 3.678610 3.293566 2.506363 15 C 4.337793 3.733906 3.263342 3.522713 5.066484 16 C 3.790362 3.662039 3.384682 3.250201 4.490776 17 C 3.250201 3.384680 3.662037 3.790361 3.659473 18 C 3.522716 3.263340 3.733901 4.337789 3.775575 19 O 4.202886 3.525022 3.525019 4.202881 4.694024 20 H 4.271548 4.270680 3.773575 3.234977 5.057712 21 H 3.234974 3.773570 4.270677 4.271547 3.423162 22 O 5.234959 4.447054 3.651716 3.856322 6.055187 23 O 3.856325 3.651712 4.447047 5.234954 3.786296 6 7 8 9 10 6 H 0.000000 7 H 2.463286 0.000000 8 H 4.313188 2.496739 0.000000 9 C 3.996817 3.496506 2.192268 0.000000 10 H 4.750875 4.125191 2.506363 1.125467 0.000000 11 H 4.762907 4.138299 2.507503 1.125800 1.801871 12 C 3.496506 3.996817 3.528286 1.521946 2.167483 13 H 4.138300 4.762907 4.197834 2.168532 2.887105 14 H 4.125191 4.750874 4.195658 2.167483 2.254553 15 C 4.072830 3.314950 3.775570 4.246075 5.284207 16 C 4.285804 3.878741 3.659473 3.433718 4.508950 17 C 3.878738 4.285802 4.490775 3.720732 4.834511 18 C 3.314947 4.072823 5.066479 4.635572 5.748690 19 O 3.506057 3.506052 4.694016 4.901976 5.981316 20 H 5.053086 4.328255 3.423166 3.223960 4.172065 21 H 4.328248 5.053082 5.057712 3.820374 4.861053 22 O 4.738596 3.391335 3.786289 4.833297 5.751730 23 O 3.391328 4.738586 6.055180 5.488914 6.565623 11 12 13 14 15 11 H 0.000000 12 C 2.168532 0.000000 13 H 2.257050 1.125800 0.000000 14 H 2.887106 1.125467 1.801871 0.000000 15 C 4.045398 4.635573 4.636328 5.748691 0.000000 16 C 2.988920 3.720732 3.461053 4.834511 1.497047 17 C 3.461052 3.433720 2.988924 4.508952 2.303885 18 C 4.636326 4.246078 4.045404 5.284211 2.272992 19 O 4.905764 4.901978 4.905769 5.981319 1.409495 20 H 2.479692 3.820373 3.518445 4.861051 2.268165 21 H 3.518447 3.223961 2.479696 4.172067 3.379225 22 O 4.638426 5.488915 5.617038 6.565623 1.217080 23 O 5.617037 4.833301 4.638434 5.751735 3.404152 16 17 18 19 20 16 C 0.000000 17 C 1.349208 0.000000 18 C 2.303885 1.497047 0.000000 19 O 2.356235 2.356235 1.409495 0.000000 20 H 1.090248 2.216558 3.379225 3.383036 0.000000 21 H 2.216558 1.090248 2.268165 3.383036 2.760498 22 O 2.507236 3.505075 3.404152 2.241802 2.926730 23 O 3.505075 2.507236 1.217080 2.241802 4.565132 21 22 23 21 H 0.000000 22 O 4.565132 0.000000 23 O 2.926730 4.446547 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): 1.1608749 0.6968973 0.5693020 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6058385712 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000279 0.000000 0.000116 Rot= 1.000000 0.000000 -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) = -0.885535957056E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.44D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.78D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.96D-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 0.001109577 -0.000000889 0.000695917 2 6 0.001290637 -0.000001061 0.000842550 3 6 0.001290639 0.000001058 0.000842551 4 6 0.001109581 0.000000887 0.000695920 5 1 0.000102885 -0.000000839 0.000066133 6 1 0.000129564 -0.000001048 0.000085562 7 1 0.000129564 0.000001048 0.000085562 8 1 0.000102885 0.000000839 0.000066133 9 6 0.000650089 -0.000003670 0.000329155 10 1 0.000053816 0.000000522 -0.000016840 11 1 0.000015277 0.000002584 0.000047175 12 6 0.000650088 0.000003668 0.000329154 13 1 0.000015278 -0.000002584 0.000047175 14 1 0.000053816 -0.000000522 -0.000016839 15 6 -0.000780372 0.000002177 -0.000468799 16 6 -0.001548028 -0.000004546 -0.001128133 17 6 -0.001548030 0.000004549 -0.001128136 18 6 -0.000780373 -0.000002173 -0.000468804 19 8 -0.000441041 0.000000000 -0.000097191 20 1 -0.000173320 0.000004805 -0.000123696 21 1 -0.000173320 -0.000004805 -0.000123697 22 8 -0.000629607 0.000014433 -0.000280428 23 8 -0.000629605 -0.000014434 -0.000280424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548030 RMS 0.000532624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002671835 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.79914 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.811276 1.409356 0.592929 2 6 0 1.088845 0.724295 1.493606 3 6 0 1.088840 -0.724287 1.493610 4 6 0 1.811268 -1.409358 0.592938 5 1 0 1.819533 2.510837 0.583702 6 1 0 0.476664 1.231609 2.255201 7 1 0 0.476657 -1.231593 2.255209 8 1 0 1.819518 -2.510839 0.583718 9 6 0 2.654789 -0.760974 -0.439096 10 1 0 3.710479 -1.127357 -0.305241 11 1 0 2.317634 -1.128437 -1.448435 12 6 0 2.654794 0.760961 -0.439100 13 1 0 2.317643 1.128420 -1.448442 14 1 0 3.710486 1.127337 -0.305246 15 6 0 -1.586169 -1.136483 -0.366817 16 6 0 -0.650955 -0.674580 -1.440717 17 6 0 -0.650953 0.674579 -1.440718 18 6 0 -1.586165 1.136486 -0.366818 19 8 0 -2.146379 0.000003 0.250588 20 1 0 -0.095176 -1.380205 -2.058658 21 1 0 -0.095172 1.380201 -2.058660 22 8 0 -1.934453 -2.223238 0.056149 23 8 0 -1.934447 2.223243 0.056147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342548 0.000000 3 C 2.426020 1.448582 0.000000 4 C 2.818714 2.426020 1.342548 0.000000 5 H 1.101550 2.133908 3.439167 3.920214 0.000000 6 H 2.139143 1.100981 2.186392 3.393964 2.496723 7 H 3.393964 2.186392 1.100981 2.139143 4.313123 8 H 3.920214 3.439167 2.133908 1.101550 5.021676 9 C 2.546944 2.897161 2.487749 1.482236 3.528245 10 H 3.293720 3.679325 3.204890 2.119729 4.195515 11 H 3.296051 3.687566 3.213861 2.121916 4.197856 12 C 1.482236 2.487749 2.897161 2.546944 2.192225 13 H 2.121916 3.213861 3.687567 3.296052 2.507748 14 H 2.119729 3.204889 3.679324 3.293719 2.505994 15 C 4.352590 3.752248 3.284322 3.540927 5.079885 16 C 3.813278 3.687005 3.411692 3.276918 4.510927 17 C 3.276918 3.411690 3.687003 3.813277 3.684212 18 C 3.540929 3.284320 3.752243 4.352586 3.793561 19 O 4.215033 3.540673 3.540670 4.215029 4.705710 20 H 4.295011 4.295277 3.801412 3.265936 5.078226 21 H 3.265932 3.801407 4.295274 4.295011 3.453477 22 O 5.245413 4.460332 3.667895 3.870526 6.064832 23 O 3.870528 3.667891 4.460325 5.245408 3.801761 6 7 8 9 10 6 H 0.000000 7 H 2.463202 0.000000 8 H 4.313123 2.496723 0.000000 9 C 3.996730 3.496429 2.192225 0.000000 10 H 4.751646 4.126060 2.505994 1.125448 0.000000 11 H 4.761922 4.137247 2.507748 1.125819 1.801918 12 C 3.496429 3.996730 3.528245 1.521935 2.167517 13 H 4.137248 4.761923 4.197857 2.168469 2.887114 14 H 4.126060 4.751645 4.195515 2.167517 2.254694 15 C 4.091224 3.337561 3.793556 4.258163 5.297013 16 C 4.308700 3.904055 3.684212 3.455236 4.529506 17 C 3.904052 4.308697 4.510926 3.740587 4.853696 18 C 3.337559 4.091217 5.079880 4.646641 5.760487 19 O 3.523589 3.523585 4.705703 4.909782 5.990214 20 H 5.075229 4.354139 3.453482 3.250959 4.197786 21 H 4.354132 5.075226 5.078227 3.843163 4.883165 22 O 4.752397 3.410671 3.801755 4.841966 5.761668 23 O 3.410664 4.752387 6.064826 5.496535 6.574367 11 12 13 14 15 11 H 0.000000 12 C 2.168469 0.000000 13 H 2.256856 1.125819 0.000000 14 H 2.887115 1.125448 1.801918 0.000000 15 C 4.050881 4.646642 4.641060 5.760488 0.000000 16 C 3.003093 3.740587 3.473247 4.853697 1.497077 17 C 3.473246 3.455238 3.003097 4.529508 2.303874 18 C 4.641058 4.258166 4.050887 5.297017 2.272969 19 O 4.907898 4.909785 4.907903 5.990217 1.409477 20 H 2.501482 3.843162 3.533731 4.883163 2.268212 21 H 3.533733 3.250960 2.501486 4.197789 3.379216 22 O 4.641402 5.496536 5.619406 6.574367 1.217062 23 O 5.619405 4.841970 4.641410 5.761673 3.404108 16 17 18 19 20 16 C 0.000000 17 C 1.349159 0.000000 18 C 2.303874 1.497077 0.000000 19 O 2.356240 2.356240 1.409477 0.000000 20 H 1.090251 2.216500 3.379216 3.383049 0.000000 21 H 2.216500 1.090251 2.268212 3.383049 2.760406 22 O 2.507253 3.505043 3.404108 2.241767 2.926783 23 O 3.505043 2.507253 1.217062 2.241767 4.565101 21 22 23 21 H 0.000000 22 O 4.565101 0.000000 23 O 2.926783 4.446481 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): 1.1581362 0.6916648 0.5664673 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0494622319 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000281 0.000000 0.000121 Rot= 1.000000 0.000000 -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) = -0.888902235143E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=7.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.94D-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 0.001050267 -0.000001976 0.000657490 2 6 0.001256499 -0.000000521 0.000823258 3 6 0.001256501 0.000000518 0.000823259 4 6 0.001050270 0.000001974 0.000657492 5 1 0.000095926 -0.000000713 0.000061208 6 1 0.000127203 -0.000001072 0.000083877 7 1 0.000127203 0.000001071 0.000083878 8 1 0.000095927 0.000000713 0.000061209 9 6 0.000610830 -0.000003550 0.000308569 10 1 0.000050332 0.000000662 -0.000015815 11 1 0.000014756 0.000002266 0.000044558 12 6 0.000610831 0.000003549 0.000308569 13 1 0.000014755 -0.000002266 0.000044557 14 1 0.000050332 -0.000000662 -0.000015816 15 6 -0.000745404 0.000002466 -0.000448606 16 6 -0.001469203 -0.000004464 -0.001061498 17 6 -0.001469203 0.000004468 -0.001061498 18 6 -0.000745404 -0.000002467 -0.000448601 19 8 -0.000422615 0.000000001 -0.000101925 20 1 -0.000164632 0.000004613 -0.000115928 21 1 -0.000164632 -0.000004612 -0.000115928 22 8 -0.000615270 0.000012551 -0.000286153 23 8 -0.000615269 -0.000012548 -0.000286155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469203 RMS 0.000509029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002696926 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.05797 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.820650 1.409353 0.598838 2 6 0 1.100230 0.724287 1.501063 3 6 0 1.100226 -0.724280 1.501068 4 6 0 1.820642 -1.409355 0.598847 5 1 0 1.829652 2.510819 0.590176 6 1 0 0.490320 1.231571 2.264471 7 1 0 0.490313 -1.231555 2.264479 8 1 0 1.829637 -2.510821 0.590191 9 6 0 2.660245 -0.760969 -0.436347 10 1 0 3.716437 -1.127411 -0.306817 11 1 0 2.318897 -1.128358 -1.444317 12 6 0 2.660250 0.760955 -0.436351 13 1 0 2.318906 1.128341 -1.444324 14 1 0 3.716445 1.127391 -0.306823 15 6 0 -1.592894 -1.136473 -0.370818 16 6 0 -0.664046 -0.674558 -1.450260 17 6 0 -0.664044 0.674557 -1.450261 18 6 0 -1.592891 1.136476 -0.370820 19 8 0 -2.149325 0.000003 0.249974 20 1 0 -0.112062 -1.380170 -2.071611 21 1 0 -0.112058 1.380167 -2.071613 22 8 0 -1.938670 -2.223212 0.054191 23 8 0 -1.938664 2.223216 0.054188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342509 0.000000 3 C 2.425988 1.448568 0.000000 4 C 2.818707 2.425988 1.342509 0.000000 5 H 1.101537 2.133885 3.439135 3.920194 0.000000 6 H 2.139093 1.100963 2.186349 3.393899 2.496708 7 H 3.393899 2.186349 1.100963 2.139093 4.313060 8 H 3.920194 3.439135 2.133885 1.101537 5.021640 9 C 2.546924 2.897100 2.487686 1.482216 3.528205 10 H 3.293841 3.679913 3.205546 2.119849 4.195387 11 H 3.295863 3.686830 3.213057 2.121730 4.197872 12 C 1.482216 2.487686 2.897100 2.546924 2.192184 13 H 2.121730 3.213057 3.686830 3.295863 2.507948 14 H 2.119849 3.205546 3.679912 3.293841 2.505687 15 C 4.367350 3.770847 3.305565 3.559065 5.093139 16 C 3.836040 3.712108 3.438817 3.303398 4.530842 17 C 3.303398 3.438815 3.712106 3.836039 3.708606 18 C 3.559068 3.305563 3.770842 4.367346 3.811316 19 O 4.227136 3.556603 3.556600 4.227132 4.717223 20 H 4.318347 4.320000 3.829343 3.296596 5.098545 21 H 3.296592 3.829339 4.319997 4.318346 3.483350 22 O 5.255916 4.473936 3.684445 3.884770 6.074420 23 O 3.884773 3.684441 4.473929 5.255911 3.817093 6 7 8 9 10 6 H 0.000000 7 H 2.463126 0.000000 8 H 4.313060 2.496708 0.000000 9 C 3.996649 3.496357 2.192184 0.000000 10 H 4.752279 4.126777 2.505686 1.125433 0.000000 11 H 4.761100 4.136368 2.507949 1.125832 1.801950 12 C 3.496357 3.996649 3.528205 1.521924 2.167542 13 H 4.136369 4.761101 4.197873 2.168415 2.887115 14 H 4.126777 4.752278 4.195387 2.167542 2.254802 15 C 4.110008 3.360594 3.811311 4.270186 5.309725 16 C 4.331872 3.929641 3.708606 3.476549 4.549854 17 C 3.929638 4.331870 4.530841 3.760273 4.872696 18 C 3.360591 4.110001 5.093134 4.657655 5.772196 19 O 3.541566 3.541562 4.717216 4.917528 5.999021 20 H 5.097614 4.380254 3.483355 3.277680 4.223244 21 H 4.380247 5.097611 5.098546 3.865775 4.905082 22 O 4.766640 3.430557 3.817087 4.850649 5.771598 23 O 3.430550 4.766630 6.074413 5.504175 6.583099 11 12 13 14 15 11 H 0.000000 12 C 2.168415 0.000000 13 H 2.256699 1.125832 0.000000 14 H 2.887116 1.125433 1.801950 0.000000 15 C 4.056425 4.657657 4.645856 5.772197 0.000000 16 C 3.017270 3.760273 3.485467 4.872696 1.497104 17 C 3.485466 3.476551 3.017274 4.549856 2.303863 18 C 4.645854 4.270189 4.056431 5.309729 2.272948 19 O 4.910075 4.917530 4.910080 5.999024 1.409459 20 H 2.523187 3.865774 3.549046 4.905080 2.268248 21 H 3.549048 3.277681 2.523191 4.223247 3.379209 22 O 4.644471 5.504176 5.621868 6.583099 1.217044 23 O 5.621867 4.850654 4.644479 5.771604 3.404070 16 17 18 19 20 16 C 0.000000 17 C 1.349114 0.000000 18 C 2.303863 1.497104 0.000000 19 O 2.356243 2.356243 1.409459 0.000000 20 H 1.090253 2.216453 3.379209 3.383057 0.000000 21 H 2.216453 1.090253 2.268248 3.383057 2.760337 22 O 2.507263 3.505012 3.404070 2.241738 2.926816 23 O 3.505012 2.507263 1.217044 2.241738 4.565073 21 22 23 21 H 0.000000 22 O 4.565073 0.000000 23 O 2.926816 4.446428 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): 1.1554343 0.6864736 0.5636293 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4964282968 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000283 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000059 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) = -0.892115663271E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.12D-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=5.61D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.60D-08 Max=7.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.93D-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 0.000994690 -0.000002888 0.000621153 2 6 0.001219691 0.000000020 0.000800420 3 6 0.001219691 -0.000000022 0.000800420 4 6 0.000994695 0.000002886 0.000621156 5 1 0.000089624 -0.000000624 0.000056761 6 1 0.000124370 -0.000001096 0.000081719 7 1 0.000124370 0.000001096 0.000081719 8 1 0.000089625 0.000000624 0.000056761 9 6 0.000574586 -0.000003453 0.000289352 10 1 0.000047095 0.000000777 -0.000014909 11 1 0.000014226 0.000001999 0.000042130 12 6 0.000574585 0.000003452 0.000289351 13 1 0.000014228 -0.000001998 0.000042130 14 1 0.000047095 -0.000000778 -0.000014907 15 6 -0.000711695 0.000002717 -0.000428534 16 6 -0.001392829 -0.000004354 -0.000997296 17 6 -0.001392831 0.000004357 -0.000997299 18 6 -0.000711696 -0.000002714 -0.000428541 19 8 -0.000405762 0.000000000 -0.000106012 20 1 -0.000156130 0.000004424 -0.000108459 21 1 -0.000156131 -0.000004423 -0.000108460 22 8 -0.000600749 0.000010886 -0.000289331 23 8 -0.000600748 -0.000010887 -0.000289326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392831 RMS 0.000486003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002731816 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.31680 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829966 1.409347 0.604688 2 6 0 1.111799 0.724280 1.508654 3 6 0 1.111795 -0.724273 1.508658 4 6 0 1.829958 -1.409349 0.604697 5 1 0 1.839577 2.510798 0.596475 6 1 0 0.504271 1.231537 2.273949 7 1 0 0.504264 -1.231521 2.273957 8 1 0 1.839562 -2.510801 0.596490 9 6 0 2.665632 -0.760964 -0.433645 10 1 0 3.722311 -1.127451 -0.308381 11 1 0 2.320180 -1.128296 -1.440247 12 6 0 2.665637 0.760950 -0.433649 13 1 0 2.320189 1.128279 -1.440254 14 1 0 3.722318 1.127431 -0.308386 15 6 0 -1.599628 -1.136463 -0.374823 16 6 0 -0.677051 -0.674538 -1.459657 17 6 0 -0.677049 0.674537 -1.459658 18 6 0 -1.599625 1.136465 -0.374824 19 8 0 -2.152296 0.000003 0.249302 20 1 0 -0.128837 -1.380146 -2.084343 21 1 0 -0.128833 1.380142 -2.084345 22 8 0 -1.942985 -2.223191 0.052121 23 8 0 -1.942978 2.223195 0.052118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342473 0.000000 3 C 2.425956 1.448553 0.000000 4 C 2.818695 2.425956 1.342473 0.000000 5 H 1.101524 2.133865 3.439103 3.920168 0.000000 6 H 2.139046 1.100944 2.186309 3.393837 2.496692 7 H 3.393837 2.186309 1.100944 2.139046 4.312999 8 H 3.920168 3.439103 2.133865 1.101524 5.021599 9 C 2.546904 2.897045 2.487628 1.482197 3.528164 10 H 3.293935 3.680393 3.206084 2.119948 4.195272 11 H 3.295709 3.686223 3.212394 2.121581 4.197883 12 C 1.482197 2.487628 2.897045 2.546904 2.192145 13 H 2.121581 3.212394 3.686224 3.295710 2.508109 14 H 2.119948 3.206084 3.680392 3.293934 2.505433 15 C 4.382089 3.789682 3.327043 3.577147 5.106277 16 C 3.858656 3.737318 3.466026 3.329654 4.550545 17 C 3.329654 3.466024 3.737316 3.858655 3.732686 18 C 3.577150 3.327042 3.789677 4.382085 3.828880 19 O 4.239217 3.572795 3.572793 4.239213 4.728602 20 H 4.341551 4.344815 3.857330 3.326960 5.118680 21 H 3.326957 3.857326 4.344812 4.341551 3.512807 22 O 5.266480 4.487848 3.701343 3.899073 6.083975 23 O 3.899076 3.701339 4.487841 5.266476 3.832331 6 7 8 9 10 6 H 0.000000 7 H 2.463058 0.000000 8 H 4.312999 2.496692 0.000000 9 C 3.996574 3.496290 2.192145 0.000000 10 H 4.752792 4.127363 2.505433 1.125422 0.000000 11 H 4.760419 4.135640 2.508110 1.125841 1.801969 12 C 3.496290 3.996574 3.528164 1.521914 2.167559 13 H 4.135641 4.760420 4.197884 2.168370 2.887109 14 H 4.127362 4.752791 4.195271 2.167559 2.254882 15 C 4.129141 3.383997 3.828875 4.282161 5.322361 16 C 4.355279 3.955453 3.732686 3.497670 4.570006 17 C 3.955450 4.355277 4.550544 3.779798 4.891520 18 C 3.383994 4.129135 5.106272 4.668630 5.783834 19 O 3.559947 3.559943 4.728595 4.925232 6.007759 20 H 5.120198 4.406551 3.512811 3.304126 4.248439 21 H 4.406544 5.120195 5.118681 3.888210 4.926802 22 O 4.781289 3.450941 3.832325 4.859364 5.781538 23 O 3.450935 4.781279 6.083968 5.511847 6.591835 11 12 13 14 15 11 H 0.000000 12 C 2.168370 0.000000 13 H 2.256574 1.125841 0.000000 14 H 2.887110 1.125422 1.801969 0.000000 15 C 4.062031 4.668631 4.650716 5.783835 0.000000 16 C 3.031447 3.779799 3.497709 4.891520 1.497127 17 C 3.497708 3.497672 3.031451 4.570008 2.303853 18 C 4.650714 4.282164 4.062037 5.322365 2.272928 19 O 4.912299 4.925235 4.912304 6.007762 1.409442 20 H 2.544794 3.888209 3.564376 4.926801 2.268274 21 H 3.564378 3.304127 2.544798 4.248442 3.379202 22 O 4.647638 5.511847 5.624427 6.591835 1.217026 23 O 5.624426 4.859368 4.647646 5.781544 3.404037 16 17 18 19 20 16 C 0.000000 17 C 1.349074 0.000000 18 C 2.303853 1.497127 0.000000 19 O 2.356245 2.356245 1.409442 0.000000 20 H 1.090254 2.216413 3.379202 3.383060 0.000000 21 H 2.216413 1.090254 2.268274 3.383060 2.760288 22 O 2.507267 3.504981 3.404037 2.241714 2.926830 23 O 3.504981 2.507267 1.217026 2.241714 4.565046 21 22 23 21 H 0.000000 22 O 4.565046 0.000000 23 O 2.926831 4.446386 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): 1.1527743 0.6813222 0.5607863 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9467402558 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000286 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000059 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) = -0.895179909350E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.12D-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=5.60D-04 Max=4.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.53D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000942404 -0.000003654 0.000586628 2 6 0.001180588 0.000000546 0.000774563 3 6 0.001180590 -0.000000549 0.000774565 4 6 0.000942406 0.000003653 0.000586629 5 1 0.000083886 -0.000000562 0.000052719 6 1 0.000121122 -0.000001119 0.000079160 7 1 0.000121123 0.000001119 0.000079160 8 1 0.000083887 0.000000562 0.000052720 9 6 0.000541182 -0.000003374 0.000271450 10 1 0.000044093 0.000000872 -0.000014070 11 1 0.000013730 0.000001774 0.000039869 12 6 0.000541184 0.000003373 0.000271452 13 1 0.000013729 -0.000001774 0.000039869 14 1 0.000044093 -0.000000872 -0.000014071 15 6 -0.000679158 0.000002918 -0.000408641 16 6 -0.001318863 -0.000004223 -0.000935492 17 6 -0.001318863 0.000004226 -0.000935491 18 6 -0.000679156 -0.000002918 -0.000408637 19 8 -0.000390351 0.000000000 -0.000109467 20 1 -0.000147831 0.000004240 -0.000101291 21 1 -0.000147831 -0.000004240 -0.000101291 22 8 -0.000585980 0.000009433 -0.000290166 23 8 -0.000585981 -0.000009431 -0.000290168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318863 RMS 0.000463511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002775121 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.57563 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839238 1.409338 0.610483 2 6 0 1.123536 0.724273 1.516354 3 6 0 1.123532 -0.724265 1.516358 4 6 0 1.839229 -1.409341 0.610491 5 1 0 1.849339 2.510776 0.602620 6 1 0 0.518485 1.231506 2.283598 7 1 0 0.518478 -1.231491 2.283606 8 1 0 1.849325 -2.510779 0.602635 9 6 0 2.670964 -0.760959 -0.430985 10 1 0 3.728114 -1.127478 -0.309933 11 1 0 2.321488 -1.128247 -1.436218 12 6 0 2.670969 0.760945 -0.430990 13 1 0 2.321496 1.128231 -1.436225 14 1 0 3.728122 1.127458 -0.309938 15 6 0 -1.606374 -1.136453 -0.378828 16 6 0 -0.689971 -0.674520 -1.468906 17 6 0 -0.689969 0.674518 -1.468907 18 6 0 -1.606370 1.136456 -0.378829 19 8 0 -2.155301 0.000003 0.248570 20 1 0 -0.145493 -1.380130 -2.096850 21 1 0 -0.145489 1.380127 -2.096851 22 8 0 -1.947400 -2.223175 0.049948 23 8 0 -1.947393 2.223180 0.049945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342440 0.000000 3 C 2.425924 1.448538 0.000000 4 C 2.818679 2.425924 1.342440 0.000000 5 H 1.101512 2.133845 3.439070 3.920138 0.000000 6 H 2.139001 1.100926 2.186271 3.393778 2.496676 7 H 3.393778 2.186271 1.100926 2.139001 4.312942 8 H 3.920138 3.439070 2.133845 1.101512 5.021555 9 C 2.546883 2.896994 2.487577 1.482179 3.528123 10 H 3.294003 3.680779 3.206520 2.120027 4.195169 11 H 3.295587 3.685729 3.211854 2.121463 4.197890 12 C 1.482179 2.487577 2.896994 2.546883 2.192107 13 H 2.121463 3.211855 3.685730 3.295587 2.508237 14 H 2.120027 3.206519 3.680778 3.294003 2.505225 15 C 4.396820 3.808730 3.348733 3.595191 5.119323 16 C 3.881136 3.762606 3.493289 3.355698 4.570057 17 C 3.355697 3.493287 3.762604 3.881135 3.756481 18 C 3.595194 3.348732 3.808725 4.396816 3.846288 19 O 4.251299 3.589236 3.589233 4.251294 4.739881 20 H 4.364624 4.369690 3.885339 3.357033 5.138643 21 H 3.357030 3.885334 4.369687 4.364624 3.541872 22 O 5.277118 4.502049 3.718563 3.913450 6.093519 23 O 3.913453 3.718559 4.502042 5.277113 3.847511 6 7 8 9 10 6 H 0.000000 7 H 2.462997 0.000000 8 H 4.312942 2.496676 0.000000 9 C 3.996504 3.496227 2.192107 0.000000 10 H 4.753202 4.127836 2.505225 1.125414 0.000000 11 H 4.759862 4.135044 2.508237 1.125845 1.801976 12 C 3.496227 3.996504 3.528123 1.521904 2.167569 13 H 4.135045 4.759863 4.197890 2.168333 2.887097 14 H 4.127835 4.753201 4.195168 2.167569 2.254936 15 C 4.148586 3.407724 3.846283 4.294104 5.334941 16 C 4.378880 3.981446 3.756481 3.518612 4.589974 17 C 3.981443 4.378877 4.570056 3.799177 4.910180 18 C 3.407721 4.148580 5.119318 4.679582 5.795418 19 O 3.578696 3.578692 4.739874 4.932919 6.016453 20 H 5.142941 4.432984 3.541876 3.330302 4.273376 21 H 4.432977 5.142937 5.138643 3.910469 4.948329 22 O 4.796312 3.471775 3.847505 4.868127 5.791505 23 O 3.471768 4.796302 6.093512 5.519565 6.600591 11 12 13 14 15 11 H 0.000000 12 C 2.168333 0.000000 13 H 2.256478 1.125845 0.000000 14 H 2.887098 1.125414 1.801976 0.000000 15 C 4.067707 4.679583 4.655646 5.795419 0.000000 16 C 3.045623 3.799177 3.509973 4.910180 1.497147 17 C 3.509972 3.518614 3.045627 4.589977 2.303842 18 C 4.655644 4.294108 4.067713 5.334944 2.272909 19 O 4.914580 4.932921 4.914585 6.016456 1.409425 20 H 2.566296 3.910467 3.579712 4.948328 2.268292 21 H 3.579714 3.330303 2.566300 4.273378 3.379196 22 O 4.650909 5.519566 5.627087 6.600591 1.217010 23 O 5.627085 4.868131 4.650917 5.791510 3.404008 16 17 18 19 20 16 C 0.000000 17 C 1.349038 0.000000 18 C 2.303842 1.497147 0.000000 19 O 2.356246 2.356246 1.409425 0.000000 20 H 1.090255 2.216382 3.379196 3.383059 0.000000 21 H 2.216382 1.090255 2.268292 3.383059 2.760257 22 O 2.507265 3.504951 3.404008 2.241694 2.926830 23 O 3.504951 2.507265 1.217010 2.241694 4.565021 21 22 23 21 H 0.000000 22 O 4.565021 0.000000 23 O 2.926830 4.446355 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): 1.1501610 0.6762091 0.5579366 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4003679438 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000290 0.000000 0.000134 Rot= 1.000000 0.000000 -0.000059 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) = -0.898098462284E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.12D-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=5.59D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.91D-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 0.000893034 -0.000004295 0.000553693 2 6 0.001139558 0.000001049 0.000746193 3 6 0.001139559 -0.000001051 0.000746194 4 6 0.000893039 0.000004294 0.000553697 5 1 0.000078636 -0.000000520 0.000049024 6 1 0.000117516 -0.000001141 0.000076270 7 1 0.000117516 0.000001141 0.000076270 8 1 0.000078636 0.000000519 0.000049024 9 6 0.000510456 -0.000003304 0.000254814 10 1 0.000041316 0.000000946 -0.000013272 11 1 0.000013286 0.000001584 0.000037755 12 6 0.000510455 0.000003303 0.000254813 13 1 0.000013288 -0.000001583 0.000037755 14 1 0.000041316 -0.000000947 -0.000013270 15 6 -0.000647736 0.000003086 -0.000388943 16 6 -0.001247293 -0.000004077 -0.000876065 17 6 -0.001247297 0.000004079 -0.000876069 18 6 -0.000647739 -0.000003082 -0.000388948 19 8 -0.000376228 -0.000000001 -0.000112308 20 1 -0.000139748 0.000004062 -0.000094424 21 1 -0.000139749 -0.000004062 -0.000094424 22 8 -0.000570912 0.000008165 -0.000288891 23 8 -0.000570909 -0.000008166 -0.000288888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247297 RMS 0.000441533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002826229 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.83446 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848478 1.409329 0.616225 2 6 0 1.135425 0.724265 1.524141 3 6 0 1.135421 -0.724258 1.524145 4 6 0 1.848469 -1.409331 0.616234 5 1 0 1.858968 2.510753 0.608628 6 1 0 0.532931 1.231479 2.293382 7 1 0 0.532924 -1.231464 2.293390 8 1 0 1.858953 -2.510755 0.608643 9 6 0 2.676257 -0.760954 -0.428363 10 1 0 3.733863 -1.127494 -0.311474 11 1 0 2.322827 -1.128212 -1.432224 12 6 0 2.676262 0.760940 -0.428367 13 1 0 2.322836 1.128195 -1.432230 14 1 0 3.733870 1.127474 -0.311479 15 6 0 -1.613136 -1.136444 -0.382831 16 6 0 -0.702806 -0.674503 -1.478006 17 6 0 -0.702804 0.674502 -1.478007 18 6 0 -1.613132 1.136447 -0.382832 19 8 0 -2.158348 0.000003 0.247779 20 1 0 -0.162027 -1.380123 -2.109128 21 1 0 -0.162023 1.380119 -2.109130 22 8 0 -1.951918 -2.223164 0.047680 23 8 0 -1.951911 2.223169 0.047677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342411 0.000000 3 C 2.425893 1.448522 0.000000 4 C 2.818659 2.425893 1.342411 0.000000 5 H 1.101500 2.133827 3.439038 3.920105 0.000000 6 H 2.138959 1.100907 2.186235 3.393721 2.496660 7 H 3.393721 2.186235 1.100907 2.138959 4.312887 8 H 3.920105 3.439038 2.133827 1.101500 5.021508 9 C 2.546862 2.896948 2.487531 1.482163 3.528083 10 H 3.294051 3.681083 3.206867 2.120090 4.195075 11 H 3.295491 3.685334 3.211422 2.121373 4.197893 12 C 1.482163 2.487531 2.896948 2.546862 2.192070 13 H 2.121373 3.211422 3.685335 3.295492 2.508334 14 H 2.120090 3.206867 3.681082 3.294050 2.505058 15 C 4.411557 3.827971 3.370611 3.613213 5.132303 16 C 3.903487 3.787945 3.520578 3.381541 4.589399 17 C 3.381541 3.520576 3.787944 3.903486 3.780018 18 C 3.613215 3.370609 3.827966 4.411553 3.863572 19 O 4.263403 3.605911 3.605908 4.263398 4.751095 20 H 4.387564 4.394595 3.913337 3.386820 5.158442 21 H 3.386816 3.913332 4.394593 4.387564 3.570566 22 O 5.287840 4.516521 3.736085 3.927916 6.103071 23 O 3.927918 3.736081 4.516514 5.287835 3.862663 6 7 8 9 10 6 H 0.000000 7 H 2.462943 0.000000 8 H 4.312887 2.496660 0.000000 9 C 3.996439 3.496168 2.192070 0.000000 10 H 4.753524 4.128211 2.505057 1.125409 0.000000 11 H 4.759412 4.134563 2.508334 1.125845 1.801972 12 C 3.496168 3.996439 3.528083 1.521894 2.167572 13 H 4.134563 4.759414 4.197893 2.168304 2.887079 14 H 4.128211 4.753523 4.195074 2.167572 2.254968 15 C 4.168306 3.431728 3.863568 4.306037 5.347482 16 C 4.402634 4.007576 3.780018 3.539391 4.609776 17 C 4.007573 4.402632 4.589398 3.818421 4.928692 18 C 3.431726 4.168300 5.132298 4.690529 5.806968 19 O 3.597778 3.597774 4.751088 4.940609 6.025127 20 H 5.165803 4.459509 3.570570 3.356218 4.298062 21 H 4.459502 5.165800 5.158443 3.932557 4.969670 22 O 4.811675 3.493011 3.862658 4.876953 5.801516 23 O 3.493004 4.811665 6.103065 5.527345 6.609384 11 12 13 14 15 11 H 0.000000 12 C 2.168304 0.000000 13 H 2.256407 1.125845 0.000000 14 H 2.887080 1.125409 1.801972 0.000000 15 C 4.073463 4.690530 4.660655 5.806969 0.000000 16 C 3.059805 3.818421 3.522262 4.928692 1.497164 17 C 3.522261 3.539393 3.059809 4.609778 2.303832 18 C 4.660652 4.306040 4.073469 5.347486 2.272891 19 O 4.916931 4.940612 4.916936 6.025130 1.409409 20 H 2.587694 3.932555 3.595051 4.969668 2.268303 21 H 3.595053 3.356219 2.587698 4.298065 3.379190 22 O 4.654297 5.527345 5.629855 6.609384 1.216994 23 O 5.629853 4.876958 4.654305 5.801521 3.403983 16 17 18 19 20 16 C 0.000000 17 C 1.349005 0.000000 18 C 2.303832 1.497164 0.000000 19 O 2.356246 2.356246 1.409409 0.000000 20 H 1.090255 2.216356 3.379190 3.383054 0.000000 21 H 2.216356 1.090255 2.268303 3.383054 2.760242 22 O 2.507260 3.504922 3.403983 2.241679 2.926815 23 O 3.504922 2.507260 1.216994 2.241679 4.564997 21 22 23 21 H 0.000000 22 O 4.564997 0.000000 23 O 2.926815 4.446333 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): 1.1475988 0.6711325 0.5550786 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8572540755 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000293 0.000000 0.000138 Rot= 1.000000 0.000000 -0.000059 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) = -0.900874750904E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.38D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.94D-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 0.000846290 -0.000004823 0.000522182 2 6 0.001096948 0.000001511 0.000715786 3 6 0.001096951 -0.000001512 0.000715789 4 6 0.000846290 0.000004822 0.000522182 5 1 0.000073807 -0.000000492 0.000045628 6 1 0.000113605 -0.000001158 0.000073114 7 1 0.000113605 0.000001158 0.000073114 8 1 0.000073808 0.000000492 0.000045628 9 6 0.000482236 -0.000003243 0.000239384 10 1 0.000038755 0.000001006 -0.000012482 11 1 0.000012920 0.000001423 0.000035769 12 6 0.000482239 0.000003242 0.000239386 13 1 0.000012919 -0.000001423 0.000035769 14 1 0.000038755 -0.000001005 -0.000012483 15 6 -0.000617391 0.000003208 -0.000369508 16 6 -0.001178140 -0.000003916 -0.000819038 17 6 -0.001178138 0.000003918 -0.000819036 18 6 -0.000617388 -0.000003208 -0.000369503 19 8 -0.000363256 0.000000000 -0.000114541 20 1 -0.000131900 0.000003889 -0.000087860 21 1 -0.000131901 -0.000003889 -0.000087860 22 8 -0.000555506 0.000007074 -0.000285708 23 8 -0.000555508 -0.000007073 -0.000285712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178140 RMS 0.000420070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002884521 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.09330 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857699 1.409317 0.621919 2 6 0 1.147451 0.724257 1.531993 3 6 0 1.147447 -0.724250 1.531997 4 6 0 1.857690 -1.409320 0.621928 5 1 0 1.868488 2.510728 0.614513 6 1 0 0.547581 1.231455 2.303268 7 1 0 0.547575 -1.231440 2.303276 8 1 0 1.868474 -2.510731 0.614529 9 6 0 2.681526 -0.760949 -0.425770 10 1 0 3.739572 -1.127500 -0.312998 11 1 0 2.324211 -1.128188 -1.428258 12 6 0 2.681531 0.760935 -0.425774 13 1 0 2.324219 1.128171 -1.428265 14 1 0 3.739580 1.127480 -0.313003 15 6 0 -1.619919 -1.136435 -0.386829 16 6 0 -0.715559 -0.674488 -1.486957 17 6 0 -0.715557 0.674487 -1.486958 18 6 0 -1.619915 1.136438 -0.386831 19 8 0 -2.161447 0.000003 0.246927 20 1 0 -0.178434 -1.380121 -2.121176 21 1 0 -0.178430 1.380118 -2.121177 22 8 0 -1.956541 -2.223157 0.045325 23 8 0 -1.956535 2.223162 0.045322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342384 0.000000 3 C 2.425863 1.448507 0.000000 4 C 2.818637 2.425863 1.342384 0.000000 5 H 1.101489 2.133809 3.439006 3.920070 0.000000 6 H 2.138919 1.100890 2.186202 3.393668 2.496643 7 H 3.393668 2.186202 1.100890 2.138919 4.312836 8 H 3.920070 3.439006 2.133809 1.101489 5.021459 9 C 2.546841 2.896905 2.487489 1.482147 3.528044 10 H 3.294080 3.681317 3.207138 2.120139 4.194990 11 H 3.295420 3.685024 3.211083 2.121306 4.197893 12 C 1.482147 2.487489 2.896905 2.546841 2.192034 13 H 2.121306 3.211083 3.685025 3.295421 2.508406 14 H 2.120139 3.207138 3.681316 3.294080 2.504924 15 C 4.426314 3.847387 3.392654 3.631229 5.145238 16 C 3.925717 3.813312 3.547866 3.407196 4.608587 17 C 3.407195 3.547864 3.813310 3.925716 3.803321 18 C 3.631231 3.392653 3.847383 4.426310 3.880763 19 O 4.275549 3.622809 3.622806 4.275545 4.762273 20 H 4.410371 4.419505 3.941294 3.416324 5.178088 21 H 3.416321 3.941290 4.419502 4.410371 3.598911 22 O 5.298656 4.531247 3.753886 3.942482 6.112651 23 O 3.942484 3.753882 4.531240 5.298651 3.877818 6 7 8 9 10 6 H 0.000000 7 H 2.462895 0.000000 8 H 4.312836 2.496643 0.000000 9 C 3.996379 3.496112 2.192034 0.000000 10 H 4.753770 4.128504 2.504924 1.125406 0.000000 11 H 4.759056 4.134180 2.508406 1.125842 1.801958 12 C 3.496112 3.996379 3.528044 1.521885 2.167570 13 H 4.134180 4.759057 4.197894 2.168280 2.887057 14 H 4.128503 4.753769 4.194989 2.167570 2.254981 15 C 4.188267 3.455969 3.880759 4.317978 5.360007 16 C 4.426505 4.033803 3.803321 3.560025 4.629427 17 C 4.033800 4.426503 4.608587 3.837547 4.947071 18 C 3.455966 4.188261 5.145233 4.701488 5.818503 19 O 3.617160 3.617156 4.762266 4.948329 6.033806 20 H 5.188750 4.486086 3.598915 3.381885 4.322511 21 H 4.486079 5.188747 5.178089 3.954481 4.990832 22 O 4.827347 3.514604 3.877812 4.885862 5.811589 23 O 3.514598 4.827337 6.112644 5.535201 6.618230 11 12 13 14 15 11 H 0.000000 12 C 2.168280 0.000000 13 H 2.256358 1.125842 0.000000 14 H 2.887058 1.125406 1.801958 0.000000 15 C 4.079314 4.701489 4.665753 5.818504 0.000000 16 C 3.074002 3.837547 3.534582 4.947071 1.497179 17 C 3.534581 3.560026 3.074006 4.629429 2.303821 18 C 4.665751 4.317981 4.079320 5.360011 2.272873 19 O 4.919369 4.948332 4.919374 6.033809 1.409394 20 H 2.608991 3.954480 3.610392 4.990830 2.268307 21 H 3.610394 3.381886 2.608996 4.322513 3.379185 22 O 4.657815 5.535202 5.632741 6.618230 1.216979 23 O 5.632740 4.885866 4.657823 5.811595 3.403962 16 17 18 19 20 16 C 0.000000 17 C 1.348975 0.000000 18 C 2.303821 1.497179 0.000000 19 O 2.356244 2.356244 1.409394 0.000000 20 H 1.090254 2.216336 3.379185 3.383045 0.000000 21 H 2.216336 1.090254 2.268307 3.383045 2.760239 22 O 2.507250 3.504893 3.403962 2.241667 2.926790 23 O 3.504893 2.507250 1.216979 2.241667 4.564976 21 22 23 21 H 0.000000 22 O 4.564975 0.000000 23 O 2.926790 4.446319 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): 1.1450917 0.6660906 0.5522107 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3173196778 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000298 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000059 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) = -0.903512236260E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.32D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.27D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=1.98D-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 0.000801917 -0.000005251 0.000491967 2 6 0.001053103 0.000001922 0.000683795 3 6 0.001053102 -0.000001924 0.000683794 4 6 0.000801923 0.000005249 0.000491972 5 1 0.000069349 -0.000000474 0.000042490 6 1 0.000109440 -0.000001171 0.000069752 7 1 0.000109440 0.000001171 0.000069752 8 1 0.000069349 0.000000474 0.000042491 9 6 0.000456375 -0.000003183 0.000225102 10 1 0.000036400 0.000001047 -0.000011686 11 1 0.000012635 0.000001287 0.000033896 12 6 0.000456375 0.000003182 0.000225103 13 1 0.000012638 -0.000001286 0.000033896 14 1 0.000036400 -0.000001048 -0.000011683 15 6 -0.000588081 0.000003295 -0.000350368 16 6 -0.001111432 -0.000003751 -0.000764412 17 6 -0.001111437 0.000003753 -0.000764417 18 6 -0.000588086 -0.000003293 -0.000350373 19 8 -0.000351295 0.000000001 -0.000116179 20 1 -0.000124302 0.000003723 -0.000081602 21 1 -0.000124303 -0.000003723 -0.000081603 22 8 -0.000539756 0.000006140 -0.000280845 23 8 -0.000539754 -0.000006140 -0.000280841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111437 RMS 0.000399129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002949378 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.35213 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866911 1.409305 0.627566 2 6 0 1.159599 0.724250 1.539890 3 6 0 1.159595 -0.724242 1.539894 4 6 0 1.866903 -1.409308 0.627574 5 1 0 1.877923 2.510704 0.620289 6 1 0 0.562407 1.231434 2.313223 7 1 0 0.562401 -1.231418 2.313231 8 1 0 1.877909 -2.510706 0.620305 9 6 0 2.686788 -0.760944 -0.423202 10 1 0 3.745259 -1.127499 -0.314501 11 1 0 2.325652 -1.128173 -1.424316 12 6 0 2.686794 0.760931 -0.423206 13 1 0 2.325661 1.128156 -1.424323 14 1 0 3.745267 1.127478 -0.314506 15 6 0 -1.626728 -1.136427 -0.390821 16 6 0 -0.728230 -0.674474 -1.495758 17 6 0 -0.728228 0.674473 -1.495759 18 6 0 -1.626724 1.136430 -0.390823 19 8 0 -2.164609 0.000003 0.246015 20 1 0 -0.194713 -1.380125 -2.132992 21 1 0 -0.194709 1.380122 -2.132994 22 8 0 -1.961272 -2.223154 0.042891 23 8 0 -1.961265 2.223158 0.042888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342359 0.000000 3 C 2.425833 1.448492 0.000000 4 C 2.818613 2.425833 1.342359 0.000000 5 H 1.101478 2.133793 3.438975 3.920034 0.000000 6 H 2.138881 1.100872 2.186170 3.393617 2.496626 7 H 3.393617 2.186170 1.100872 2.138881 4.312787 8 H 3.920034 3.438975 2.133793 1.101478 5.021410 9 C 2.546821 2.896867 2.487451 1.482133 3.528005 10 H 3.294094 3.681491 3.207344 2.120176 4.194913 11 H 3.295369 3.684788 3.210824 2.121260 4.197892 12 C 1.482133 2.487451 2.896867 2.546821 2.191999 13 H 2.121260 3.210825 3.684789 3.295370 2.508455 14 H 2.120176 3.207344 3.681490 3.294093 2.504821 15 C 4.441101 3.866960 3.414843 3.649253 5.158147 16 C 3.947835 3.838683 3.575129 3.432672 4.627640 17 C 3.432671 3.575127 3.838681 3.947834 3.826411 18 C 3.649256 3.414841 3.866956 4.441097 3.897888 19 O 4.287758 3.639919 3.639916 4.287754 4.773444 20 H 4.433046 4.444392 3.969185 3.445554 5.197589 21 H 3.445551 3.969181 4.444389 4.433046 3.626925 22 O 5.309575 4.546210 3.771945 3.957161 6.122272 23 O 3.957163 3.771941 4.546204 5.309571 3.892999 6 7 8 9 10 6 H 0.000000 7 H 2.462852 0.000000 8 H 4.312787 2.496626 0.000000 9 C 3.996322 3.496060 2.191999 0.000000 10 H 4.753951 4.128725 2.504820 1.125406 0.000000 11 H 4.758779 4.133881 2.508455 1.125836 1.801937 12 C 3.496060 3.996322 3.528005 1.521875 2.167564 13 H 4.133882 4.758780 4.197893 2.168261 2.887030 14 H 4.128724 4.753949 4.194912 2.167564 2.254977 15 C 4.208436 3.480403 3.897883 4.329949 5.372536 16 C 4.450457 4.060088 3.826412 3.580531 4.648947 17 C 4.060085 4.450455 4.627639 3.856571 4.965336 18 C 3.480401 4.208430 5.158142 4.712480 5.830043 19 O 3.636811 3.636807 4.773437 4.956102 6.042515 20 H 5.211747 4.512675 3.626929 3.407318 4.346736 21 H 4.512669 5.211744 5.197590 3.976252 5.011828 22 O 4.843299 3.536511 3.892994 4.894871 5.821743 23 O 3.536504 4.843289 6.122266 5.543150 6.627145 11 12 13 14 15 11 H 0.000000 12 C 2.168261 0.000000 13 H 2.256329 1.125836 0.000000 14 H 2.887031 1.125406 1.801937 0.000000 15 C 4.085276 4.712481 4.670956 5.830044 0.000000 16 C 3.088226 3.856571 3.546946 4.965336 1.497192 17 C 3.546945 3.580533 3.088230 4.648949 2.303812 18 C 4.670954 4.329952 4.085283 5.372541 2.272857 19 O 4.921913 4.956105 4.921919 6.042518 1.409379 20 H 2.630197 3.976251 3.625737 5.011827 2.268307 21 H 3.625739 3.407320 2.630202 4.346738 3.379181 22 O 4.661479 5.543151 5.635759 6.627145 1.216964 23 O 5.635757 4.894875 4.661488 5.821748 3.403943 16 17 18 19 20 16 C 0.000000 17 C 1.348948 0.000000 18 C 2.303812 1.497192 0.000000 19 O 2.356242 2.356242 1.409379 0.000000 20 H 1.090253 2.216322 3.379181 3.383034 0.000000 21 H 2.216322 1.090253 2.268307 3.383034 2.760247 22 O 2.507237 3.504865 3.403944 2.241658 2.926755 23 O 3.504865 2.507237 1.216964 2.241658 4.564955 21 22 23 21 H 0.000000 22 O 4.564955 0.000000 23 O 2.926755 4.446312 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): 1.1426433 0.6610817 0.5493314 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7804684278 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000303 0.000000 0.000146 Rot= 1.000000 0.000000 -0.000059 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) = -0.906014481104E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.01D-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 0.000759725 -0.000005586 0.000462971 2 6 0.001008346 0.000002289 0.000650627 3 6 0.001008351 -0.000002290 0.000650631 4 6 0.000759724 0.000005585 0.000462970 5 1 0.000065215 -0.000000462 0.000039580 6 1 0.000105068 -0.000001178 0.000066238 7 1 0.000105068 0.000001178 0.000066238 8 1 0.000065215 0.000000462 0.000039580 9 6 0.000432713 -0.000003122 0.000211910 10 1 0.000034245 0.000001075 -0.000010867 11 1 0.000012447 0.000001171 0.000032121 12 6 0.000432718 0.000003121 0.000211914 13 1 0.000012445 -0.000001171 0.000032120 14 1 0.000034245 -0.000001074 -0.000010869 15 6 -0.000559802 0.000003342 -0.000331604 16 6 -0.001047234 -0.000003580 -0.000712228 17 6 -0.001047229 0.000003582 -0.000712224 18 6 -0.000559800 -0.000003343 -0.000331597 19 8 -0.000340205 0.000000000 -0.000117227 20 1 -0.000116967 0.000003562 -0.000075652 21 1 -0.000116967 -0.000003562 -0.000075651 22 8 -0.000523659 0.000005350 -0.000274488 23 8 -0.000523662 -0.000005348 -0.000274494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047234 RMS 0.000378732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.003020260 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.61097 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876126 1.409293 0.633166 2 6 0 1.171857 0.724242 1.547811 3 6 0 1.171853 -0.724235 1.547816 4 6 0 1.876118 -1.409295 0.633175 5 1 0 1.887293 2.510679 0.625966 6 1 0 0.577381 1.231415 2.323218 7 1 0 0.577375 -1.231400 2.323226 8 1 0 1.887279 -2.510682 0.625981 9 6 0 2.692061 -0.760940 -0.420651 10 1 0 3.750941 -1.127489 -0.315973 11 1 0 2.327168 -1.128167 -1.420393 12 6 0 2.692067 0.760926 -0.420656 13 1 0 2.327177 1.128150 -1.420399 14 1 0 3.750948 1.127469 -0.315978 15 6 0 -1.633567 -1.136419 -0.394805 16 6 0 -0.740823 -0.674462 -1.504409 17 6 0 -0.740821 0.674461 -1.504409 18 6 0 -1.633563 1.136422 -0.394806 19 8 0 -2.167842 0.000003 0.245042 20 1 0 -0.210862 -1.380134 -2.144578 21 1 0 -0.210858 1.380131 -2.144579 22 8 0 -1.966111 -2.223153 0.040385 23 8 0 -1.966105 2.223157 0.040383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342336 0.000000 3 C 2.425804 1.448477 0.000000 4 C 2.818588 2.425804 1.342336 0.000000 5 H 1.101467 2.133778 3.438944 3.919997 0.000000 6 H 2.138844 1.100855 2.186141 3.393569 2.496608 7 H 3.393569 2.186141 1.100855 2.138844 4.312741 8 H 3.919997 3.438944 2.133778 1.101467 5.021361 9 C 2.546800 2.896832 2.487417 1.482119 3.527967 10 H 3.294094 3.681613 3.207494 2.120202 4.194842 11 H 3.295336 3.684617 3.210635 2.121231 4.197889 12 C 1.482119 2.487417 2.896832 2.546800 2.191965 13 H 2.121231 3.210636 3.684618 3.295337 2.508485 14 H 2.120202 3.207493 3.681612 3.294093 2.504743 15 C 4.455931 3.886672 3.437157 3.667300 5.171050 16 C 3.969847 3.864035 3.602344 3.457980 4.646571 17 C 3.457979 3.602342 3.864033 3.969846 3.849309 18 C 3.667302 3.437155 3.886668 4.455927 3.914970 19 O 4.300049 3.657229 3.657226 4.300045 4.784635 20 H 4.455590 4.469234 3.996983 3.474514 5.216953 21 H 3.474511 3.996979 4.469231 4.455590 3.654627 22 O 5.320605 4.561394 3.790240 3.971963 6.131949 23 O 3.971965 3.790236 4.561387 5.320601 3.908229 6 7 8 9 10 6 H 0.000000 7 H 2.462815 0.000000 8 H 4.312741 2.496608 0.000000 9 C 3.996270 3.496012 2.191965 0.000000 10 H 4.754076 4.128885 2.504742 1.125407 0.000000 11 H 4.758571 4.133657 2.508485 1.125827 1.801908 12 C 3.496012 3.996270 3.527967 1.521866 2.167553 13 H 4.133657 4.758573 4.197890 2.168247 2.887000 14 H 4.128884 4.754075 4.194841 2.167553 2.254959 15 C 4.228780 3.504993 3.914966 4.341971 5.385092 16 C 4.474456 4.086394 3.849310 3.600931 4.668357 17 C 4.086391 4.474454 4.646570 3.875512 4.983506 18 C 3.504990 4.228774 5.171045 4.723524 5.841609 19 O 3.656699 3.656695 4.784628 4.963955 6.051278 20 H 5.234761 4.539241 3.654632 3.432534 4.370756 21 H 4.539235 5.234758 5.216954 3.997881 5.032674 22 O 4.859498 3.558688 3.908224 4.903998 5.831994 23 O 3.558681 4.859488 6.131943 5.551207 6.636146 11 12 13 14 15 11 H 0.000000 12 C 2.168247 0.000000 13 H 2.256316 1.125827 0.000000 14 H 2.887001 1.125407 1.801908 0.000000 15 C 4.091371 4.723525 4.676282 5.841610 0.000000 16 C 3.102495 3.875512 3.559367 4.983506 1.497203 17 C 3.559366 3.600933 3.102500 4.668359 2.303802 18 C 4.676279 4.341974 4.091378 5.385096 2.272841 19 O 4.924587 4.963958 4.924593 6.051281 1.409365 20 H 2.651326 3.997880 3.641094 5.032673 2.268301 21 H 3.641096 3.432535 2.651330 4.370758 3.379177 22 O 4.665310 5.551208 5.638923 6.636146 1.216950 23 O 5.638921 4.904002 4.665318 5.832000 3.403928 16 17 18 19 20 16 C 0.000000 17 C 1.348923 0.000000 18 C 2.303802 1.497203 0.000000 19 O 2.356239 2.356239 1.409365 0.000000 20 H 1.090252 2.216311 3.379177 3.383021 0.000000 21 H 2.216311 1.090252 2.268301 3.383021 2.760265 22 O 2.507222 3.504839 3.403928 2.241651 2.926712 23 O 3.504839 2.507222 1.216950 2.241651 4.564936 21 22 23 21 H 0.000000 22 O 4.564936 0.000000 23 O 2.926712 4.446311 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): 1.1402570 0.6561041 0.5464394 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2465915001 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000309 0.000000 0.000150 Rot= 1.000000 0.000000 -0.000059 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) = -0.908385192750E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.19D-08 Max=7.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.05D-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 0.000719546 -0.000005834 0.000435115 2 6 0.000963000 0.000002595 0.000616686 3 6 0.000962997 -0.000002596 0.000616684 4 6 0.000719552 0.000005833 0.000435120 5 1 0.000061366 -0.000000453 0.000036867 6 1 0.000100533 -0.000001178 0.000062621 7 1 0.000100533 0.000001178 0.000062621 8 1 0.000061367 0.000000453 0.000036867 9 6 0.000411118 -0.000003057 0.000199752 10 1 0.000032281 0.000001088 -0.000010024 11 1 0.000012348 0.000001071 0.000030432 12 6 0.000411119 0.000003056 0.000199752 13 1 0.000012351 -0.000001070 0.000030433 14 1 0.000032281 -0.000001090 -0.000010020 15 6 -0.000532529 0.000003366 -0.000313230 16 6 -0.000985580 -0.000003410 -0.000662490 17 6 -0.000985588 0.000003411 -0.000662497 18 6 -0.000532535 -0.000003363 -0.000313240 19 8 -0.000329864 0.000000000 -0.000117695 20 1 -0.000109909 0.000003407 -0.000070009 21 1 -0.000109910 -0.000003407 -0.000070010 22 8 -0.000507241 0.000004678 -0.000266872 23 8 -0.000507238 -0.000004679 -0.000266865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985588 RMS 0.000358901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.003093856 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.86980 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885352 1.409279 0.638721 2 6 0 1.184209 0.724235 1.555738 3 6 0 1.184205 -0.724228 1.555743 4 6 0 1.885344 -1.409282 0.638729 5 1 0 1.896618 2.510655 0.631551 6 1 0 0.592476 1.231399 2.333222 7 1 0 0.592470 -1.231383 2.333230 8 1 0 1.896604 -2.510658 0.631567 9 6 0 2.697363 -0.760935 -0.418111 10 1 0 3.756634 -1.127474 -0.317402 11 1 0 2.328780 -1.128168 -1.416483 12 6 0 2.697368 0.760922 -0.418115 13 1 0 2.328790 1.128151 -1.416490 14 1 0 3.756641 1.127454 -0.317406 15 6 0 -1.640441 -1.136412 -0.398777 16 6 0 -0.753341 -0.674451 -1.512909 17 6 0 -0.753339 0.674450 -1.512910 18 6 0 -1.640438 1.136415 -0.398779 19 8 0 -2.171157 0.000003 0.244008 20 1 0 -0.226882 -1.380147 -2.155933 21 1 0 -0.226879 1.380144 -2.155934 22 8 0 -1.971061 -2.223155 0.037816 23 8 0 -1.971055 2.223159 0.037814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342315 0.000000 3 C 2.425776 1.448463 0.000000 4 C 2.818561 2.425776 1.342315 0.000000 5 H 1.101457 2.133763 3.438914 3.919960 0.000000 6 H 2.138809 1.100838 2.186113 3.393524 2.496591 7 H 3.393524 2.186113 1.100838 2.138809 4.312698 8 H 3.919960 3.438914 2.133763 1.101457 5.021313 9 C 2.546780 2.896800 2.487387 1.482107 3.527930 10 H 3.294083 3.681691 3.207595 2.120219 4.194777 11 H 3.295319 3.684500 3.210506 2.121216 4.197885 12 C 1.482106 2.487387 2.896800 2.546780 2.191933 13 H 2.121216 3.210506 3.684501 3.295320 2.508498 14 H 2.120219 3.207595 3.681690 3.294082 2.504687 15 C 4.470813 3.906506 3.459577 3.685382 5.183962 16 C 3.991760 3.889347 3.629489 3.483129 4.665393 17 C 3.483129 3.629487 3.889346 3.991759 3.872033 18 C 3.685385 3.459575 3.906502 4.470809 3.932033 19 O 4.312439 3.674728 3.674726 4.312434 4.795869 20 H 4.478004 4.494008 4.024666 3.503211 5.236188 21 H 3.503208 4.024661 4.494005 4.478005 3.682033 22 O 5.331753 4.576781 3.808752 3.986897 6.141695 23 O 3.986899 3.808748 4.576774 5.331749 3.923528 6 7 8 9 10 6 H 0.000000 7 H 2.462782 0.000000 8 H 4.312698 2.496591 0.000000 9 C 3.996220 3.495966 2.191933 0.000000 10 H 4.754154 4.128993 2.504686 1.125410 0.000000 11 H 4.758423 4.133494 2.508499 1.125815 1.801873 12 C 3.495966 3.996220 3.527930 1.521857 2.167539 13 H 4.133495 4.758425 4.197886 2.168238 2.886967 14 H 4.128992 4.754153 4.194776 2.167539 2.254928 15 C 4.249267 3.529699 3.932028 4.354068 5.397696 16 C 4.498468 4.112684 3.872033 3.621246 4.687680 17 C 4.112681 4.498466 4.665393 3.894389 5.001603 18 C 3.529696 4.249261 5.183957 4.734642 5.853221 19 O 3.676794 3.676791 4.795862 4.971913 6.060123 20 H 5.257759 4.565747 3.682038 3.457551 4.394592 21 H 4.565741 5.257756 5.236189 4.019383 5.053387 22 O 4.875915 3.581093 3.923523 4.913262 5.842362 23 O 3.581086 4.875906 6.141689 5.559390 6.645249 11 12 13 14 15 11 H 0.000000 12 C 2.168238 0.000000 13 H 2.256319 1.125815 0.000000 14 H 2.886968 1.125410 1.801873 0.000000 15 C 4.097623 4.734643 4.681750 5.853222 0.000000 16 C 3.116830 3.894389 3.571862 5.001603 1.497212 17 C 3.571861 3.621248 3.116835 4.687683 2.303793 18 C 4.681747 4.354071 4.097630 5.397700 2.272827 19 O 4.927416 4.971915 4.927422 6.060126 1.409351 20 H 2.672394 4.019382 3.656473 5.053385 2.268292 21 H 3.656474 3.457553 2.672399 4.394595 3.379174 22 O 4.669328 5.559391 5.642249 6.645249 1.216936 23 O 5.642247 4.913266 4.669337 5.842367 3.403915 16 17 18 19 20 16 C 0.000000 17 C 1.348901 0.000000 18 C 2.303793 1.497212 0.000000 19 O 2.356236 2.356236 1.409351 0.000000 20 H 1.090250 2.216304 3.379174 3.383006 0.000000 21 H 2.216304 1.090250 2.268292 3.383006 2.760291 22 O 2.507205 3.504813 3.403915 2.241647 2.926663 23 O 3.504813 2.507205 1.216936 2.241647 4.564918 21 22 23 21 H 0.000000 22 O 4.564918 0.000000 23 O 2.926663 4.446314 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): 1.1379359 0.6511559 0.5435332 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7155704067 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000315 0.000000 0.000153 Rot= 1.000000 0.000000 -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) = -0.910628249942E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.13D-08 Max=7.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.08D-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 0.000681264 -0.000006001 0.000408372 2 6 0.000917346 0.000002849 0.000582304 3 6 0.000917353 -0.000002851 0.000582311 4 6 0.000681262 0.000006000 0.000408369 5 1 0.000057776 -0.000000446 0.000034334 6 1 0.000095879 -0.000001172 0.000058948 7 1 0.000095880 0.000001172 0.000058949 8 1 0.000057776 0.000000446 0.000034334 9 6 0.000391443 -0.000002984 0.000188564 10 1 0.000030501 0.000001091 -0.000009143 11 1 0.000012346 0.000000983 0.000028820 12 6 0.000391450 0.000002983 0.000188568 13 1 0.000012344 -0.000000983 0.000028819 14 1 0.000030502 -0.000001091 -0.000009144 15 6 -0.000506267 0.000003351 -0.000295342 16 6 -0.000926547 -0.000003242 -0.000615236 17 6 -0.000926538 0.000003244 -0.000615228 18 6 -0.000506264 -0.000003353 -0.000295331 19 8 -0.000320147 0.000000000 -0.000117596 20 1 -0.000103141 0.000003259 -0.000064675 21 1 -0.000103140 -0.000003259 -0.000064674 22 8 -0.000490537 0.000004122 -0.000258156 23 8 -0.000490540 -0.000004119 -0.000258165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926547 RMS 0.000339665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 35 Maximum DWI gradient std dev = 0.003169254 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.12863 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894599 1.409266 0.644230 2 6 0 1.196642 0.724228 1.563651 3 6 0 1.196638 -0.724221 1.563656 4 6 0 1.894591 -1.409268 0.644238 5 1 0 1.905913 2.510631 0.637054 6 1 0 0.607664 1.231384 2.343205 7 1 0 0.607658 -1.231369 2.343213 8 1 0 1.905899 -2.510634 0.637069 9 6 0 2.702713 -0.760931 -0.415574 10 1 0 3.762358 -1.127453 -0.318774 11 1 0 2.330512 -1.128175 -1.412582 12 6 0 2.702718 0.760918 -0.415578 13 1 0 2.330521 1.128159 -1.412589 14 1 0 3.762365 1.127433 -0.318779 15 6 0 -1.647356 -1.136405 -0.402737 16 6 0 -0.765788 -0.674441 -1.521261 17 6 0 -0.765786 0.674440 -1.521261 18 6 0 -1.647353 1.136408 -0.402738 19 8 0 -2.174561 0.000003 0.242914 20 1 0 -0.242775 -1.380163 -2.167058 21 1 0 -0.242771 1.380160 -2.167060 22 8 0 -1.976123 -2.223159 0.035192 23 8 0 -1.976116 2.223163 0.035190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342295 0.000000 3 C 2.425749 1.448449 0.000000 4 C 2.818535 2.425749 1.342295 0.000000 5 H 1.101447 2.133749 3.438885 3.919923 0.000000 6 H 2.138776 1.100821 2.186088 3.393481 2.496573 7 H 3.393481 2.186088 1.100821 2.138776 4.312657 8 H 3.919923 3.438885 2.133749 1.101447 5.021265 9 C 2.546760 2.896770 2.487359 1.482094 3.527894 10 H 3.294062 3.681731 3.207656 2.120228 4.194717 11 H 3.295315 3.684430 3.210427 2.121215 4.197881 12 C 1.482094 2.487359 2.896770 2.546760 2.191901 13 H 2.121215 3.210428 3.684431 3.295316 2.508497 14 H 2.120228 3.207655 3.681730 3.294061 2.504649 15 C 4.485758 3.926444 3.482083 3.703512 5.196899 16 C 4.013582 3.914599 3.656543 3.508129 4.684121 17 C 3.508129 3.656541 3.914598 4.013581 3.894599 18 C 3.703514 3.482081 3.926440 4.485755 3.949096 19 O 4.324944 3.692406 3.692404 4.324940 4.807169 20 H 4.500292 4.518692 4.052209 3.531652 5.255301 21 H 3.531649 4.052205 4.518690 4.500292 3.709159 22 O 5.343025 4.592354 3.827457 4.001972 6.151521 23 O 4.001974 3.827453 4.592347 5.343021 3.938912 6 7 8 9 10 6 H 0.000000 7 H 2.462753 0.000000 8 H 4.312657 2.496573 0.000000 9 C 3.996174 3.495922 2.191901 0.000000 10 H 4.754192 4.129056 2.504649 1.125414 0.000000 11 H 4.758326 4.133386 2.508498 1.125801 1.801832 12 C 3.495922 3.996174 3.527894 1.521849 2.167522 13 H 4.133386 4.758327 4.197882 2.168231 2.886931 14 H 4.129056 4.754190 4.194716 2.167522 2.254886 15 C 4.269864 3.554483 3.949091 4.366262 5.410373 16 C 4.522459 4.138923 3.894599 3.641500 4.706941 17 C 4.138920 4.522457 4.684120 3.913223 5.019649 18 C 3.554480 4.269858 5.196894 4.745854 5.864903 19 O 3.697067 3.697063 4.807162 4.980003 6.069074 20 H 5.280711 4.592159 3.709164 3.482391 4.418270 21 H 4.592153 5.280708 5.255302 4.040773 5.073987 22 O 4.892519 3.603683 3.938907 4.922682 5.852864 23 O 3.603676 4.892510 6.151514 5.567714 6.654472 11 12 13 14 15 11 H 0.000000 12 C 2.168231 0.000000 13 H 2.256334 1.125801 0.000000 14 H 2.886933 1.125414 1.801832 0.000000 15 C 4.104058 4.745855 4.687383 5.864904 0.000000 16 C 3.131255 3.913224 3.584453 5.019650 1.497221 17 C 3.584451 3.641501 3.131260 4.706944 2.303784 18 C 4.687380 4.366265 4.104065 5.410377 2.272813 19 O 4.930430 4.980005 4.930435 6.069077 1.409338 20 H 2.693425 4.040772 3.671887 5.073985 2.268281 21 H 3.671889 3.482392 2.693430 4.418273 3.379171 22 O 4.673558 5.567715 5.645757 6.654472 1.216923 23 O 5.645755 4.922686 4.673566 5.852870 3.403904 16 17 18 19 20 16 C 0.000000 17 C 1.348880 0.000000 18 C 2.303784 1.497221 0.000000 19 O 2.356232 2.356232 1.409338 0.000000 20 H 1.090248 2.216300 3.379171 3.382990 0.000000 21 H 2.216300 1.090248 2.268281 3.382990 2.760323 22 O 2.507186 3.504788 3.403904 2.241645 2.926609 23 O 3.504788 2.507186 1.216923 2.241645 4.564901 21 22 23 21 H 0.000000 22 O 4.564901 0.000000 23 O 2.926609 4.446321 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): 1.1356826 0.6462356 0.5406118 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1872790975 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000321 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.912747719659E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.08D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.11D-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 0.000644764 -0.000006090 0.000382696 2 6 0.000871675 0.000003041 0.000547820 3 6 0.000871671 -0.000003042 0.000547816 4 6 0.000644771 0.000006089 0.000382702 5 1 0.000054416 -0.000000439 0.000031961 6 1 0.000091143 -0.000001158 0.000055260 7 1 0.000091144 0.000001158 0.000055260 8 1 0.000054417 0.000000439 0.000031962 9 6 0.000373569 -0.000002903 0.000178293 10 1 0.000028900 0.000001082 -0.000008233 11 1 0.000012427 0.000000905 0.000027273 12 6 0.000373571 0.000002902 0.000178294 13 1 0.000012430 -0.000000905 0.000027273 14 1 0.000028901 -0.000001083 -0.000008230 15 6 -0.000480997 0.000003317 -0.000277940 16 6 -0.000870147 -0.000003078 -0.000570443 17 6 -0.000870158 0.000003079 -0.000570453 18 6 -0.000480998 -0.000003312 -0.000277953 19 8 -0.000310945 -0.000000001 -0.000116942 20 1 -0.000096670 0.000003116 -0.000059644 21 1 -0.000096671 -0.000003116 -0.000059645 22 8 -0.000473607 0.000003658 -0.000248567 23 8 -0.000473607 -0.000003660 -0.000248559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871675 RMS 0.000321051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003244223 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.38747 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903874 1.409252 0.649692 2 6 0 1.209142 0.724221 1.571532 3 6 0 1.209138 -0.724214 1.571536 4 6 0 1.903865 -1.409255 0.649700 5 1 0 1.915194 2.510608 0.642478 6 1 0 0.622918 1.231372 2.353139 7 1 0 0.622912 -1.231356 2.353147 8 1 0 1.915180 -2.510610 0.642493 9 6 0 2.708129 -0.760927 -0.413032 10 1 0 3.768131 -1.127428 -0.320074 11 1 0 2.332388 -1.128188 -1.408687 12 6 0 2.708135 0.760913 -0.413036 13 1 0 2.332397 1.128172 -1.408694 14 1 0 3.768139 1.127408 -0.320078 15 6 0 -1.654316 -1.136399 -0.406681 16 6 0 -0.778167 -0.674431 -1.529463 17 6 0 -0.778165 0.674430 -1.529464 18 6 0 -1.654313 1.136402 -0.406682 19 8 0 -2.178065 0.000003 0.241761 20 1 0 -0.258543 -1.380182 -2.177956 21 1 0 -0.258539 1.380179 -2.177958 22 8 0 -1.981296 -2.223164 0.032520 23 8 0 -1.981290 2.223168 0.032518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342277 0.000000 3 C 2.425724 1.448435 0.000000 4 C 2.818507 2.425724 1.342277 0.000000 5 H 1.101437 2.133736 3.438857 3.919886 0.000000 6 H 2.138743 1.100805 2.186064 3.393441 2.496555 7 H 3.393441 2.186064 1.100805 2.138743 4.312619 8 H 3.919886 3.438857 2.133736 1.101437 5.021218 9 C 2.546741 2.896743 2.487334 1.482083 3.527859 10 H 3.294033 3.681739 3.207681 2.120230 4.194662 11 H 3.295323 3.684400 3.210392 2.121224 4.197876 12 C 1.482083 2.487334 2.896743 2.546741 2.191870 13 H 2.121224 3.210393 3.684402 3.295324 2.508484 14 H 2.120230 3.207680 3.681738 3.294032 2.504628 15 C 4.500775 3.946470 3.504655 3.721700 5.209875 16 C 4.035319 3.939771 3.683485 3.532990 4.702765 17 C 3.532990 3.683483 3.939770 4.035318 3.917022 18 C 3.721702 3.504654 3.946466 4.500772 3.966177 19 O 4.337581 3.710250 3.710247 4.337577 4.818556 20 H 4.522453 4.543267 4.079593 3.559845 5.274299 21 H 3.559842 4.079589 4.543265 4.522454 3.736020 22 O 5.354427 4.608094 3.846335 4.017193 6.161435 23 O 4.017195 3.846331 4.608087 5.354423 3.954397 6 7 8 9 10 6 H 0.000000 7 H 2.462728 0.000000 8 H 4.312619 2.496555 0.000000 9 C 3.996131 3.495881 2.191870 0.000000 10 H 4.754196 4.129083 2.504627 1.125419 0.000000 11 H 4.758272 4.133322 2.508485 1.125785 1.801787 12 C 3.495881 3.996131 3.527859 1.521840 2.167503 13 H 4.133323 4.758273 4.197878 2.168228 2.886894 14 H 4.129082 4.754194 4.194661 2.167503 2.254836 15 C 4.290541 3.579306 3.966173 4.378579 5.423147 16 C 4.546397 4.165075 3.917023 3.661716 4.726167 17 C 4.165072 4.546396 4.702764 3.932038 5.037671 18 C 3.579304 4.290535 5.209870 4.757184 5.876677 19 O 3.717485 3.717481 4.818549 4.988252 6.078158 20 H 5.303585 4.618443 3.736024 3.507076 4.441815 21 H 4.618436 5.303583 5.274300 4.062071 5.094497 22 O 4.909279 3.626416 3.954392 4.932278 5.863521 23 O 3.626409 4.909269 6.161429 5.576198 6.663832 11 12 13 14 15 11 H 0.000000 12 C 2.168228 0.000000 13 H 2.256360 1.125785 0.000000 14 H 2.886895 1.125419 1.801787 0.000000 15 C 4.110705 4.757185 4.693208 5.876678 0.000000 16 C 3.145796 3.932038 3.597162 5.037672 1.497228 17 C 3.597160 3.661718 3.145802 4.726170 2.303776 18 C 4.693204 4.378582 4.110712 5.423151 2.272800 19 O 4.933657 4.988255 4.933663 6.078161 1.409325 20 H 2.714443 4.062070 3.687354 5.094496 2.268266 21 H 3.687355 3.507078 2.714448 4.441818 3.379169 22 O 4.678025 5.576199 5.649469 6.663832 1.216911 23 O 5.649467 4.932282 4.678034 5.863526 3.403894 16 17 18 19 20 16 C 0.000000 17 C 1.348861 0.000000 18 C 2.303776 1.497228 0.000000 19 O 2.356228 2.356228 1.409325 0.000000 20 H 1.090246 2.216299 3.379169 3.382973 0.000000 21 H 2.216299 1.090246 2.268266 3.382973 2.760361 22 O 2.507167 3.504764 3.403894 2.241644 2.926551 23 O 3.504764 2.507167 1.216911 2.241644 4.564886 21 22 23 21 H 0.000000 22 O 4.564886 0.000000 23 O 2.926551 4.446332 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): 1.1334997 0.6413414 0.5376739 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6615880295 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000329 0.000000 0.000159 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.914747848529E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.02D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=2.13D-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 0.000609978 -0.000006101 0.000358085 2 6 0.000826223 0.000003173 0.000513498 3 6 0.000826232 -0.000003175 0.000513504 4 6 0.000609976 0.000006100 0.000358082 5 1 0.000051267 -0.000000430 0.000029735 6 1 0.000086361 -0.000001137 0.000051591 7 1 0.000086362 0.000001137 0.000051591 8 1 0.000051267 0.000000430 0.000029734 9 6 0.000357364 -0.000002808 0.000168878 10 1 0.000027470 0.000001063 -0.000007288 11 1 0.000012594 0.000000834 0.000025784 12 6 0.000357370 0.000002806 0.000168882 13 1 0.000012593 -0.000000834 0.000025783 14 1 0.000027471 -0.000001063 -0.000007289 15 6 -0.000456728 0.000003250 -0.000261107 16 6 -0.000816451 -0.000002918 -0.000528137 17 6 -0.000816441 0.000002920 -0.000528127 18 6 -0.000456727 -0.000003255 -0.000261094 19 8 -0.000302150 0.000000001 -0.000115754 20 1 -0.000090507 0.000002979 -0.000054918 21 1 -0.000090506 -0.000002979 -0.000054916 22 8 -0.000456507 0.000003281 -0.000238254 23 8 -0.000456511 -0.000003277 -0.000238264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826232 RMS 0.000303087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.003316046 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.64630 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913184 1.409239 0.655105 2 6 0 1.221694 0.724215 1.579361 3 6 0 1.221690 -0.724208 1.579365 4 6 0 1.913176 -1.409241 0.655114 5 1 0 1.924474 2.510585 0.647827 6 1 0 0.638208 1.231361 2.362995 7 1 0 0.638202 -1.231346 2.363003 8 1 0 1.924460 -2.510588 0.647843 9 6 0 2.713634 -0.760923 -0.410477 10 1 0 3.773975 -1.127399 -0.321284 11 1 0 2.334438 -1.128206 -1.404794 12 6 0 2.713640 0.760909 -0.410481 13 1 0 2.334447 1.128190 -1.404801 14 1 0 3.773982 1.127379 -0.321288 15 6 0 -1.661327 -1.136393 -0.410607 16 6 0 -0.790484 -0.674423 -1.537519 17 6 0 -0.790482 0.674422 -1.537519 18 6 0 -1.661323 1.136396 -0.410608 19 8 0 -2.181675 0.000003 0.240550 20 1 0 -0.274190 -1.380203 -2.188630 21 1 0 -0.274186 1.380200 -2.188632 22 8 0 -1.986582 -2.223170 0.029809 23 8 0 -1.986575 2.223175 0.029806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342261 0.000000 3 C 2.425699 1.448422 0.000000 4 C 2.818480 2.425699 1.342261 0.000000 5 H 1.101428 2.133723 3.438830 3.919849 0.000000 6 H 2.138712 1.100789 2.186041 3.393403 2.496537 7 H 3.393403 2.186041 1.100789 2.138712 4.312583 8 H 3.919849 3.438830 2.133723 1.101428 5.021172 9 C 2.546721 2.896718 2.487312 1.482072 3.527824 10 H 3.293996 3.681720 3.207677 2.120227 4.194610 11 H 3.295340 3.684405 3.210394 2.121241 4.197871 12 C 1.482072 2.487312 2.896718 2.546721 2.191840 13 H 2.121241 3.210395 3.684407 3.295342 2.508461 14 H 2.120227 3.207676 3.681719 3.293995 2.504620 15 C 4.515873 3.966565 3.527275 3.739956 5.222901 16 C 4.056977 3.964843 3.710295 3.557720 4.721336 17 C 3.557720 3.710293 3.964842 4.056977 3.939318 18 C 3.739958 3.527273 3.966560 4.515869 3.983293 19 O 4.350365 3.728246 3.728244 4.350360 4.830048 20 H 4.544494 4.567712 4.106796 3.587798 5.293189 21 H 3.587794 4.106791 4.567710 4.544494 3.762629 22 O 5.365964 4.623983 3.865362 4.032567 6.171446 23 O 4.032569 3.865358 4.623977 5.365959 3.969996 6 7 8 9 10 6 H 0.000000 7 H 2.462707 0.000000 8 H 4.312583 2.496537 0.000000 9 C 3.996090 3.495842 2.191840 0.000000 10 H 4.754170 4.129077 2.504620 1.125425 0.000000 11 H 4.758255 4.133298 2.508462 1.125768 1.801739 12 C 3.495842 3.996090 3.527824 1.521832 2.167481 13 H 4.133299 4.758256 4.197873 2.168227 2.886855 14 H 4.129076 4.754169 4.194609 2.167481 2.254778 15 C 4.311263 3.604131 3.983289 4.391043 5.436043 16 C 4.570249 4.191107 3.939319 3.681922 4.745387 17 C 4.191104 4.570248 4.721335 3.950857 5.055695 18 C 3.604128 4.311257 5.222897 4.768655 5.888566 19 O 3.738016 3.738012 4.830041 4.996689 6.087402 20 H 5.326352 4.644565 3.762633 3.531633 4.465258 21 H 4.644558 5.326350 5.293190 4.083296 5.114943 22 O 4.926162 3.649247 3.969991 4.942070 5.874350 23 O 3.649240 4.926152 6.171440 5.584860 6.673346 11 12 13 14 15 11 H 0.000000 12 C 2.168227 0.000000 13 H 2.256396 1.125768 0.000000 14 H 2.886856 1.125425 1.801739 0.000000 15 C 4.117597 4.768656 4.699251 5.888567 0.000000 16 C 3.160486 3.950858 3.610017 5.055696 1.497235 17 C 3.610015 3.681924 3.160491 4.745390 2.303769 18 C 4.699248 4.391047 4.117605 5.436047 2.272788 19 O 4.937133 4.996692 4.937140 6.087405 1.409313 20 H 2.735478 4.083295 3.702892 5.114942 2.268250 21 H 3.702893 3.531634 2.735483 4.465261 3.379167 22 O 4.682760 5.584861 5.653407 6.673346 1.216899 23 O 5.653405 4.942074 4.682769 5.874356 3.403887 16 17 18 19 20 16 C 0.000000 17 C 1.348844 0.000000 18 C 2.303769 1.497235 0.000000 19 O 2.356223 2.356223 1.409313 0.000000 20 H 1.090244 2.216300 3.379167 3.382955 0.000000 21 H 2.216300 1.090244 2.268250 3.382955 2.760403 22 O 2.507146 3.504741 3.403887 2.241645 2.926491 23 O 3.504741 2.507146 1.216899 2.241645 4.564872 21 22 23 21 H 0.000000 22 O 4.564872 0.000000 23 O 2.926491 4.446345 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): 1.1313897 0.6364721 0.5347187 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1383663224 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000337 0.000000 0.000162 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) = -0.916633053006E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=2.15D-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 0.000576823 -0.000006040 0.000334512 2 6 0.000781245 0.000003252 0.000479606 3 6 0.000781240 -0.000003253 0.000479602 4 6 0.000576830 0.000006040 0.000334518 5 1 0.000048309 -0.000000419 0.000027642 6 1 0.000081564 -0.000001107 0.000047973 7 1 0.000081565 0.000001107 0.000047973 8 1 0.000048309 0.000000419 0.000027642 9 6 0.000342715 -0.000002698 0.000160265 10 1 0.000026206 0.000001034 -0.000006317 11 1 0.000012832 0.000000768 0.000024345 12 6 0.000342718 0.000002697 0.000160266 13 1 0.000012835 -0.000000767 0.000024345 14 1 0.000026206 -0.000001035 -0.000006314 15 6 -0.000433448 0.000003172 -0.000244832 16 6 -0.000765436 -0.000002767 -0.000488261 17 6 -0.000765450 0.000002768 -0.000488273 18 6 -0.000433451 -0.000003166 -0.000244845 19 8 -0.000293670 -0.000000001 -0.000114047 20 1 -0.000084653 0.000002848 -0.000050486 21 1 -0.000084654 -0.000002848 -0.000050487 22 8 -0.000439319 0.000002968 -0.000227419 23 8 -0.000439319 -0.000002970 -0.000227410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781245 RMS 0.000285796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 46 Maximum DWI gradient std dev = 0.003382580 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.90514 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922536 1.409225 0.660469 2 6 0 1.234281 0.724209 1.587119 3 6 0 1.234277 -0.724201 1.587124 4 6 0 1.922528 -1.409228 0.660478 5 1 0 1.933766 2.510563 0.653105 6 1 0 0.653505 1.231352 2.372743 7 1 0 0.653498 -1.231337 2.372752 8 1 0 1.933752 -2.510565 0.653121 9 6 0 2.719249 -0.760919 -0.407902 10 1 0 3.779909 -1.127367 -0.322382 11 1 0 2.336692 -1.128228 -1.400900 12 6 0 2.719255 0.760905 -0.407906 13 1 0 2.336703 1.128212 -1.400906 14 1 0 3.779917 1.127346 -0.322386 15 6 0 -1.668391 -1.136387 -0.414513 16 6 0 -0.802744 -0.674415 -1.545427 17 6 0 -0.802742 0.674414 -1.545428 18 6 0 -1.668388 1.136390 -0.414515 19 8 0 -2.185401 0.000003 0.239282 20 1 0 -0.289719 -1.380226 -2.199081 21 1 0 -0.289716 1.380223 -2.199083 22 8 0 -1.991980 -2.223178 0.027065 23 8 0 -1.991974 2.223182 0.027062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342245 0.000000 3 C 2.425675 1.448410 0.000000 4 C 2.818453 2.425675 1.342245 0.000000 5 H 1.101419 2.133711 3.438804 3.919814 0.000000 6 H 2.138682 1.100773 2.186020 3.393366 2.496518 7 H 3.393366 2.186020 1.100773 2.138682 4.312549 8 H 3.919814 3.438804 2.133711 1.101419 5.021128 9 C 2.546703 2.896695 2.487291 1.482061 3.527791 10 H 3.293954 3.681678 3.207647 2.120218 4.194562 11 H 3.295366 3.684439 3.210427 2.121267 4.197866 12 C 1.482061 2.487291 2.896695 2.546703 2.191811 13 H 2.121267 3.210428 3.684440 3.295367 2.508429 14 H 2.120218 3.207646 3.681676 3.293953 2.504624 15 C 4.531058 3.986710 3.549920 3.758291 5.235990 16 C 4.078564 3.989795 3.736952 3.582328 4.739843 17 C 3.582328 3.736950 3.989794 4.078564 3.961499 18 C 3.758293 3.549919 3.986706 4.531055 4.000460 19 O 4.363308 3.746380 3.746378 4.363304 4.841663 20 H 4.566415 4.592008 4.133798 3.615516 5.311976 21 H 3.615514 4.133794 4.592006 4.566415 3.789000 22 O 5.377638 4.640002 3.884515 4.048099 6.181562 23 O 4.048101 3.884511 4.639996 5.377634 3.985719 6 7 8 9 10 6 H 0.000000 7 H 2.462689 0.000000 8 H 4.312549 2.496518 0.000000 9 C 3.996052 3.495805 2.191811 0.000000 10 H 4.754121 4.129044 2.504624 1.125432 0.000000 11 H 4.758269 4.133306 2.508430 1.125749 1.801687 12 C 3.495805 3.996052 3.527791 1.521824 2.167458 13 H 4.133307 4.758271 4.197868 2.168229 2.886814 14 H 4.129043 4.754119 4.194561 2.167458 2.254714 15 C 4.331996 3.628916 4.000456 4.403682 5.449087 16 C 4.593982 4.216981 3.961499 3.702146 4.764632 17 C 4.216978 4.593980 4.739843 3.969707 5.073751 18 C 3.628913 4.331990 5.235986 4.780292 5.900596 19 O 3.758625 3.758622 4.841657 5.005342 6.096832 20 H 5.348980 4.670491 3.789004 3.556087 4.488632 21 H 4.670484 5.348978 5.311978 4.104472 5.135354 22 O 4.943134 3.672132 3.985714 4.952079 5.885374 23 O 3.672125 4.943125 6.181556 5.593718 6.683033 11 12 13 14 15 11 H 0.000000 12 C 2.168229 0.000000 13 H 2.256439 1.125749 0.000000 14 H 2.886816 1.125432 1.801687 0.000000 15 C 4.124769 4.780293 4.705546 5.900597 0.000000 16 C 3.175358 3.969707 3.623048 5.073752 1.497241 17 C 3.623045 3.702148 3.175364 4.764635 2.303761 18 C 4.705541 4.403685 4.124777 5.449092 2.272777 19 O 4.940894 5.005344 4.940900 6.096835 1.409301 20 H 2.756562 4.104471 3.718526 5.135353 2.268232 21 H 3.718527 3.556090 2.756568 4.488636 3.379166 22 O 4.687793 5.593719 5.657598 6.683033 1.216887 23 O 5.657594 4.952083 4.687803 5.885380 3.403880 16 17 18 19 20 16 C 0.000000 17 C 1.348829 0.000000 18 C 2.303761 1.497241 0.000000 19 O 2.356218 2.356218 1.409301 0.000000 20 H 1.090242 2.216303 3.379166 3.382936 0.000000 21 H 2.216303 1.090242 2.268232 3.382936 2.760448 22 O 2.507126 3.504719 3.403880 2.241646 2.926429 23 O 3.504719 2.507126 1.216887 2.241646 4.564858 21 22 23 21 H 0.000000 22 O 4.564858 0.000000 23 O 2.926429 4.446360 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): 1.1293546 0.6316261 0.5317452 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6174849151 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000345 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000054 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) = -0.918407899140E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=2.17D-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 0.000545258 -0.000005909 0.000311977 2 6 0.000736925 0.000003268 0.000446345 3 6 0.000736933 -0.000003269 0.000446352 4 6 0.000545255 0.000005909 0.000311974 5 1 0.000045528 -0.000000404 0.000025674 6 1 0.000076781 -0.000001067 0.000044431 7 1 0.000076782 0.000001067 0.000044432 8 1 0.000045528 0.000000404 0.000025674 9 6 0.000329507 -0.000002572 0.000152397 10 1 0.000025100 0.000000996 -0.000005319 11 1 0.000013139 0.000000704 0.000022951 12 6 0.000329514 0.000002571 0.000152402 13 1 0.000013139 -0.000000704 0.000022950 14 1 0.000025101 -0.000000996 -0.000005319 15 6 -0.000411154 0.000003066 -0.000229191 16 6 -0.000717151 -0.000002623 -0.000450822 17 6 -0.000717141 0.000002625 -0.000450813 18 6 -0.000411155 -0.000003070 -0.000229180 19 8 -0.000285421 0.000000001 -0.000111849 20 1 -0.000079114 0.000002724 -0.000046348 21 1 -0.000079114 -0.000002724 -0.000046346 22 8 -0.000422117 0.000002722 -0.000216182 23 8 -0.000422120 -0.000002718 -0.000216192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736933 RMS 0.000269202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 43 Maximum DWI gradient std dev = 0.003439095 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.16397 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.931937 1.409212 0.665780 2 6 0 1.246889 0.724202 1.594789 3 6 0 1.246885 -0.724195 1.594793 4 6 0 1.931929 -1.409215 0.665789 5 1 0 1.943081 2.510541 0.658314 6 1 0 0.668776 1.231344 2.382355 7 1 0 0.668770 -1.231329 2.382363 8 1 0 1.943067 -2.510543 0.658330 9 6 0 2.724997 -0.760915 -0.405297 10 1 0 3.785957 -1.127333 -0.323347 11 1 0 2.339187 -1.128253 -1.397001 12 6 0 2.725002 0.760901 -0.405300 13 1 0 2.339197 1.128237 -1.397008 14 1 0 3.785965 1.127312 -0.323350 15 6 0 -1.675516 -1.136382 -0.418397 16 6 0 -0.814953 -0.674408 -1.553191 17 6 0 -0.814951 0.674407 -1.553191 18 6 0 -1.675512 1.136385 -0.418398 19 8 0 -2.189249 0.000003 0.237961 20 1 0 -0.305138 -1.380250 -2.209314 21 1 0 -0.305134 1.380247 -2.209316 22 8 0 -1.997491 -2.223186 0.024296 23 8 0 -1.997485 2.223190 0.024293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342231 0.000000 3 C 2.425652 1.448398 0.000000 4 C 2.818427 2.425652 1.342231 0.000000 5 H 1.101410 2.133699 3.438779 3.919779 0.000000 6 H 2.138654 1.100758 2.186000 3.393332 2.496500 7 H 3.393332 2.186000 1.100758 2.138654 4.312517 8 H 3.919779 3.438779 2.133699 1.101410 5.021084 9 C 2.546685 2.896674 2.487272 1.482051 3.527759 10 H 3.293907 3.681616 3.207596 2.120205 4.194517 11 H 3.295399 3.684496 3.210486 2.121298 4.197862 12 C 1.482051 2.487272 2.896674 2.546685 2.191783 13 H 2.121298 3.210487 3.684498 3.295400 2.508390 14 H 2.120205 3.207594 3.681614 3.293906 2.504638 15 C 4.546339 4.006886 3.572570 3.776712 5.249152 16 C 4.100086 4.014608 3.763437 3.606823 4.758298 17 C 3.606822 3.763435 4.014606 4.100086 3.983577 18 C 3.776714 3.572568 4.006882 4.546336 4.017690 19 O 4.376422 3.764637 3.764635 4.376418 4.853416 20 H 4.588221 4.616135 4.160579 3.643011 5.330669 21 H 3.643007 4.160575 4.616133 4.588221 3.815145 22 O 5.389455 4.656130 3.903769 4.063792 6.191789 23 O 4.063794 3.903765 4.656124 5.389450 4.001576 6 7 8 9 10 6 H 0.000000 7 H 2.462673 0.000000 8 H 4.312517 2.496500 0.000000 9 C 3.996016 3.495770 2.191783 0.000000 10 H 4.754050 4.128988 2.504637 1.125440 0.000000 11 H 4.758309 4.133342 2.508391 1.125729 1.801632 12 C 3.495770 3.996016 3.527759 1.521817 2.167434 13 H 4.133343 4.758311 4.197863 2.168232 2.886773 14 H 4.128987 4.754048 4.194516 2.167434 2.254644 15 C 4.352705 3.653621 4.017686 4.416521 5.462307 16 C 4.617560 4.242662 3.983578 3.722417 4.783935 17 C 4.242658 4.617558 4.758298 3.988614 5.091870 18 C 3.653618 4.352699 5.249147 4.792119 5.912791 19 O 3.779277 3.779274 4.853410 5.014239 6.106475 20 H 5.371439 4.696188 3.815150 3.580471 4.511973 21 H 4.696181 5.371437 5.330670 4.125622 5.155760 22 O 4.960161 3.695025 4.001571 4.962326 5.896612 23 O 3.695018 4.960152 6.191783 5.602791 6.692911 11 12 13 14 15 11 H 0.000000 12 C 2.168232 0.000000 13 H 2.256490 1.125729 0.000000 14 H 2.886774 1.125440 1.801632 0.000000 15 C 4.132260 4.792120 4.712123 5.912793 0.000000 16 C 3.190450 3.988615 3.636288 5.091871 1.497246 17 C 3.636285 3.722420 3.190456 4.783938 2.303755 18 C 4.712119 4.416525 4.132268 5.462312 2.272767 19 O 4.944977 5.014242 4.944984 6.106479 1.409290 20 H 2.777735 4.125621 3.734282 5.155759 2.268214 21 H 3.734282 3.580473 2.777740 4.511977 3.379165 22 O 4.693159 5.602792 5.662068 6.692911 1.216876 23 O 5.662065 4.962331 4.693169 5.896618 3.403875 16 17 18 19 20 16 C 0.000000 17 C 1.348814 0.000000 18 C 2.303755 1.497246 0.000000 19 O 2.356214 2.356214 1.409290 0.000000 20 H 1.090240 2.216308 3.379165 3.382917 0.000000 21 H 2.216308 1.090240 2.268214 3.382917 2.760497 22 O 2.507105 3.504698 3.403875 2.241649 2.926366 23 O 3.504698 2.507105 1.216876 2.241649 4.564846 21 22 23 21 H 0.000000 22 O 4.564846 0.000000 23 O 2.926366 4.446375 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): 1.1273965 0.6268022 0.5287527 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0988197525 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000354 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000053 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) = -0.920077078725E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.87D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=2.18D-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 0.000515217 -0.000005708 0.000290460 2 6 0.000693471 0.000003234 0.000413916 3 6 0.000693468 -0.000003235 0.000413913 4 6 0.000515222 0.000005707 0.000290465 5 1 0.000042911 -0.000000388 0.000023822 6 1 0.000072038 -0.000001020 0.000040993 7 1 0.000072038 0.000001020 0.000040992 8 1 0.000042911 0.000000388 0.000023823 9 6 0.000317637 -0.000002431 0.000145223 10 1 0.000024144 0.000000950 -0.000004305 11 1 0.000013499 0.000000641 0.000021596 12 6 0.000317640 0.000002430 0.000145225 13 1 0.000013501 -0.000000641 0.000021595 14 1 0.000024144 -0.000000950 -0.000004303 15 6 -0.000389823 0.000003008 -0.000214159 16 6 -0.000671544 -0.000002492 -0.000415731 17 6 -0.000671556 0.000002492 -0.000415741 18 6 -0.000389825 -0.000003001 -0.000214172 19 8 -0.000277326 -0.000000001 -0.000109197 20 1 -0.000073886 0.000002605 -0.000042490 21 1 -0.000073887 -0.000002605 -0.000042491 22 8 -0.000404997 0.000002492 -0.000204722 23 8 -0.000404997 -0.000002495 -0.000204714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693471 RMS 0.000253320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003483469 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.42281 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941391 1.409199 0.671036 2 6 0 1.259499 0.724197 1.602349 3 6 0 1.259495 -0.724189 1.602354 4 6 0 1.941383 -1.409202 0.671045 5 1 0 1.952427 2.510520 0.663453 6 1 0 0.683990 1.231337 2.391800 7 1 0 0.683984 -1.231322 2.391808 8 1 0 1.952414 -2.510522 0.663469 9 6 0 2.730901 -0.760911 -0.402653 10 1 0 3.792142 -1.127296 -0.324154 11 1 0 2.341958 -1.128281 -1.393097 12 6 0 2.730907 0.760898 -0.402657 13 1 0 2.341969 1.128265 -1.393104 14 1 0 3.792150 1.127275 -0.324157 15 6 0 -1.682704 -1.136377 -0.422255 16 6 0 -0.827117 -0.674401 -1.560810 17 6 0 -0.827115 0.674400 -1.560811 18 6 0 -1.682701 1.136380 -0.422256 19 8 0 -2.193225 0.000003 0.236590 20 1 0 -0.320452 -1.380275 -2.219332 21 1 0 -0.320448 1.380272 -2.219334 22 8 0 -2.003115 -2.223194 0.021511 23 8 0 -2.003108 2.223198 0.021509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342218 0.000000 3 C 2.425630 1.448386 0.000000 4 C 2.818401 2.425630 1.342218 0.000000 5 H 1.101402 2.133688 3.438755 3.919744 0.000000 6 H 2.138626 1.100743 2.185982 3.393300 2.496483 7 H 3.393300 2.185982 1.100743 2.138626 4.312487 8 H 3.919744 3.438755 2.133688 1.101402 5.021042 9 C 2.546667 2.896654 2.487255 1.482041 3.527728 10 H 3.293856 3.681537 3.207526 2.120189 4.194475 11 H 3.295437 3.684575 3.210567 2.121334 4.197857 12 C 1.482041 2.487255 2.896654 2.546667 2.191757 13 H 2.121334 3.210568 3.684577 3.295439 2.508345 14 H 2.120188 3.207525 3.681535 3.293854 2.504660 15 C 4.561722 4.027073 3.595202 3.795226 5.262394 16 C 4.121549 4.039260 3.789728 3.631212 4.776707 17 C 3.631212 3.789726 4.039259 4.121548 4.005564 18 C 3.795228 3.595200 4.027069 4.561718 4.034994 19 O 4.389719 3.782996 3.782994 4.389715 4.865321 20 H 4.609916 4.640075 4.187119 3.670288 5.349272 21 H 3.670285 4.187115 4.640073 4.609916 3.841078 22 O 5.401415 4.672345 3.923099 4.079649 6.202132 23 O 4.079651 3.923094 4.672339 5.401411 4.017575 6 7 8 9 10 6 H 0.000000 7 H 2.462659 0.000000 8 H 4.312487 2.496483 0.000000 9 C 3.995981 3.495736 2.191757 0.000000 10 H 4.753963 4.128912 2.504659 1.125448 0.000000 11 H 4.758372 4.133401 2.508346 1.125707 1.801576 12 C 3.495736 3.995981 3.527728 1.521809 2.167408 13 H 4.133402 4.758374 4.197859 2.168237 2.886730 14 H 4.128911 4.753961 4.194473 2.167408 2.254570 15 C 4.373352 3.678202 4.034990 4.429590 5.475732 16 C 4.640949 4.268112 4.005565 3.742767 4.803331 17 C 4.268109 4.640948 4.776707 4.007609 5.110085 18 C 3.678199 4.373347 5.262390 4.804162 5.925180 19 O 3.799932 3.799928 4.865314 5.023409 6.116360 20 H 5.393696 4.721620 3.841083 3.604814 4.535320 21 H 4.721613 5.393694 5.349274 4.146773 5.176195 22 O 4.977206 3.717878 4.017570 4.972835 5.908086 23 O 3.717871 4.977197 6.202127 5.612100 6.703001 11 12 13 14 15 11 H 0.000000 12 C 2.168237 0.000000 13 H 2.256547 1.125707 0.000000 14 H 2.886732 1.125448 1.801576 0.000000 15 C 4.140109 4.804164 4.719019 5.925181 0.000000 16 C 3.205803 4.007610 3.649772 5.110086 1.497251 17 C 3.649769 3.742769 3.205809 4.803335 2.303748 18 C 4.719015 4.429593 4.140118 5.475737 2.272757 19 O 4.949424 5.023412 4.949431 6.116363 1.409279 20 H 2.799034 4.146772 3.750188 5.176194 2.268194 21 H 3.750188 3.604817 2.799040 4.535324 3.379165 22 O 4.698894 5.612101 5.666848 6.703001 1.216866 23 O 5.666844 4.972840 4.698904 5.908092 3.403870 16 17 18 19 20 16 C 0.000000 17 C 1.348801 0.000000 18 C 2.303748 1.497251 0.000000 19 O 2.356209 2.356209 1.409279 0.000000 20 H 1.090238 2.216314 3.379165 3.382898 0.000000 21 H 2.216314 1.090238 2.268194 3.382898 2.760547 22 O 2.507084 3.504678 3.403870 2.241652 2.926302 23 O 3.504678 2.507084 1.216866 2.241652 4.564835 21 22 23 21 H 0.000000 22 O 4.564835 0.000000 23 O 2.926302 4.446392 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): 1.1255174 0.6219993 0.5257406 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5822555542 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000364 0.000000 0.000170 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) = -0.921645381699E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=2.18D-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 0.000486670 -0.000005443 0.000269968 2 6 0.000651025 0.000003141 0.000382454 3 6 0.000651032 -0.000003142 0.000382460 4 6 0.000486668 0.000005443 0.000269966 5 1 0.000040448 -0.000000366 0.000022080 6 1 0.000067356 -0.000000963 0.000037671 7 1 0.000067357 0.000000962 0.000037672 8 1 0.000040449 0.000000366 0.000022080 9 6 0.000306991 -0.000002270 0.000138687 10 1 0.000023332 0.000000895 -0.000003276 11 1 0.000013908 0.000000580 0.000020275 12 6 0.000306997 0.000002269 0.000138691 13 1 0.000013908 -0.000000578 0.000020275 14 1 0.000023333 -0.000000896 -0.000003276 15 6 -0.000369474 0.000002876 -0.000199796 16 6 -0.000628617 -0.000002363 -0.000382971 17 6 -0.000628607 0.000002365 -0.000382962 18 6 -0.000369473 -0.000002881 -0.000199783 19 8 -0.000269327 0.000000002 -0.000106100 20 1 -0.000068973 0.000002492 -0.000038907 21 1 -0.000068972 -0.000002492 -0.000038906 22 8 -0.000388013 0.000002338 -0.000193146 23 8 -0.000388018 -0.000002334 -0.000193157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651032 RMS 0.000238164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003510818 at pt 95 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.68164 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950904 1.409186 0.676232 2 6 0 1.272094 0.724191 1.609781 3 6 0 1.272090 -0.724184 1.609786 4 6 0 1.950896 -1.409189 0.676241 5 1 0 1.961815 2.510499 0.668522 6 1 0 0.699110 1.231332 2.401047 7 1 0 0.699104 -1.231316 2.401056 8 1 0 1.961801 -2.510502 0.668538 9 6 0 2.736986 -0.760908 -0.399962 10 1 0 3.798488 -1.127257 -0.324776 11 1 0 2.345045 -1.128312 -1.389185 12 6 0 2.736992 0.760894 -0.399965 13 1 0 2.345056 1.128296 -1.389192 14 1 0 3.798496 1.127236 -0.324778 15 6 0 -1.689960 -1.136373 -0.426084 16 6 0 -0.839243 -0.674395 -1.568287 17 6 0 -0.839241 0.674394 -1.568288 18 6 0 -1.689956 1.136376 -0.426085 19 8 0 -2.197335 0.000003 0.235173 20 1 0 -0.335668 -1.380301 -2.229139 21 1 0 -0.335664 1.380297 -2.229141 22 8 0 -2.008850 -2.223202 0.018718 23 8 0 -2.008843 2.223206 0.018715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342206 0.000000 3 C 2.425609 1.448375 0.000000 4 C 2.818375 2.425609 1.342206 0.000000 5 H 1.101394 2.133678 3.438732 3.919711 0.000000 6 H 2.138599 1.100728 2.185964 3.393269 2.496465 7 H 3.393269 2.185964 1.100728 2.138599 4.312458 8 H 3.919711 3.438732 2.133678 1.101394 5.021001 9 C 2.546650 2.896635 2.487238 1.482031 3.527698 10 H 3.293801 3.681445 3.207442 2.120169 4.194434 11 H 3.295480 3.684669 3.210666 2.121374 4.197853 12 C 1.482031 2.487238 2.896635 2.546650 2.191730 13 H 2.121374 3.210668 3.684672 3.295482 2.508295 14 H 2.120169 3.207441 3.681443 3.293800 2.504688 15 C 4.577211 4.047246 3.617790 3.813840 5.275727 16 C 4.142958 4.063730 3.815803 3.655504 4.795080 17 C 3.655503 3.815801 4.063729 4.142957 4.027470 18 C 3.813842 3.617788 4.047242 4.577207 4.052384 19 O 4.403206 3.801438 3.801436 4.403202 4.877388 20 H 4.631504 4.663806 4.213398 3.697356 5.367792 21 H 3.697353 4.213393 4.663804 4.631504 3.866809 22 O 5.413522 4.688624 3.942476 4.095673 6.212596 23 O 4.095675 3.942472 4.688618 5.413517 4.033722 6 7 8 9 10 6 H 0.000000 7 H 2.462648 0.000000 8 H 4.312458 2.496465 0.000000 9 C 3.995949 3.495704 2.191730 0.000000 10 H 4.753861 4.128821 2.504687 1.125456 0.000000 11 H 4.758453 4.133480 2.508296 1.125685 1.801517 12 C 3.495704 3.995949 3.527698 1.521802 2.167382 13 H 4.133481 4.758456 4.197855 2.168243 2.886688 14 H 4.128820 4.753858 4.194432 2.167382 2.254493 15 C 4.393899 3.702615 4.052380 4.442916 5.489390 16 C 4.664112 4.293292 4.027471 3.763228 4.822858 17 C 4.293289 4.664111 4.795080 4.026721 5.128431 18 C 3.702612 4.393894 5.275722 4.816450 5.937787 19 O 3.820547 3.820544 4.877382 5.032883 6.126512 20 H 5.415719 4.746752 3.866814 3.629152 4.558715 21 H 4.746745 5.415717 5.367793 4.167953 5.196696 22 O 4.994231 3.740640 4.033717 4.983629 5.919819 23 O 3.740633 4.994222 6.212591 5.621666 6.713322 11 12 13 14 15 11 H 0.000000 12 C 2.168243 0.000000 13 H 2.256608 1.125685 0.000000 14 H 2.886690 1.125456 1.801517 0.000000 15 C 4.148360 4.816451 4.726273 5.937789 0.000000 16 C 3.221461 4.026722 3.663541 5.128432 1.497255 17 C 3.663537 3.763230 3.221467 4.822861 2.303742 18 C 4.726268 4.442920 4.148369 5.489395 2.272748 19 O 4.954276 5.032886 4.954283 6.126516 1.409269 20 H 2.820504 4.167953 3.766278 5.196696 2.268174 21 H 3.766278 3.629154 2.820511 4.558719 3.379165 22 O 4.705037 5.621667 5.671970 6.713322 1.216855 23 O 5.671966 4.983633 4.705047 5.919825 3.403866 16 17 18 19 20 16 C 0.000000 17 C 1.348789 0.000000 18 C 2.303742 1.497255 0.000000 19 O 2.356204 2.356204 1.409269 0.000000 20 H 1.090236 2.216321 3.379165 3.382880 0.000000 21 H 2.216321 1.090236 2.268174 3.382880 2.760598 22 O 2.507064 3.504659 3.403866 2.241655 2.926239 23 O 3.504659 2.507064 1.216855 2.241655 4.564825 21 22 23 21 H 0.000000 22 O 4.564825 0.000000 23 O 2.926239 4.446409 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): 1.1237191 0.6172166 0.5227084 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0676896794 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000374 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000050 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) = -0.923117666877E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=2.19D-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 0.000459564 -0.000005117 0.000250477 2 6 0.000609746 0.000002998 0.000352104 3 6 0.000609743 -0.000002999 0.000352102 4 6 0.000459569 0.000005117 0.000250481 5 1 0.000038129 -0.000000341 0.000020440 6 1 0.000062759 -0.000000896 0.000034485 7 1 0.000062758 0.000000896 0.000034484 8 1 0.000038130 0.000000341 0.000020441 9 6 0.000297474 -0.000002091 0.000132742 10 1 0.000022656 0.000000834 -0.000002243 11 1 0.000014352 0.000000516 0.000018987 12 6 0.000297478 0.000002089 0.000132744 13 1 0.000014354 -0.000000516 0.000018987 14 1 0.000022657 -0.000000834 -0.000002242 15 6 -0.000350077 0.000002744 -0.000186060 16 6 -0.000588289 -0.000002246 -0.000352434 17 6 -0.000588297 0.000002246 -0.000352441 18 6 -0.000350079 -0.000002738 -0.000186073 19 8 -0.000261368 -0.000000001 -0.000102611 20 1 -0.000064366 0.000002386 -0.000035585 21 1 -0.000064367 -0.000002386 -0.000035586 22 8 -0.000371261 0.000002214 -0.000181604 23 8 -0.000371261 -0.000002216 -0.000181596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609746 RMS 0.000223742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003518987 at pt 95 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.94047 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960480 1.409174 0.681364 2 6 0 1.284652 0.724186 1.617064 3 6 0 1.284648 -0.724179 1.617069 4 6 0 1.960472 -1.409176 0.681373 5 1 0 1.971250 2.510480 0.673519 6 1 0 0.714100 1.231327 2.410065 7 1 0 0.714094 -1.231311 2.410074 8 1 0 1.971237 -2.510482 0.673535 9 6 0 2.743278 -0.760904 -0.397213 10 1 0 3.805021 -1.127217 -0.325184 11 1 0 2.348490 -1.128344 -1.385264 12 6 0 2.743284 0.760891 -0.397217 13 1 0 2.348501 1.128329 -1.385270 14 1 0 3.805029 1.127196 -0.325187 15 6 0 -1.697287 -1.136369 -0.429880 16 6 0 -0.851338 -0.674389 -1.575624 17 6 0 -0.851336 0.674388 -1.575625 18 6 0 -1.697284 1.136372 -0.429882 19 8 0 -2.201583 0.000003 0.233715 20 1 0 -0.350796 -1.380327 -2.238739 21 1 0 -0.350792 1.380323 -2.238741 22 8 0 -2.014695 -2.223210 0.015923 23 8 0 -2.014689 2.223215 0.015920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342194 0.000000 3 C 2.425589 1.448364 0.000000 4 C 2.818350 2.425589 1.342194 0.000000 5 H 1.101386 2.133668 3.438709 3.919679 0.000000 6 H 2.138574 1.100714 2.185948 3.393239 2.496448 7 H 3.393239 2.185948 1.100714 2.138574 4.312431 8 H 3.919679 3.438709 2.133668 1.101386 5.020962 9 C 2.546633 2.896618 2.487223 1.482022 3.527669 10 H 3.293744 3.681342 3.207345 2.120146 4.194396 11 H 3.295527 3.684778 3.210780 2.121418 4.197849 12 C 1.482022 2.487223 2.896618 2.546633 2.191705 13 H 2.121418 3.210781 3.684780 3.295529 2.508241 14 H 2.120146 3.207344 3.681340 3.293742 2.504722 15 C 4.592811 4.067383 3.640308 3.832559 5.289155 16 C 4.164318 4.087997 3.841641 3.679704 4.813423 17 C 3.679703 3.841639 4.087996 4.164318 4.049305 18 C 3.832561 3.640306 4.067379 4.592807 4.069866 19 O 4.416890 3.819939 3.819936 4.416886 4.889628 20 H 4.652989 4.687310 4.239394 3.724224 5.386234 21 H 3.724221 4.239390 4.687308 4.652990 3.892350 22 O 5.425776 4.704943 3.961872 4.111864 6.223184 23 O 4.111866 3.961868 4.704937 5.425771 4.050021 6 7 8 9 10 6 H 0.000000 7 H 2.462638 0.000000 8 H 4.312431 2.496448 0.000000 9 C 3.995918 3.495673 2.191705 0.000000 10 H 4.753747 4.128716 2.504721 1.125465 0.000000 11 H 4.758550 4.133574 2.508242 1.125662 1.801458 12 C 3.495673 3.995918 3.527669 1.521795 2.167354 13 H 4.133575 4.758553 4.197851 2.168250 2.886645 14 H 4.128715 4.753744 4.194394 2.167354 2.254413 15 C 4.414302 3.726810 4.069863 4.456530 5.503311 16 C 4.687011 4.318162 4.049306 3.783834 4.842554 17 C 4.318159 4.687009 4.813423 4.045982 5.146945 18 C 3.726807 4.414297 5.289151 4.829008 5.950643 19 O 3.841076 3.841074 4.889622 5.042688 6.136960 20 H 5.437473 4.771546 3.892355 3.653518 4.582201 21 H 4.771540 5.437471 5.386236 4.189194 5.217302 22 O 5.011194 3.763259 4.050017 4.994730 5.931833 23 O 3.763252 5.011186 6.223178 5.631509 6.723895 11 12 13 14 15 11 H 0.000000 12 C 2.168250 0.000000 13 H 2.256673 1.125662 0.000000 14 H 2.886647 1.125465 1.801458 0.000000 15 C 4.157058 4.829009 4.733923 5.950644 0.000000 16 C 3.237469 4.045983 3.677635 5.146946 1.497259 17 C 3.677631 3.783837 3.237477 4.842558 2.303737 18 C 4.733918 4.456534 4.157067 5.503317 2.272740 19 O 4.959579 5.042691 4.959587 6.136964 1.409260 20 H 2.842192 4.189194 3.782587 5.217301 2.268154 21 H 3.782586 3.653521 2.842199 4.582206 3.379166 22 O 4.711628 5.631510 5.677468 6.723895 1.216846 23 O 5.677464 4.994735 4.711639 5.931840 3.403863 16 17 18 19 20 16 C 0.000000 17 C 1.348778 0.000000 18 C 2.303737 1.497259 0.000000 19 O 2.356199 2.356199 1.409260 0.000000 20 H 1.090234 2.216329 3.379166 3.382861 0.000000 21 H 2.216329 1.090234 2.268154 3.382861 2.760650 22 O 2.507044 3.504641 3.403863 2.241659 2.926177 23 O 3.504641 2.507044 1.216846 2.241659 4.564815 21 22 23 21 H 0.000000 22 O 4.564815 0.000000 23 O 2.926177 4.446425 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): 1.1220034 0.6124533 0.5196558 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 442.5550372248 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000385 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000048 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) = -0.924498832741E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.73D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-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 0.000433871 -0.000004733 0.000231990 2 6 0.000569734 0.000002809 0.000322946 3 6 0.000569740 -0.000002809 0.000322950 4 6 0.000433869 0.000004732 0.000231988 5 1 0.000035948 -0.000000313 0.000018900 6 1 0.000058260 -0.000000822 0.000031443 7 1 0.000058261 0.000000822 0.000031444 8 1 0.000035948 0.000000312 0.000018899 9 6 0.000288981 -0.000001893 0.000127336 10 1 0.000022104 0.000000765 -0.000001211 11 1 0.000014824 0.000000452 0.000017730 12 6 0.000288988 0.000001892 0.000127341 13 1 0.000014824 -0.000000451 0.000017730 14 1 0.000022106 -0.000000766 -0.000001210 15 6 -0.000331621 0.000002599 -0.000173008 16 6 -0.000550540 -0.000002135 -0.000324075 17 6 -0.000550533 0.000002137 -0.000324069 18 6 -0.000331619 -0.000002604 -0.000172996 19 8 -0.000253414 0.000000001 -0.000098763 20 1 -0.000060062 0.000002286 -0.000032517 21 1 -0.000060062 -0.000002286 -0.000032516 22 8 -0.000354801 0.000002121 -0.000170161 23 8 -0.000354805 -0.000002117 -0.000170171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569740 RMS 0.000210059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 14 Maximum DWI gradient std dev = 0.003505002 at pt 71 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.19930 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970121 1.409162 0.686429 2 6 0 1.297153 0.724181 1.624177 3 6 0 1.297150 -0.724174 1.624182 4 6 0 1.970113 -1.409164 0.686437 5 1 0 1.980741 2.510460 0.678443 6 1 0 0.728920 1.231322 2.418822 7 1 0 0.728914 -1.231307 2.418830 8 1 0 1.980727 -2.510463 0.678459 9 6 0 2.749803 -0.760901 -0.394397 10 1 0 3.811766 -1.127176 -0.325349 11 1 0 2.352337 -1.128378 -1.381332 12 6 0 2.749809 0.760887 -0.394401 13 1 0 2.352349 1.128363 -1.381339 14 1 0 3.811775 1.127155 -0.325351 15 6 0 -1.704690 -1.136365 -0.433641 16 6 0 -0.863409 -0.674384 -1.582821 17 6 0 -0.863407 0.674383 -1.582822 18 6 0 -1.704687 1.136368 -0.433643 19 8 0 -2.205971 0.000003 0.232222 20 1 0 -0.365843 -1.380353 -2.248136 21 1 0 -0.365840 1.380350 -2.248138 22 8 0 -2.020651 -2.223218 0.013135 23 8 0 -2.020644 2.223223 0.013132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342184 0.000000 3 C 2.425570 1.448354 0.000000 4 C 2.818326 2.425570 1.342184 0.000000 5 H 1.101379 2.133659 3.438688 3.919647 0.000000 6 H 2.138549 1.100701 2.185933 3.393212 2.496431 7 H 3.393212 2.185933 1.100701 2.138549 4.312405 8 H 3.919647 3.438688 2.133659 1.101379 5.020924 9 C 2.546617 2.896601 2.487209 1.482014 3.527641 10 H 3.293685 3.681230 3.207238 2.120121 4.194360 11 H 3.295578 3.684898 3.210906 2.121463 4.197845 12 C 1.482014 2.487209 2.896601 2.546617 2.191681 13 H 2.121463 3.210907 3.684900 3.295580 2.508184 14 H 2.120121 3.207237 3.681227 3.293683 2.504760 15 C 4.608525 4.087457 3.662728 3.851386 5.302685 16 C 4.185636 4.112037 3.867216 3.703820 4.831743 17 C 3.703820 3.867214 4.112036 4.185636 4.071078 18 C 3.851388 3.662726 4.087454 4.608521 4.087449 19 O 4.430777 3.838470 3.838468 4.430773 4.902048 20 H 4.674376 4.710565 4.265086 3.750899 5.404605 21 H 3.750896 4.265082 4.710564 4.674377 3.917712 22 O 5.438177 4.721275 3.981257 4.128222 6.233898 23 O 4.128224 3.981253 4.721269 5.438173 4.066476 6 7 8 9 10 6 H 0.000000 7 H 2.462629 0.000000 8 H 4.312405 2.496431 0.000000 9 C 3.995888 3.495643 2.191681 0.000000 10 H 4.753623 4.128600 2.504759 1.125474 0.000000 11 H 4.758659 4.133682 2.508185 1.125638 1.801398 12 C 3.495643 3.995888 3.527641 1.521788 2.167327 13 H 4.133684 4.758662 4.197848 2.168258 2.886602 14 H 4.128599 4.753620 4.194357 2.167327 2.254331 15 C 4.434517 3.750738 4.087446 4.470461 5.517526 16 C 4.709604 4.342680 4.071079 3.804620 4.862460 17 C 4.342676 4.709603 4.831743 4.065425 5.165665 18 C 3.750735 4.434512 5.302681 4.841864 5.963775 19 O 3.861471 3.861468 4.902041 5.052853 6.147730 20 H 5.458924 4.795965 3.917717 3.677951 4.605825 21 H 4.795959 5.458922 5.404606 4.210527 5.238052 22 O 5.028053 3.785679 4.066472 5.006164 5.944154 23 O 3.785672 5.028045 6.233893 5.641652 6.734742 11 12 13 14 15 11 H 0.000000 12 C 2.168258 0.000000 13 H 2.256741 1.125638 0.000000 14 H 2.886604 1.125474 1.801398 0.000000 15 C 4.166251 4.841866 4.742012 5.963776 0.000000 16 C 3.253879 4.065426 3.692098 5.165667 1.497262 17 C 3.692093 3.804623 3.253886 4.862464 2.303732 18 C 4.742007 4.470465 4.166260 5.517532 2.272733 19 O 4.965377 5.052856 4.965385 6.147733 1.409251 20 H 2.864148 4.210527 3.799152 5.238052 2.268134 21 H 3.799151 3.677953 2.864155 4.605831 3.379167 22 O 4.718711 5.641654 5.683377 6.734743 1.216836 23 O 5.683372 5.006170 4.718722 5.944161 3.403860 16 17 18 19 20 16 C 0.000000 17 C 1.348767 0.000000 18 C 2.303732 1.497262 0.000000 19 O 2.356194 2.356194 1.409251 0.000000 20 H 1.090233 2.216338 3.379167 3.382843 0.000000 21 H 2.216338 1.090233 2.268134 3.382843 2.760703 22 O 2.507025 3.504624 3.403860 2.241663 2.926116 23 O 3.504624 2.507025 1.216836 2.241663 4.564806 21 22 23 21 H 0.000000 22 O 4.564806 0.000000 23 O 2.926116 4.446441 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): 1.1203719 0.6077091 0.5165829 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 442.0442363121 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000397 0.000000 0.000176 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) = -0.925793788002E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.37D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.69D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-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 0.000409543 -0.000004299 0.000214480 2 6 0.000531103 0.000002571 0.000295071 3 6 0.000531102 -0.000002572 0.000295070 4 6 0.000409547 0.000004298 0.000214483 5 1 0.000033894 -0.000000281 0.000017452 6 1 0.000053879 -0.000000739 0.000028554 7 1 0.000053879 0.000000739 0.000028554 8 1 0.000033894 0.000000281 0.000017452 9 6 0.000281419 -0.000001682 0.000122427 10 1 0.000021667 0.000000692 -0.000000188 11 1 0.000015312 0.000000385 0.000016505 12 6 0.000281426 0.000001681 0.000122431 13 1 0.000015314 -0.000000384 0.000016504 14 1 0.000021668 -0.000000692 -0.000000186 15 6 -0.000314075 0.000002460 -0.000160596 16 6 -0.000515265 -0.000002036 -0.000297777 17 6 -0.000515275 0.000002036 -0.000297786 18 6 -0.000314079 -0.000002455 -0.000160610 19 8 -0.000245435 -0.000000001 -0.000094604 20 1 -0.000056049 0.000002192 -0.000029686 21 1 -0.000056051 -0.000002192 -0.000029687 22 8 -0.000338710 0.000002048 -0.000158937 23 8 -0.000338710 -0.000002050 -0.000158929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531103 RMS 0.000197114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 19 Maximum DWI gradient std dev = 0.003467891 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.45814 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979832 1.409150 0.691419 2 6 0 1.309575 0.724176 1.631098 3 6 0 1.309571 -0.724169 1.631103 4 6 0 1.979824 -1.409152 0.691428 5 1 0 1.990291 2.510442 0.683290 6 1 0 0.743528 1.231319 2.427282 7 1 0 0.743522 -1.231303 2.427291 8 1 0 1.990278 -2.510445 0.683306 9 6 0 2.756588 -0.760898 -0.391504 10 1 0 3.818751 -1.127135 -0.325239 11 1 0 2.356631 -1.128413 -1.377390 12 6 0 2.756594 0.760884 -0.391507 13 1 0 2.356644 1.128398 -1.377397 14 1 0 3.818760 1.127113 -0.325240 15 6 0 -1.712170 -1.136361 -0.437362 16 6 0 -0.875463 -0.674379 -1.589880 17 6 0 -0.875461 0.674378 -1.589881 18 6 0 -1.712167 1.136364 -0.437363 19 8 0 -2.210502 0.000003 0.230700 20 1 0 -0.380820 -1.380379 -2.257335 21 1 0 -0.380816 1.380376 -2.257337 22 8 0 -2.026714 -2.223226 0.010362 23 8 0 -2.026708 2.223231 0.010359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342174 0.000000 3 C 2.425552 1.448344 0.000000 4 C 2.818302 2.425552 1.342174 0.000000 5 H 1.101372 2.133650 3.438668 3.919617 0.000000 6 H 2.138526 1.100687 2.185918 3.393185 2.496415 7 H 3.393185 2.185918 1.100687 2.138526 4.312381 8 H 3.919617 3.438668 2.133650 1.101372 5.020887 9 C 2.546601 2.896586 2.487196 1.482005 3.527613 10 H 3.293624 3.681110 3.207123 2.120094 4.194325 11 H 3.295630 3.685026 3.211040 2.121511 4.197842 12 C 1.482005 2.487196 2.896586 2.546601 2.191658 13 H 2.121511 3.211042 3.685028 3.295632 2.508125 14 H 2.120094 3.207122 3.681107 3.293622 2.504801 15 C 4.624354 4.107440 3.685019 3.870323 5.316320 16 C 4.206914 4.135825 3.892503 3.727858 4.850045 17 C 3.727857 3.892501 4.135824 4.206914 4.092795 18 C 3.870325 3.685017 4.107436 4.624351 4.105137 19 O 4.444868 3.857004 3.857002 4.444864 4.914652 20 H 4.695668 4.733550 4.290453 3.777390 5.422908 21 H 3.777387 4.290448 4.733549 4.695669 3.942904 22 O 5.450725 4.737593 4.000596 4.144745 6.244740 23 O 4.144747 4.000592 4.737587 5.450721 4.083088 6 7 8 9 10 6 H 0.000000 7 H 2.462622 0.000000 8 H 4.312381 2.496415 0.000000 9 C 3.995860 3.495615 2.191658 0.000000 10 H 4.753491 4.128475 2.504800 1.125483 0.000000 11 H 4.758778 4.133801 2.508126 1.125613 1.801338 12 C 3.495615 3.995860 3.527613 1.521781 2.167299 13 H 4.133802 4.758782 4.197844 2.168266 2.886559 14 H 4.128474 4.753488 4.194322 2.167299 2.254248 15 C 4.454497 3.774344 4.105133 4.484738 5.532065 16 C 4.731851 4.366800 4.092797 3.825623 4.882618 17 C 4.366796 4.731850 4.850045 4.085084 5.184631 18 C 3.774340 4.454492 5.316316 4.855047 5.977211 19 O 3.881675 3.881673 4.914646 5.063407 6.158847 20 H 5.480033 4.819968 3.942908 3.702488 4.629636 21 H 4.819962 5.480032 5.422910 4.231985 5.258991 22 O 5.044762 3.807843 4.083083 5.017956 5.956803 23 O 3.807836 5.044753 6.244735 5.652118 6.745885 11 12 13 14 15 11 H 0.000000 12 C 2.168266 0.000000 13 H 2.256811 1.125613 0.000000 14 H 2.886562 1.125483 1.801338 0.000000 15 C 4.175986 4.855048 4.750584 5.977213 0.000000 16 C 3.270739 4.085085 3.706976 5.184633 1.497266 17 C 3.706971 3.825626 3.270747 4.882622 2.303728 18 C 4.750577 4.484742 4.175996 5.532071 2.272726 19 O 4.971718 5.063410 4.971727 6.158851 1.409242 20 H 2.886422 4.231984 3.816014 5.258990 2.268114 21 H 3.816012 3.702491 2.886430 4.629642 3.379169 22 O 4.726329 5.652119 5.689735 6.745885 1.216828 23 O 5.689730 5.017961 4.726341 5.956811 3.403858 16 17 18 19 20 16 C 0.000000 17 C 1.348758 0.000000 18 C 2.303728 1.497266 0.000000 19 O 2.356190 2.356190 1.409242 0.000000 20 H 1.090231 2.216347 3.379169 3.382825 0.000000 21 H 2.216347 1.090231 2.268114 3.382825 2.760755 22 O 2.507006 3.504607 3.403858 2.241667 2.926057 23 O 3.504607 2.507006 1.216828 2.241667 4.564799 21 22 23 21 H 0.000000 22 O 4.564799 0.000000 23 O 2.926057 4.446457 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): 1.1188265 0.6029838 0.5134898 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 441.5352546104 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000409 0.000000 0.000177 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) = -0.927007423235E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=2.19D-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 0.000386547 -0.000003822 0.000197943 2 6 0.000493924 0.000002303 0.000268519 3 6 0.000493929 -0.000002304 0.000268523 4 6 0.000386547 0.000003821 0.000197943 5 1 0.000031964 -0.000000246 0.000016094 6 1 0.000049628 -0.000000650 0.000025821 7 1 0.000049630 0.000000650 0.000025822 8 1 0.000031964 0.000000245 0.000016094 9 6 0.000274687 -0.000001456 0.000117970 10 1 0.000021330 0.000000614 0.000000821 11 1 0.000015810 0.000000318 0.000015313 12 6 0.000274695 0.000001455 0.000117974 13 1 0.000015812 -0.000000317 0.000015313 14 1 0.000021331 -0.000000614 0.000000823 15 6 -0.000297426 0.000002311 -0.000148866 16 6 -0.000482412 -0.000001944 -0.000273478 17 6 -0.000482403 0.000001946 -0.000273470 18 6 -0.000297426 -0.000002314 -0.000148856 19 8 -0.000237418 0.000000001 -0.000090183 20 1 -0.000052322 0.000002105 -0.000027084 21 1 -0.000052322 -0.000002105 -0.000027083 22 8 -0.000323032 0.000002001 -0.000147972 23 8 -0.000323036 -0.000001998 -0.000147982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493929 RMS 0.000184903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.003409219 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.71697 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989612 1.409138 0.696330 2 6 0 1.321891 0.724171 1.637805 3 6 0 1.321888 -0.724164 1.637809 4 6 0 1.989604 -1.409141 0.696339 5 1 0 1.999906 2.510424 0.688056 6 1 0 0.757878 1.231315 2.435413 7 1 0 0.757873 -1.231300 2.435422 8 1 0 1.999893 -2.510427 0.688073 9 6 0 2.763661 -0.760894 -0.388523 10 1 0 3.826004 -1.127093 -0.324820 11 1 0 2.361421 -1.128448 -1.373438 12 6 0 2.763667 0.760881 -0.388527 13 1 0 2.361435 1.128434 -1.373444 14 1 0 3.826013 1.127071 -0.324820 15 6 0 -1.719729 -1.136358 -0.441038 16 6 0 -0.887508 -0.674375 -1.596803 17 6 0 -0.887506 0.674374 -1.596804 18 6 0 -1.719726 1.136361 -0.441039 19 8 0 -2.215174 0.000003 0.229157 20 1 0 -0.395736 -1.380405 -2.266341 21 1 0 -0.395732 1.380402 -2.266343 22 8 0 -2.032883 -2.223234 0.007611 23 8 0 -2.032877 2.223238 0.007609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342164 0.000000 3 C 2.425535 1.448335 0.000000 4 C 2.818279 2.425535 1.342164 0.000000 5 H 1.101365 2.133641 3.438648 3.919587 0.000000 6 H 2.138504 1.100675 2.185904 3.393160 2.496399 7 H 3.393160 2.185904 1.100675 2.138504 4.312358 8 H 3.919587 3.438648 2.133641 1.101365 5.020851 9 C 2.546586 2.896571 2.487184 1.481997 3.527587 10 H 3.293562 3.680985 3.207002 2.120066 4.194292 11 H 3.295684 3.685160 3.211182 2.121559 4.197838 12 C 1.481997 2.487184 2.896571 2.546586 2.191635 13 H 2.121560 3.211184 3.685163 3.295686 2.508064 14 H 2.120065 3.207000 3.680982 3.293559 2.504845 15 C 4.640299 4.127300 3.707147 3.889369 5.330062 16 C 4.228157 4.159334 3.917477 3.751821 4.868335 17 C 3.751820 3.917474 4.159333 4.228156 4.114464 18 C 3.889371 3.707145 4.127297 4.640296 4.122932 19 O 4.459164 3.875505 3.875503 4.459160 4.927444 20 H 4.716870 4.756242 4.315469 3.803702 5.441150 21 H 3.803699 4.315465 4.756240 4.716870 3.967935 22 O 5.463417 4.753865 4.019856 4.161430 6.255710 23 O 4.161432 4.019852 4.753859 5.463413 4.099856 6 7 8 9 10 6 H 0.000000 7 H 2.462615 0.000000 8 H 4.312358 2.496399 0.000000 9 C 3.995833 3.495588 2.191635 0.000000 10 H 4.753353 4.128343 2.504844 1.125492 0.000000 11 H 4.758905 4.133928 2.508066 1.125589 1.801278 12 C 3.495588 3.995833 3.527587 1.521775 2.167271 13 H 4.133929 4.758909 4.197841 2.168275 2.886517 14 H 4.128342 4.753350 4.194289 2.167271 2.254164 15 C 4.474191 3.797571 4.122929 4.499391 5.546958 16 C 4.753705 4.390476 4.114465 3.846877 4.903069 17 C 4.390472 4.753705 4.868335 4.104992 5.203884 18 C 3.797567 4.474186 5.330058 4.868583 5.990981 19 O 3.901632 3.901630 4.927438 5.074376 6.170337 20 H 5.500763 4.843513 3.967940 3.727168 4.653682 21 H 4.843506 5.500762 5.441152 4.253601 5.280161 22 O 5.061272 3.829688 4.099852 5.030128 5.969806 23 O 3.829681 5.061264 6.255705 5.662927 6.757345 11 12 13 14 15 11 H 0.000000 12 C 2.168275 0.000000 13 H 2.256882 1.125588 0.000000 14 H 2.886519 1.125492 1.801278 0.000000 15 C 4.186314 4.868585 4.759681 5.990983 0.000000 16 C 3.288103 4.104993 3.722316 5.203886 1.497269 17 C 3.722310 3.846880 3.288111 4.903074 2.303723 18 C 4.759674 4.499395 4.186325 5.546964 2.272720 19 O 4.978648 5.074379 4.978658 6.170341 1.409235 20 H 2.909067 4.253601 3.833213 5.280161 2.268094 21 H 3.833211 3.727171 2.909076 4.653688 3.379170 22 O 4.734529 5.662928 5.696579 6.757345 1.216819 23 O 5.696573 5.030134 4.734541 5.969814 3.403855 16 17 18 19 20 16 C 0.000000 17 C 1.348749 0.000000 18 C 2.303724 1.497269 0.000000 19 O 2.356185 2.356185 1.409235 0.000000 20 H 1.090230 2.216356 3.379170 3.382808 0.000000 21 H 2.216356 1.090230 2.268094 3.382808 2.760807 22 O 2.506988 3.504592 3.403855 2.241672 2.925999 23 O 3.504592 2.506988 1.216819 2.241672 4.564791 21 22 23 21 H 0.000000 22 O 4.564791 0.000000 23 O 2.925999 4.446471 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): 1.1173688 0.5982778 0.5103770 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 441.0280955135 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000421 0.000000 0.000178 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) = -0.928144583102E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.60D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-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 0.000364829 -0.000003313 0.000182353 2 6 0.000458273 0.000001995 0.000243332 3 6 0.000458274 -0.000001995 0.000243333 4 6 0.000364833 0.000003312 0.000182356 5 1 0.000030150 -0.000000208 0.000014822 6 1 0.000045524 -0.000000555 0.000023248 7 1 0.000045525 0.000000555 0.000023248 8 1 0.000030151 0.000000207 0.000014823 9 6 0.000268690 -0.000001222 0.000113921 10 1 0.000021080 0.000000532 0.000001808 11 1 0.000016309 0.000000251 0.000014159 12 6 0.000268698 0.000001220 0.000113927 13 1 0.000016312 -0.000000250 0.000014158 14 1 0.000021082 -0.000000533 0.000001811 15 6 -0.000281634 0.000002162 -0.000137761 16 6 -0.000451850 -0.000001862 -0.000251045 17 6 -0.000451858 0.000001863 -0.000251051 18 6 -0.000281636 -0.000002157 -0.000137773 19 8 -0.000229371 -0.000000001 -0.000085561 20 1 -0.000048867 0.000002024 -0.000024695 21 1 -0.000048868 -0.000002024 -0.000024695 22 8 -0.000307822 0.000001969 -0.000137362 23 8 -0.000307822 -0.000001971 -0.000137355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458274 RMS 0.000173416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.003332190 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.97580 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999463 1.409127 0.701156 2 6 0 1.334077 0.724167 1.644274 3 6 0 1.334073 -0.724160 1.644279 4 6 0 1.999456 -1.409130 0.701165 5 1 0 2.009588 2.510407 0.692737 6 1 0 0.771925 1.231312 2.443178 7 1 0 0.771920 -1.231297 2.443187 8 1 0 2.009575 -2.510410 0.692754 9 6 0 2.771048 -0.760891 -0.385445 10 1 0 3.833550 -1.127052 -0.324058 11 1 0 2.366754 -1.128484 -1.369475 12 6 0 2.771055 0.760877 -0.385448 13 1 0 2.366768 1.128469 -1.369482 14 1 0 3.833559 1.127029 -0.324058 15 6 0 -1.727369 -1.136356 -0.444664 16 6 0 -0.899551 -0.674371 -1.603590 17 6 0 -0.899549 0.674370 -1.603591 18 6 0 -1.727366 1.136359 -0.444665 19 8 0 -2.219987 0.000003 0.227601 20 1 0 -0.410599 -1.380431 -2.275158 21 1 0 -0.410596 1.380428 -2.275160 22 8 0 -2.039155 -2.223240 0.004892 23 8 0 -2.039149 2.223245 0.004889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342156 0.000000 3 C 2.425518 1.448326 0.000000 4 C 2.818257 2.425518 1.342156 0.000000 5 H 1.101358 2.133633 3.438629 3.919559 0.000000 6 H 2.138482 1.100662 2.185891 3.393136 2.496384 7 H 3.393136 2.185891 1.100662 2.138482 4.312336 8 H 3.919559 3.438629 2.133633 1.101358 5.020816 9 C 2.546571 2.896557 2.487172 1.481989 3.527562 10 H 3.293500 3.680857 3.206876 2.120036 4.194260 11 H 3.295738 3.685298 3.211328 2.121609 4.197835 12 C 1.481989 2.487172 2.896557 2.546571 2.191613 13 H 2.121609 3.211330 3.685302 3.295741 2.508003 14 H 2.120036 3.206874 3.680853 3.293497 2.504891 15 C 4.656358 4.147006 3.729077 3.908523 5.343913 16 C 4.249365 4.182537 3.942107 3.775712 4.886616 17 C 3.775712 3.942105 4.182537 4.249365 4.136089 18 C 3.908525 3.729075 4.147002 4.656355 4.140835 19 O 4.473661 3.893937 3.893935 4.473657 4.940423 20 H 4.737983 4.778616 4.340111 3.829842 5.459334 21 H 3.829839 4.340106 4.778615 4.737984 3.992813 22 O 5.476250 4.770060 4.038998 4.178271 6.266807 23 O 4.178273 4.038994 4.770054 5.476246 4.116779 6 7 8 9 10 6 H 0.000000 7 H 2.462609 0.000000 8 H 4.312336 2.496384 0.000000 9 C 3.995807 3.495562 2.191613 0.000000 10 H 4.753211 4.128206 2.504889 1.125501 0.000000 11 H 4.759038 4.134061 2.508004 1.125564 1.801219 12 C 3.495562 3.995807 3.527562 1.521769 2.167243 13 H 4.134063 4.759042 4.197838 2.168284 2.886475 14 H 4.128204 4.753207 4.194256 2.167243 2.254081 15 C 4.493546 3.820359 4.140832 4.514448 5.562235 16 C 4.775122 4.413659 4.136090 3.868418 4.923857 17 C 4.413654 4.775121 4.886616 4.125183 5.223462 18 C 3.820355 4.493541 5.343909 4.882499 6.005111 19 O 3.921281 3.921279 4.940418 5.085785 6.182223 20 H 5.521074 4.866556 3.992818 3.752029 4.678012 21 H 4.866549 5.521073 5.459336 4.275409 5.301606 22 O 5.077533 3.851153 4.116775 5.042706 5.983185 23 O 3.851145 5.077525 6.266802 5.674101 6.769142 11 12 13 14 15 11 H 0.000000 12 C 2.168284 0.000000 13 H 2.256954 1.125563 0.000000 14 H 2.886478 1.125501 1.801219 0.000000 15 C 4.197283 4.882501 4.769349 6.005113 0.000000 16 C 3.306021 4.125185 3.738165 5.223464 1.497272 17 C 3.738159 3.868421 3.306031 4.923862 2.303720 18 C 4.769340 4.514452 4.197295 5.562241 2.272714 19 O 4.986214 5.085789 4.986224 6.182227 1.409227 20 H 2.932138 4.275409 3.850792 5.301606 2.268075 21 H 3.850789 3.752033 2.932147 4.678019 3.379172 22 O 4.743355 5.674103 5.703948 6.769142 1.216811 23 O 5.703941 5.042711 4.743368 5.983193 3.403854 16 17 18 19 20 16 C 0.000000 17 C 1.348741 0.000000 18 C 2.303720 1.497272 0.000000 19 O 2.356181 2.356181 1.409227 0.000000 20 H 1.090228 2.216366 3.379172 3.382792 0.000000 21 H 2.216366 1.090228 2.268075 3.382792 2.760858 22 O 2.506972 3.504578 3.403854 2.241675 2.925944 23 O 3.504578 2.506972 1.216811 2.241675 4.564785 21 22 23 21 H 0.000000 22 O 4.564785 0.000000 23 O 2.925944 4.446485 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): 1.1160002 0.5935917 0.5072455 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 440.5228045555 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000434 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.929210039673E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-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 0.000344357 -0.000002781 0.000167696 2 6 0.000424195 0.000001674 0.000219519 3 6 0.000424200 -0.000001675 0.000219523 4 6 0.000344359 0.000002782 0.000167697 5 1 0.000028446 -0.000000169 0.000013632 6 1 0.000041575 -0.000000458 0.000020828 7 1 0.000041577 0.000000458 0.000020828 8 1 0.000028447 0.000000169 0.000013632 9 6 0.000263327 -0.000000986 0.000110245 10 1 0.000020897 0.000000451 0.000002767 11 1 0.000016803 0.000000184 0.000013048 12 6 0.000263338 0.000000984 0.000110252 13 1 0.000016806 -0.000000183 0.000013047 14 1 0.000020899 -0.000000452 0.000002770 15 6 -0.000266698 0.000002019 -0.000127321 16 6 -0.000423503 -0.000001788 -0.000230407 17 6 -0.000423497 0.000001790 -0.000230403 18 6 -0.000266697 -0.000002023 -0.000127311 19 8 -0.000221281 0.000000001 -0.000080778 20 1 -0.000045670 0.000001950 -0.000022506 21 1 -0.000045670 -0.000001950 -0.000022505 22 8 -0.000293103 0.000001951 -0.000127124 23 8 -0.000293108 -0.000001948 -0.000127133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424200 RMS 0.000162642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003246237 at pt 95 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.23462 # OF POINTS ALONG THE PATH = 80 # 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 2.009385 1.409117 0.705889 2 6 0 1.346104 0.724162 1.650483 3 6 0 1.346101 -0.724155 1.650488 4 6 0 2.009377 -1.409119 0.705899 5 1 0 2.019339 2.510390 0.697328 6 1 0 0.785621 1.231309 2.450541 7 1 0 0.785616 -1.231294 2.450550 8 1 0 2.019326 -2.510393 0.697345 9 6 0 2.778776 -0.760888 -0.382260 10 1 0 3.841417 -1.127010 -0.322920 11 1 0 2.372677 -1.128519 -1.365504 12 6 0 2.778782 0.760874 -0.382263 13 1 0 2.372693 1.128505 -1.365510 14 1 0 3.841427 1.126987 -0.322918 15 6 0 -1.735090 -1.136353 -0.448235 16 6 0 -0.911598 -0.674367 -1.610242 17 6 0 -0.911596 0.674366 -1.610243 18 6 0 -1.735087 1.136356 -0.448237 19 8 0 -2.224937 0.000003 0.226041 20 1 0 -0.425421 -1.380456 -2.283790 21 1 0 -0.425418 1.380453 -2.283792 22 8 0 -2.045526 -2.223247 0.002212 23 8 0 -2.045520 2.223251 0.002209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.425502 1.448318 0.000000 4 C 2.818236 2.425502 1.342148 0.000000 5 H 1.101352 2.133626 3.438611 3.919531 0.000000 6 H 2.138462 1.100650 2.185878 3.393113 2.496370 7 H 3.393113 2.185878 1.100650 2.138462 4.312315 8 H 3.919531 3.438611 2.133626 1.101352 5.020783 9 C 2.546557 2.896544 2.487162 1.481981 3.527537 10 H 3.293437 3.680726 3.206748 2.120005 4.194229 11 H 3.295792 3.685439 3.211476 2.121658 4.197831 12 C 1.481981 2.487162 2.896544 2.546557 2.191593 13 H 2.121658 3.211479 3.685443 3.295796 2.507941 14 H 2.120005 3.206746 3.680722 3.293434 2.504938 15 C 4.672527 4.166521 3.750771 3.927780 5.357871 16 C 4.270539 4.205405 3.966364 3.799534 4.904890 17 C 3.799533 3.966362 4.205404 4.270539 4.157673 18 C 3.927782 3.750769 4.166517 4.672524 4.158846 19 O 4.488356 3.912260 3.912259 4.488352 4.953588 20 H 4.759010 4.800649 4.364352 3.855814 5.477463 21 H 3.855811 4.364347 4.800647 4.759011 4.017545 22 O 5.489219 4.786144 4.057983 4.195262 6.278028 23 O 4.195263 4.057979 4.786139 5.489215 4.133850 6 7 8 9 10 6 H 0.000000 7 H 2.462603 0.000000 8 H 4.312315 2.496370 0.000000 9 C 3.995782 3.495537 2.191593 0.000000 10 H 4.753067 4.128066 2.504936 1.125510 0.000000 11 H 4.759174 4.134198 2.507943 1.125538 1.801161 12 C 3.495537 3.995782 3.527537 1.521763 2.167215 13 H 4.134200 4.759179 4.197835 2.168292 2.886433 14 H 4.128064 4.753062 4.194225 2.167215 2.253998 15 C 4.512506 3.842646 4.158843 4.529935 5.577922 16 C 4.796051 4.436297 4.157675 3.890280 4.945021 17 C 4.436293 4.796051 4.904891 4.145689 5.243404 18 C 3.842641 4.512502 5.357868 4.896820 6.019628 19 O 3.940555 3.940554 4.953582 5.097659 6.194527 20 H 5.540923 4.889053 4.017550 3.777110 4.702675 21 H 4.889045 5.540922 5.477465 4.297443 5.323370 22 O 5.093492 3.872170 4.133846 5.055710 5.996961 23 O 3.872162 5.093485 6.278023 5.685660 6.781297 11 12 13 14 15 11 H 0.000000 12 C 2.168293 0.000000 13 H 2.257024 1.125538 0.000000 14 H 2.886437 1.125510 1.801161 0.000000 15 C 4.208942 4.896822 4.779629 6.019630 0.000000 16 C 3.324547 4.145691 3.754571 5.243407 1.497275 17 C 3.754563 3.890284 3.324558 4.945027 2.303717 18 C 4.779620 4.529940 4.208955 5.577929 2.272709 19 O 4.994460 5.097663 4.994472 6.194531 1.409221 20 H 2.955685 4.297444 3.868794 5.323371 2.268056 21 H 3.868789 3.777114 2.955696 4.702683 3.379175 22 O 4.752851 5.685662 5.711879 6.781297 1.216803 23 O 5.711871 5.055716 4.752865 5.996970 3.403852 16 17 18 19 20 16 C 0.000000 17 C 1.348733 0.000000 18 C 2.303717 1.497275 0.000000 19 O 2.356177 2.356177 1.409221 0.000000 20 H 1.090227 2.216376 3.379175 3.382776 0.000000 21 H 2.216376 1.090227 2.268056 3.382776 2.760909 22 O 2.506956 3.504564 3.403852 2.241679 2.925891 23 O 3.504564 2.506956 1.216803 2.241679 4.564780 21 22 23 21 H 0.000000 22 O 4.564780 0.000000 23 O 2.925891 4.446498 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): 1.1147224 0.5889267 0.5040964 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 440.0194767347 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000447 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 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) = -0.930208465629E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.52D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=2.17D-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 0.000325073 -0.000002247 0.000153947 2 6 0.000391734 0.000001341 0.000197084 3 6 0.000391738 -0.000001341 0.000197087 4 6 0.000325077 0.000002246 0.000153950 5 1 0.000026850 -0.000000131 0.000012521 6 1 0.000037799 -0.000000359 0.000018560 7 1 0.000037800 0.000000360 0.000018560 8 1 0.000026851 0.000000131 0.000012522 9 6 0.000258503 -0.000000753 0.000106902 10 1 0.000020763 0.000000369 0.000003691 11 1 0.000017285 0.000000121 0.000011989 12 6 0.000258513 0.000000751 0.000106909 13 1 0.000017288 -0.000000119 0.000011988 14 1 0.000020765 -0.000000371 0.000003695 15 6 -0.000252570 0.000001889 -0.000117486 16 6 -0.000397226 -0.000001721 -0.000211432 17 6 -0.000397236 0.000001721 -0.000211439 18 6 -0.000252574 -0.000001885 -0.000117497 19 8 -0.000213174 -0.000000001 -0.000075900 20 1 -0.000042717 0.000001883 -0.000020501 21 1 -0.000042718 -0.000001882 -0.000020502 22 8 -0.000278913 0.000001941 -0.000117327 23 8 -0.000278913 -0.000001943 -0.000117320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397236 RMS 0.000152561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003163527 at pt 95 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.49345 # OF POINTS ALONG THE PATH = 81 # 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 2.019374 1.409106 0.710524 2 6 0 1.357945 0.724158 1.656409 3 6 0 1.357941 -0.724151 1.656414 4 6 0 2.019366 -1.409109 0.710533 5 1 0 2.029158 2.510374 0.701823 6 1 0 0.798915 1.231306 2.457466 7 1 0 0.798911 -1.231291 2.457476 8 1 0 2.029146 -2.510377 0.701840 9 6 0 2.786869 -0.760885 -0.378958 10 1 0 3.849629 -1.126970 -0.321371 11 1 0 2.379236 -1.128554 -1.361524 12 6 0 2.786876 0.760871 -0.378961 13 1 0 2.379253 1.128540 -1.361531 14 1 0 3.849639 1.126946 -0.321369 15 6 0 -1.742890 -1.136351 -0.451746 16 6 0 -0.923653 -0.674363 -1.616760 17 6 0 -0.923652 0.674363 -1.616761 18 6 0 -1.742887 1.136354 -0.451748 19 8 0 -2.230020 0.000003 0.224486 20 1 0 -0.440209 -1.380480 -2.292241 21 1 0 -0.440205 1.380477 -2.292243 22 8 0 -2.051993 -2.223252 -0.000422 23 8 0 -2.051987 2.223257 -0.000424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342140 0.000000 3 C 2.425487 1.448310 0.000000 4 C 2.818215 2.425487 1.342140 0.000000 5 H 1.101346 2.133618 3.438594 3.919505 0.000000 6 H 2.138444 1.100639 2.185866 3.393091 2.496356 7 H 3.393091 2.185866 1.100639 2.138444 4.312294 8 H 3.919505 3.438594 2.133618 1.101346 5.020751 9 C 2.546543 2.896532 2.487151 1.481973 3.527514 10 H 3.293376 3.680595 3.206619 2.119974 4.194200 11 H 3.295846 3.685580 3.211625 2.121706 4.197827 12 C 1.481973 2.487151 2.896532 2.546543 2.191573 13 H 2.121707 3.211628 3.685585 3.295850 2.507880 14 H 2.119974 3.206616 3.680590 3.293372 2.504984 15 C 4.688801 4.185808 3.772188 3.947133 5.371934 16 C 4.291679 4.227906 3.990216 3.823285 4.923158 17 C 3.823284 3.990214 4.227906 4.291679 4.179218 18 C 3.947135 3.772186 4.185805 4.688798 4.176959 19 O 4.503238 3.930432 3.930431 4.503234 4.966932 20 H 4.779951 4.822312 4.388164 3.881620 5.495538 21 H 3.881618 4.388160 4.822311 4.779952 4.042135 22 O 5.502317 4.802082 4.076771 4.212392 6.289369 23 O 4.212394 4.076766 4.802076 5.502313 4.151064 6 7 8 9 10 6 H 0.000000 7 H 2.462597 0.000000 8 H 4.312295 2.496356 0.000000 9 C 3.995759 3.495514 2.191573 0.000000 10 H 4.752921 4.127924 2.504982 1.125519 0.000000 11 H 4.759311 4.134337 2.507882 1.125513 1.801104 12 C 3.495514 3.995759 3.527514 1.521757 2.167188 13 H 4.134340 4.759317 4.197832 2.168301 2.886393 14 H 4.127921 4.752916 4.194195 2.167188 2.253916 15 C 4.531014 3.864368 4.176956 4.545876 5.594046 16 C 4.816445 4.458340 4.179220 3.912495 4.966599 17 C 4.458335 4.816446 4.923159 4.166540 5.263748 18 C 3.864363 4.531011 5.371931 4.911568 6.034556 19 O 3.959389 3.959388 4.966927 5.110017 6.207267 20 H 5.560267 4.910955 4.042140 3.802443 4.727716 21 H 4.910948 5.560267 5.495542 4.319734 5.345494 22 O 5.109096 3.892672 4.151061 5.069161 6.011155 23 O 3.892664 5.109089 6.289365 5.697624 6.793828 11 12 13 14 15 11 H 0.000000 12 C 2.168301 0.000000 13 H 2.257094 1.125513 0.000000 14 H 2.886397 1.125519 1.801104 0.000000 15 C 4.221336 4.911571 4.790564 6.034559 0.000000 16 C 3.343727 4.166542 3.771577 5.263751 1.497277 17 C 3.771568 3.912499 3.343740 4.966607 2.303714 18 C 4.790553 4.545881 4.221351 5.594054 2.272705 19 O 5.003430 5.110021 5.003443 6.207272 1.409215 20 H 2.979760 4.319734 3.887257 5.345495 2.268038 21 H 3.887252 3.802448 2.979772 4.727726 3.379178 22 O 4.763062 5.697626 5.720408 6.793828 1.216796 23 O 5.720399 5.069167 4.763077 6.011164 3.403850 16 17 18 19 20 16 C 0.000000 17 C 1.348726 0.000000 18 C 2.303714 1.497277 0.000000 19 O 2.356173 2.356173 1.409215 0.000000 20 H 1.090226 2.216387 3.379178 3.382761 0.000000 21 H 2.216387 1.090226 2.268038 3.382761 2.760958 22 O 2.506942 3.504552 3.403850 2.241682 2.925842 23 O 3.504552 2.506942 1.216796 2.241682 4.564775 21 22 23 21 H 0.000000 22 O 4.564775 0.000000 23 O 2.925842 4.446509 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): 1.1135368 0.5842846 0.5009314 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 439.5182612804 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000461 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.931144408289E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.30D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.49D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.16D-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 0.000306929 -0.000001724 0.000141086 2 6 0.000360925 0.000001012 0.000176012 3 6 0.000360930 -0.000001012 0.000176017 4 6 0.000306933 0.000001724 0.000141088 5 1 0.000025351 -0.000000093 0.000011485 6 1 0.000034202 -0.000000265 0.000016431 7 1 0.000034204 0.000000265 0.000016432 8 1 0.000025352 0.000000093 0.000011485 9 6 0.000254113 -0.000000532 0.000103855 10 1 0.000020657 0.000000292 0.000004575 11 1 0.000017750 0.000000061 0.000010991 12 6 0.000254127 0.000000530 0.000103864 13 1 0.000017753 -0.000000059 0.000010990 14 1 0.000020660 -0.000000294 0.000004578 15 6 -0.000239226 0.000001760 -0.000108288 16 6 -0.000372925 -0.000001660 -0.000194033 17 6 -0.000372916 0.000001662 -0.000194026 18 6 -0.000239224 -0.000001763 -0.000108278 19 8 -0.000205078 0.000000001 -0.000070976 20 1 -0.000039994 0.000001821 -0.000018671 21 1 -0.000039993 -0.000001821 -0.000018671 22 8 -0.000265262 0.000001942 -0.000107969 23 8 -0.000265268 -0.000001940 -0.000107978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372925 RMS 0.000143156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.003098210 at pt 190 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 14.75227 # OF POINTS ALONG THE PATH = 82 # 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 2.029427 1.409096 0.715051 2 6 0 1.369569 0.724155 1.662028 3 6 0 1.369566 -0.724148 1.662033 4 6 0 2.029420 -1.409099 0.715061 5 1 0 2.039046 2.510359 0.706217 6 1 0 0.811758 1.231304 2.463919 7 1 0 0.811754 -1.231288 2.463929 8 1 0 2.039034 -2.510361 0.706234 9 6 0 2.795350 -0.760882 -0.375531 10 1 0 3.858209 -1.126930 -0.319380 11 1 0 2.386474 -1.128587 -1.357538 12 6 0 2.795358 0.760869 -0.375533 13 1 0 2.386493 1.128574 -1.357545 14 1 0 3.858220 1.126906 -0.319376 15 6 0 -1.750767 -1.136349 -0.455192 16 6 0 -0.935723 -0.674360 -1.623145 17 6 0 -0.935721 0.674360 -1.623146 18 6 0 -1.750764 1.136352 -0.455193 19 8 0 -2.235230 0.000003 0.222946 20 1 0 -0.454969 -1.380504 -2.300514 21 1 0 -0.454966 1.380501 -2.300516 22 8 0 -2.058549 -2.223257 -0.002999 23 8 0 -2.058543 2.223262 -0.003002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342133 0.000000 3 C 2.425473 1.448302 0.000000 4 C 2.818195 2.425473 1.342133 0.000000 5 H 1.101340 2.133612 3.438578 3.919479 0.000000 6 H 2.138426 1.100628 2.185854 3.393071 2.496344 7 H 3.393071 2.185854 1.100628 2.138426 4.312275 8 H 3.919479 3.438578 2.133612 1.101340 5.020720 9 C 2.546530 2.896521 2.487142 1.481966 3.527491 10 H 3.293315 3.680465 3.206490 2.119943 4.194172 11 H 3.295898 3.685719 3.211773 2.121754 4.197823 12 C 1.481966 2.487142 2.896521 2.546530 2.191553 13 H 2.121755 3.211776 3.685725 3.295903 2.507820 14 H 2.119942 3.206487 3.680460 3.293310 2.505030 15 C 4.705171 4.204829 3.793287 3.966573 5.386096 16 C 4.312780 4.250008 4.013630 3.846962 4.941418 17 C 3.846961 4.013627 4.250008 4.312780 4.200722 18 C 3.966574 3.793285 4.204827 4.705168 4.195167 19 O 4.518298 3.948408 3.948407 4.518294 4.980449 20 H 4.800805 4.843580 4.411520 3.907262 5.513561 21 H 3.907259 4.411515 4.843579 4.800806 4.066585 22 O 5.515536 4.817836 4.095318 4.229652 6.300825 23 O 4.229653 4.095314 4.817831 5.515532 4.168411 6 7 8 9 10 6 H 0.000000 7 H 2.462592 0.000000 8 H 4.312275 2.496344 0.000000 9 C 3.995737 3.495492 2.191553 0.000000 10 H 4.752777 4.127782 2.505028 1.125528 0.000000 11 H 4.759448 4.134477 2.507822 1.125489 1.801049 12 C 3.495492 3.995737 3.527491 1.521751 2.167162 13 H 4.134480 4.759455 4.197828 2.168309 2.886353 14 H 4.127779 4.752770 4.194166 2.167162 2.253836 15 C 4.549013 3.885460 4.195165 4.562292 5.610629 16 C 4.836252 4.479734 4.200724 3.935090 4.988628 17 C 4.479729 4.836253 4.941419 4.187762 5.284526 18 C 3.885454 4.549011 5.386094 4.926764 6.049916 19 O 3.977713 3.977713 4.980445 5.122876 6.220458 20 H 5.579064 4.932218 4.066591 3.828063 4.753178 21 H 4.932209 5.579064 5.513564 4.342309 5.368016 22 O 5.124289 3.912592 4.168408 5.083075 6.025783 23 O 3.912583 5.124283 6.300821 5.710006 6.806750 11 12 13 14 15 11 H 0.000000 12 C 2.168309 0.000000 13 H 2.257161 1.125489 0.000000 14 H 2.886359 1.125528 1.801049 0.000000 15 C 4.234508 4.926767 4.802191 6.049919 0.000000 16 C 3.363608 4.187766 3.789226 5.284531 1.497280 17 C 3.789214 3.935095 3.363623 4.988636 2.303711 18 C 4.802179 4.562298 4.234524 5.610637 2.272702 19 O 5.013162 5.122881 5.013177 6.220463 1.409209 20 H 3.004408 4.342310 3.906222 5.368018 2.268021 21 H 3.906214 3.828068 3.004421 4.753188 3.379181 22 O 4.774024 5.710009 5.729569 6.806750 1.216789 23 O 5.729558 5.083082 4.774041 6.025793 3.403849 16 17 18 19 20 16 C 0.000000 17 C 1.348720 0.000000 18 C 2.303711 1.497280 0.000000 19 O 2.356170 2.356170 1.409209 0.000000 20 H 1.090226 2.216397 3.379181 3.382747 0.000000 21 H 2.216397 1.090226 2.268021 3.382747 2.761005 22 O 2.506929 3.504540 3.403849 2.241685 2.925795 23 O 3.504540 2.506929 1.216789 2.241685 4.564771 21 22 23 21 H 0.000000 22 O 4.564771 0.000000 23 O 2.925795 4.446519 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): 1.1124446 0.5796675 0.4977526 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 439.0193656658 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000474 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000027 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) = -0.932022263286E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.45D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.15D-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 0.000289871 -0.000001235 0.000129086 2 6 0.000331781 0.000000698 0.000156277 3 6 0.000331788 -0.000000698 0.000156282 4 6 0.000289875 0.000001235 0.000129088 5 1 0.000023947 -0.000000058 0.000010520 6 1 0.000030801 -0.000000177 0.000014434 7 1 0.000030803 0.000000177 0.000014435 8 1 0.000023948 0.000000058 0.000010521 9 6 0.000250058 -0.000000333 0.000101072 10 1 0.000020557 0.000000222 0.000005411 11 1 0.000018194 0.000000009 0.000010066 12 6 0.000250073 0.000000331 0.000101083 13 1 0.000018198 -0.000000007 0.000010065 14 1 0.000020559 -0.000000224 0.000005416 15 6 -0.000226628 0.000001646 -0.000099657 16 6 -0.000350429 -0.000001606 -0.000178074 17 6 -0.000350439 0.000001607 -0.000178080 18 6 -0.000226633 -0.000001642 -0.000099668 19 8 -0.000197019 -0.000000001 -0.000066071 20 1 -0.000037482 0.000001765 -0.000016999 21 1 -0.000037483 -0.000001765 -0.000016999 22 8 -0.000252171 0.000001948 -0.000099107 23 8 -0.000252171 -0.000001949 -0.000099101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350439 RMS 0.000134400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003068671 at pt 190 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.01110 # OF POINTS ALONG THE PATH = 83 # 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 2.039541 1.409086 0.719466 2 6 0 1.380947 0.724151 1.667317 3 6 0 1.380944 -0.724144 1.667323 4 6 0 2.039533 -1.409089 0.719475 5 1 0 2.048999 2.510344 0.710503 6 1 0 0.824102 1.231301 2.469864 7 1 0 0.824099 -1.231285 2.469875 8 1 0 2.048987 -2.510346 0.710521 9 6 0 2.804240 -0.760880 -0.371970 10 1 0 3.867178 -1.126892 -0.316917 11 1 0 2.394430 -1.128619 -1.353547 12 6 0 2.804248 0.760866 -0.371971 13 1 0 2.394451 1.128606 -1.353554 14 1 0 3.867190 1.126867 -0.316911 15 6 0 -1.758719 -1.136348 -0.458565 16 6 0 -0.947808 -0.674357 -1.629395 17 6 0 -0.947806 0.674357 -1.629396 18 6 0 -1.758716 1.136351 -0.458567 19 8 0 -2.240560 0.000003 0.221430 20 1 0 -0.469707 -1.380527 -2.308612 21 1 0 -0.469704 1.380524 -2.308614 22 8 0 -2.065188 -2.223261 -0.005514 23 8 0 -2.065183 2.223266 -0.005517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342127 0.000000 3 C 2.425460 1.448295 0.000000 4 C 2.818175 2.425460 1.342127 0.000000 5 H 1.101334 2.133605 3.438562 3.919454 0.000000 6 H 2.138410 1.100618 2.185843 3.393051 2.496333 7 H 3.393051 2.185843 1.100618 2.138410 4.312257 8 H 3.919454 3.438562 2.133605 1.101334 5.020690 9 C 2.546517 2.896510 2.487133 1.481959 3.527469 10 H 3.293256 3.680338 3.206364 2.119912 4.194145 11 H 3.295948 3.685855 3.211917 2.121800 4.197818 12 C 1.481959 2.487133 2.896510 2.546517 2.191535 13 H 2.121801 3.211921 3.685862 3.295954 2.507761 14 H 2.119911 3.206360 3.680332 3.293250 2.505076 15 C 4.721628 4.223545 3.814026 3.986086 5.400351 16 C 4.333836 4.271679 4.036572 3.870559 4.959667 17 C 3.870558 4.036569 4.271679 4.333837 4.222182 18 C 3.986088 3.814023 4.223543 4.721625 4.213463 19 O 4.533521 3.966143 3.966143 4.533518 4.994128 20 H 4.821568 4.864422 4.434389 3.932736 5.531529 21 H 3.932733 4.434384 4.864422 4.821570 4.090895 22 O 5.528865 4.833369 4.113583 4.247026 6.312387 23 O 4.247027 4.113579 4.833364 5.528862 4.185880 6 7 8 9 10 6 H 0.000000 7 H 2.462586 0.000000 8 H 4.312257 2.496333 0.000000 9 C 3.995717 3.495471 2.191535 0.000000 10 H 4.752635 4.127643 2.505073 1.125537 0.000000 11 H 4.759583 4.134615 2.507764 1.125465 1.800997 12 C 3.495471 3.995716 3.527469 1.521745 2.167137 13 H 4.134618 4.759591 4.197824 2.168316 2.886315 14 H 4.127639 4.752627 4.194138 2.167137 2.253759 15 C 4.566445 3.905857 4.213461 4.579199 5.627687 16 C 4.855422 4.500426 4.222185 3.958089 5.011135 17 C 4.500420 4.855424 4.959669 4.209379 5.305768 18 C 3.905851 4.566443 5.400349 4.942423 6.065724 19 O 3.995460 3.995461 4.994124 5.136250 6.234113 20 H 5.597269 4.952791 4.090901 3.853995 4.779095 21 H 4.952783 5.597270 5.531533 4.365193 5.390968 22 O 5.139017 3.931863 4.185877 5.097468 6.040858 23 O 3.931854 5.139011 6.312384 5.722821 6.820075 11 12 13 14 15 11 H 0.000000 12 C 2.168316 0.000000 13 H 2.257225 1.125465 0.000000 14 H 2.886322 1.125537 1.800997 0.000000 15 C 4.248494 4.942427 4.814545 6.065728 0.000000 16 C 3.384228 4.209383 3.807553 5.305773 1.497282 17 C 3.807539 3.958095 3.384245 5.011145 2.303709 18 C 4.814530 4.579206 4.248512 5.627697 2.272699 19 O 5.023691 5.136256 5.023708 6.234119 1.409204 20 H 3.029668 4.365194 3.925722 5.390972 2.268005 21 H 3.925712 3.854001 3.029684 4.779108 3.379184 22 O 4.785774 5.722824 5.739391 6.820076 1.216783 23 O 5.739378 5.097476 4.785793 6.040869 3.403848 16 17 18 19 20 16 C 0.000000 17 C 1.348714 0.000000 18 C 2.303709 1.497282 0.000000 19 O 2.356167 2.356167 1.409204 0.000000 20 H 1.090225 2.216407 3.379184 3.382734 0.000000 21 H 2.216407 1.090225 2.268005 3.382734 2.761051 22 O 2.506917 3.504529 3.403848 2.241687 2.925751 23 O 3.504529 2.506917 1.216783 2.241687 4.564768 21 22 23 21 H 0.000000 22 O 4.564768 0.000000 23 O 2.925751 4.446527 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): 1.1114471 0.5750782 0.4945627 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 438.5230564879 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000488 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 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) = -0.932846248294E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.41D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.15D-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 0.000273830 -0.000000803 0.000117919 2 6 0.000304325 0.000000416 0.000137845 3 6 0.000304332 -0.000000417 0.000137850 4 6 0.000273836 0.000000803 0.000117923 5 1 0.000022634 -0.000000028 0.000009625 6 1 0.000027605 -0.000000101 0.000012555 7 1 0.000027607 0.000000101 0.000012555 8 1 0.000022635 0.000000027 0.000009626 9 6 0.000246235 -0.000000164 0.000098517 10 1 0.000020436 0.000000160 0.000006196 11 1 0.000018613 -0.000000034 0.000009226 12 6 0.000246254 0.000000162 0.000098530 13 1 0.000018619 0.000000036 0.000009225 14 1 0.000020440 -0.000000163 0.000006201 15 6 -0.000214742 0.000001531 -0.000091626 16 6 -0.000329635 -0.000001556 -0.000163466 17 6 -0.000329627 0.000001558 -0.000163461 18 6 -0.000214740 -0.000001534 -0.000091617 19 8 -0.000189040 0.000000001 -0.000061233 20 1 -0.000035166 0.000001713 -0.000015474 21 1 -0.000035166 -0.000001714 -0.000015473 22 8 -0.000239638 0.000001963 -0.000090719 23 8 -0.000239644 -0.000001961 -0.000090727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329635 RMS 0.000126266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 26 Maximum DWI gradient std dev = 0.003084022 at pt 190 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.26992 # OF POINTS ALONG THE PATH = 84 # 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 2.049708 1.409077 0.723759 2 6 0 1.392051 0.724148 1.672257 3 6 0 1.392048 -0.724140 1.672263 4 6 0 2.049701 -1.409080 0.723769 5 1 0 2.059013 2.510329 0.714676 6 1 0 0.835899 1.231298 2.475272 7 1 0 0.835897 -1.231283 2.475283 8 1 0 2.059002 -2.510332 0.714694 9 6 0 2.813553 -0.760877 -0.368268 10 1 0 3.876550 -1.126856 -0.313954 11 1 0 2.403138 -1.128648 -1.349554 12 6 0 2.813563 0.760863 -0.368270 13 1 0 2.403161 1.128637 -1.349560 14 1 0 3.876563 1.126830 -0.313945 15 6 0 -1.766739 -1.136347 -0.461862 16 6 0 -0.959909 -0.674355 -1.635510 17 6 0 -0.959908 0.674354 -1.635511 18 6 0 -1.766736 1.136350 -0.461863 19 8 0 -2.246000 0.000003 0.219947 20 1 0 -0.484426 -1.380549 -2.316535 21 1 0 -0.484423 1.380546 -2.316537 22 8 0 -2.071904 -2.223265 -0.007959 23 8 0 -2.071898 2.223270 -0.007962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342121 0.000000 3 C 2.425447 1.448288 0.000000 4 C 2.818156 2.425447 1.342121 0.000000 5 H 1.101329 2.133599 3.438547 3.919430 0.000000 6 H 2.138395 1.100608 2.185833 3.393033 2.496322 7 H 3.393032 2.185833 1.100608 2.138395 4.312239 8 H 3.919430 3.438547 2.133599 1.101329 5.020661 9 C 2.546504 2.896500 2.487126 1.481952 3.527448 10 H 3.293199 3.680215 3.206242 2.119881 4.194119 11 H 3.295995 3.685986 3.212056 2.121845 4.197811 12 C 1.481952 2.487126 2.896500 2.546504 2.191517 13 H 2.121845 3.212061 3.685994 3.296002 2.507704 14 H 2.119881 3.206237 3.680207 3.293192 2.505119 15 C 4.738158 4.241917 3.834363 4.005660 5.414689 16 C 4.354840 4.292884 4.059008 3.894068 4.977899 17 C 3.894067 4.059005 4.292884 4.354841 4.243591 18 C 4.005661 3.834360 4.241915 4.738156 4.231834 19 O 4.548893 3.983593 3.983592 4.548889 5.007957 20 H 4.842235 4.884811 4.456741 3.958037 5.549437 21 H 3.958034 4.456736 4.884811 4.842236 4.115061 22 O 5.542292 4.848645 4.131524 4.264499 6.324048 23 O 4.264500 4.131519 4.848640 5.542289 4.203455 6 7 8 9 10 6 H 0.000000 7 H 2.462580 0.000000 8 H 4.312239 2.496322 0.000000 9 C 3.995697 3.495453 2.191517 0.000000 10 H 4.752497 4.127507 2.505115 1.125545 0.000000 11 H 4.759713 4.134749 2.507708 1.125441 1.800948 12 C 3.495453 3.995697 3.527448 1.521740 2.167112 13 H 4.134754 4.759723 4.197819 2.168322 2.886278 14 H 4.127503 4.752487 4.194112 2.167113 2.253686 15 C 4.583254 3.925499 4.231833 4.596609 5.645235 16 C 4.873907 4.520366 4.243595 3.981509 5.034144 17 C 4.520359 4.873909 4.977901 4.231407 5.327494 18 C 3.925492 4.583253 5.414688 4.958556 6.081994 19 O 4.012566 4.012567 5.007953 5.150148 6.248238 20 H 5.614839 4.972631 4.115068 3.880259 4.805497 21 H 4.972621 5.614840 5.549442 4.388404 5.414378 22 O 5.153228 3.950421 4.203453 5.112348 6.056389 23 O 3.950411 5.153223 6.324045 5.736078 6.833814 11 12 13 14 15 11 H 0.000000 12 C 2.168322 0.000000 13 H 2.257285 1.125441 0.000000 14 H 2.886286 1.125545 1.800948 0.000000 15 C 4.263324 4.958561 4.827652 6.081998 0.000000 16 C 3.405619 4.231411 3.826590 5.327501 1.497285 17 C 3.826573 3.981515 3.405639 5.034155 2.303707 18 C 4.827635 4.596617 4.263345 5.645245 2.272697 19 O 5.035044 5.150154 5.035064 6.248245 1.409200 20 H 3.055574 4.388407 3.945785 5.414383 2.267989 21 H 3.945772 3.880266 3.055592 4.805512 3.379187 22 O 4.798340 5.736082 5.749900 6.833815 1.216776 23 O 5.749884 5.112356 4.798361 6.056402 3.403846 16 17 18 19 20 16 C 0.000000 17 C 1.348709 0.000000 18 C 2.303707 1.497285 0.000000 19 O 2.356164 2.356164 1.409200 0.000000 20 H 1.090225 2.216417 3.379187 3.382722 0.000000 21 H 2.216417 1.090225 2.267989 3.382722 2.761095 22 O 2.506906 3.504520 3.403846 2.241689 2.925711 23 O 3.504520 2.506906 1.216776 2.241689 4.564766 21 22 23 21 H 0.000000 22 O 4.564766 0.000000 23 O 2.925711 4.446535 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): 1.1105451 0.5705198 0.4913646 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 438.0296569334 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000502 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.933620376729E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.38D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.14D-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 0.000258756 -0.000000448 0.000107564 2 6 0.000278555 0.000000187 0.000120671 3 6 0.000278563 -0.000000187 0.000120677 4 6 0.000258762 0.000000447 0.000107569 5 1 0.000021401 -0.000000003 0.000008794 6 1 0.000024625 -0.000000040 0.000010779 7 1 0.000024627 0.000000040 0.000010780 8 1 0.000021402 0.000000002 0.000008795 9 6 0.000242542 -0.000000036 0.000096159 10 1 0.000020273 0.000000112 0.000006923 11 1 0.000019005 -0.000000064 0.000008484 12 6 0.000242564 0.000000034 0.000096174 13 1 0.000019012 0.000000067 0.000008483 14 1 0.000020276 -0.000000115 0.000006929 15 6 -0.000203521 0.000001430 -0.000084129 16 6 -0.000310362 -0.000001512 -0.000150075 17 6 -0.000310371 0.000001513 -0.000150081 18 6 -0.000203526 -0.000001426 -0.000084138 19 8 -0.000181176 -0.000000001 -0.000056510 20 1 -0.000033026 0.000001666 -0.000014080 21 1 -0.000033027 -0.000001666 -0.000014081 22 8 -0.000227676 0.000001980 -0.000082847 23 8 -0.000227677 -0.000001981 -0.000082841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310371 RMS 0.000118722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 28 Maximum DWI gradient std dev = 0.003143909 at pt 143 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.52874 # OF POINTS ALONG THE PATH = 85 # 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 2.059920 1.409068 0.727925 2 6 0 1.402853 0.724144 1.676828 3 6 0 1.402851 -0.724137 1.676834 4 6 0 2.059914 -1.409070 0.727934 5 1 0 2.069082 2.510315 0.718729 6 1 0 0.847108 1.231295 2.480111 7 1 0 0.847107 -1.231279 2.480123 8 1 0 2.069071 -2.510318 0.718748 9 6 0 2.823303 -0.760874 -0.364421 10 1 0 3.886338 -1.126822 -0.310469 11 1 0 2.412623 -1.128675 -1.345560 12 6 0 2.823313 0.760860 -0.364422 13 1 0 2.412650 1.128665 -1.345566 14 1 0 3.886352 1.126794 -0.310458 15 6 0 -1.774822 -1.136346 -0.465075 16 6 0 -0.972025 -0.674352 -1.641489 17 6 0 -0.972024 0.674352 -1.641490 18 6 0 -1.774819 1.136349 -0.465077 19 8 0 -2.251543 0.000003 0.218505 20 1 0 -0.499124 -1.380570 -2.324285 21 1 0 -0.499121 1.380567 -2.324287 22 8 0 -2.078689 -2.223268 -0.010327 23 8 0 -2.078683 2.223272 -0.010330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342116 0.000000 3 C 2.425435 1.448282 0.000000 4 C 2.818138 2.425435 1.342116 0.000000 5 H 1.101324 2.133593 3.438533 3.919407 0.000000 6 H 2.138381 1.100599 2.185822 3.393015 2.496313 7 H 3.393015 2.185822 1.100599 2.138381 4.312222 8 H 3.919407 3.438533 2.133593 1.101324 5.020633 9 C 2.546492 2.896491 2.487118 1.481946 3.527428 10 H 3.293144 3.680098 3.206125 2.119852 4.194095 11 H 3.296039 3.686109 3.212189 2.121887 4.197804 12 C 1.481946 2.487118 2.896491 2.546492 2.191500 13 H 2.121887 3.212194 3.686119 3.296047 2.507650 14 H 2.119851 3.206119 3.680089 3.293136 2.505160 15 C 4.754748 4.259906 3.854257 4.025276 5.429100 16 C 4.375780 4.313591 4.080905 3.917478 4.996105 17 C 3.917476 4.080901 4.313592 4.375781 4.264941 18 C 4.025277 3.854254 4.259904 4.754746 4.250266 19 O 4.564394 4.000713 4.000712 4.564391 5.021921 20 H 4.862795 4.904717 4.478545 3.983156 5.567280 21 H 3.983153 4.478540 4.904717 4.862797 4.139076 22 O 5.555804 4.863627 4.149099 4.282053 6.335798 23 O 4.282054 4.149094 4.863623 5.555802 4.221123 6 7 8 9 10 6 H 0.000000 7 H 2.462574 0.000000 8 H 4.312222 2.496313 0.000000 9 C 3.995679 3.495435 2.191500 0.000000 10 H 4.752365 4.127377 2.505156 1.125554 0.000000 11 H 4.759837 4.134878 2.507655 1.125419 1.800902 12 C 3.495435 3.995679 3.527428 1.521735 2.167089 13 H 4.134883 4.759849 4.197813 2.168326 2.886243 14 H 4.127372 4.752354 4.194086 2.167090 2.253616 15 C 4.599388 3.944328 4.250265 4.614528 5.663279 16 C 4.891658 4.539504 4.264945 4.005360 5.057671 17 C 4.539496 4.891662 4.996109 4.253855 5.349722 18 C 3.944319 4.599388 5.429099 4.975170 6.098733 19 O 4.028968 4.028971 5.021918 5.164572 6.262837 20 H 5.631732 4.991689 4.139083 3.906867 4.832403 21 H 4.991679 5.631734 5.567285 4.411956 5.438264 22 O 5.166873 3.968206 4.221121 5.127719 6.072382 23 O 3.968195 5.166869 6.335795 5.749781 6.847970 11 12 13 14 15 11 H 0.000000 12 C 2.168327 0.000000 13 H 2.257340 1.125419 0.000000 14 H 2.886252 1.125554 1.800902 0.000000 15 C 4.279020 4.975176 4.841535 6.098738 0.000000 16 C 3.427802 4.253861 3.846358 5.349729 1.497287 17 C 3.846338 4.005368 3.427826 5.057684 2.303706 18 C 4.841514 4.614537 4.279045 5.663291 2.272695 19 O 5.047243 5.164579 5.047267 6.262845 1.409196 20 H 3.082147 4.411959 3.966432 5.438270 2.267975 21 H 3.966416 3.906876 3.082169 4.832421 3.379191 22 O 4.811743 5.749785 5.761115 6.847971 1.216771 23 O 5.761096 5.127729 4.811767 6.072396 3.403845 16 17 18 19 20 16 C 0.000000 17 C 1.348704 0.000000 18 C 2.303706 1.497287 0.000000 19 O 2.356161 2.356161 1.409196 0.000000 20 H 1.090225 2.216426 3.379191 3.382711 0.000000 21 H 2.216426 1.090225 2.267975 3.382711 2.761137 22 O 2.506897 3.504511 3.403845 2.241690 2.925674 23 O 3.504511 2.506897 1.216771 2.241690 4.564764 21 22 23 21 H 0.000000 22 O 4.564764 0.000000 23 O 2.925674 4.446540 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): 1.1097393 0.5659961 0.4881617 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 437.5395403056 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000515 0.000000 0.000177 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) = -0.934348433391E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=2.13D-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 0.000244575 -0.000000194 0.000097987 2 6 0.000254471 0.000000020 0.000104709 3 6 0.000254482 -0.000000020 0.000104716 4 6 0.000244582 0.000000194 0.000097992 5 1 0.000020246 0.000000015 0.000008024 6 1 0.000021869 0.000000002 0.000009092 7 1 0.000021872 -0.000000002 0.000009094 8 1 0.000020248 -0.000000015 0.000008026 9 6 0.000238882 0.000000042 0.000093964 10 1 0.000020043 0.000000079 0.000007588 11 1 0.000019367 -0.000000079 0.000007851 12 6 0.000238910 -0.000000044 0.000093982 13 1 0.000019375 0.000000083 0.000007850 14 1 0.000020046 -0.000000082 0.000007595 15 6 -0.000192942 0.000001331 -0.000077175 16 6 -0.000292493 -0.000001469 -0.000137811 17 6 -0.000292485 0.000001471 -0.000137805 18 6 -0.000192940 -0.000001334 -0.000077167 19 8 -0.000173470 0.000000001 -0.000051950 20 1 -0.000031047 0.000001620 -0.000012809 21 1 -0.000031047 -0.000001620 -0.000012808 22 8 -0.000216269 0.000002001 -0.000075469 23 8 -0.000216276 -0.000001998 -0.000075477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292493 RMS 0.000111733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003235604 at pt 143 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.78755 # OF POINTS ALONG THE PATH = 86 # 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 2.070170 1.409059 0.731956 2 6 0 1.413329 0.724141 1.681014 3 6 0 1.413327 -0.724134 1.681020 4 6 0 2.070164 -1.409062 0.731966 5 1 0 2.079199 2.510301 0.722658 6 1 0 0.857691 1.231292 2.484359 7 1 0 0.857691 -1.231276 2.484372 8 1 0 2.079190 -2.510304 0.722678 9 6 0 2.833496 -0.760872 -0.360425 10 1 0 3.896547 -1.126790 -0.306446 11 1 0 2.422905 -1.128698 -1.341567 12 6 0 2.833507 0.760858 -0.360425 13 1 0 2.422937 1.128690 -1.341573 14 1 0 3.896564 1.126761 -0.306430 15 6 0 -1.782962 -1.136345 -0.468201 16 6 0 -0.984152 -0.674350 -1.647328 17 6 0 -0.984150 0.674349 -1.647329 18 6 0 -1.782959 1.136348 -0.468203 19 8 0 -2.257179 0.000003 0.217112 20 1 0 -0.513799 -1.380590 -2.331859 21 1 0 -0.513796 1.380587 -2.331861 22 8 0 -2.085534 -2.223270 -0.012611 23 8 0 -2.085529 2.223274 -0.012614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342111 0.000000 3 C 2.425423 1.448275 0.000000 4 C 2.818121 2.425423 1.342111 0.000000 5 H 1.101319 2.133588 3.438520 3.919385 0.000000 6 H 2.138369 1.100590 2.185812 3.392998 2.496305 7 H 3.392998 2.185812 1.100590 2.138369 4.312206 8 H 3.919385 3.438520 2.133588 1.101319 5.020606 9 C 2.546481 2.896483 2.487112 1.481940 3.527408 10 H 3.293093 3.679989 3.206016 2.119824 4.194073 11 H 3.296078 3.686224 3.212312 2.121926 4.197794 12 C 1.481940 2.487112 2.896482 2.546481 2.191484 13 H 2.121927 3.212319 3.686236 3.296088 2.507599 14 H 2.119823 3.206008 3.679977 3.293083 2.505199 15 C 4.771382 4.277477 3.873672 4.044917 5.443571 16 C 4.396643 4.333768 4.102229 3.940773 5.014275 17 C 3.940770 4.102225 4.333770 4.396645 4.286219 18 C 4.044918 3.873668 4.277476 4.771381 4.268743 19 O 4.580007 4.017463 4.017464 4.580004 5.036006 20 H 4.883237 4.924110 4.499772 4.008080 5.585047 21 H 4.008076 4.499766 4.924111 4.883239 4.162928 22 O 5.569387 4.878282 4.166272 4.299670 6.347624 23 O 4.299671 4.166267 4.878279 5.569385 4.238864 6 7 8 9 10 6 H 0.000000 7 H 2.462568 0.000000 8 H 4.312206 2.496305 0.000000 9 C 3.995663 3.495419 2.191484 0.000000 10 H 4.752241 4.127255 2.505193 1.125561 0.000000 11 H 4.759954 4.135000 2.507604 1.125397 1.800861 12 C 3.495419 3.995663 3.527408 1.521730 2.167068 13 H 4.135006 4.759967 4.197806 2.168330 2.886210 14 H 4.127248 4.752227 4.194061 2.167068 2.253551 15 C 4.614798 3.962291 4.268744 4.632956 5.681820 16 C 4.908634 4.557795 4.286224 4.029645 5.081721 17 C 4.557785 4.908639 5.014280 4.276728 5.372456 18 C 3.962281 4.614800 5.443571 4.992266 6.115943 19 O 4.044613 4.044618 5.036004 5.179523 6.277908 20 H 5.647908 5.009927 4.162937 3.933826 4.859822 21 H 5.009915 5.647912 5.585053 4.435850 5.462634 22 O 5.179906 3.985167 4.238864 5.143582 6.088835 23 O 3.985154 5.179904 6.347622 5.763931 6.862544 11 12 13 14 15 11 H 0.000000 12 C 2.168330 0.000000 13 H 2.257389 1.125397 0.000000 14 H 2.886221 1.125562 1.800861 0.000000 15 C 4.295596 4.992272 4.856207 6.115949 0.000000 16 C 3.450792 4.276735 3.866872 5.372466 1.497289 17 C 3.866846 4.029655 3.450820 5.081737 2.303705 18 C 4.856181 4.632966 4.295625 5.681834 2.272694 19 O 5.060300 5.179531 5.060329 6.277916 1.409193 20 H 3.109399 4.435855 3.987677 5.462643 2.267962 21 H 3.987657 3.933836 3.109425 4.859843 3.379195 22 O 4.825996 5.763937 5.773049 6.862545 1.216765 23 O 5.773025 5.143593 4.826024 6.088851 3.403843 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 C 2.303705 1.497289 0.000000 19 O 2.356159 2.356159 1.409193 0.000000 20 H 1.090225 2.216436 3.379195 3.382701 0.000000 21 H 2.216436 1.090225 2.267962 3.382701 2.761176 22 O 2.506889 3.504503 3.403843 2.241690 2.925641 23 O 3.504503 2.506889 1.216765 2.241690 4.564764 21 22 23 21 H 0.000000 22 O 4.564764 0.000000 23 O 2.925641 4.446544 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): 1.1090303 0.5615109 0.4849577 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 437.0531186085 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000528 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.935033951413E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.31D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.12D-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 0.000231223 -0.000000060 0.000089155 2 6 0.000232064 -0.000000070 0.000089909 3 6 0.000232066 0.000000068 0.000089911 4 6 0.000231234 0.000000061 0.000089162 5 1 0.000019165 0.000000023 0.000007313 6 1 0.000019349 0.000000019 0.000007485 7 1 0.000019349 -0.000000018 0.000007484 8 1 0.000019166 -0.000000023 0.000007314 9 6 0.000235161 0.000000066 0.000091900 10 1 0.000019727 0.000000062 0.000008189 11 1 0.000019699 -0.000000080 0.000007336 12 6 0.000235192 -0.000000065 0.000091920 13 1 0.000019706 0.000000081 0.000007336 14 1 0.000019729 -0.000000065 0.000008195 15 6 -0.000182948 0.000001246 -0.000070698 16 6 -0.000275845 -0.000001428 -0.000126541 17 6 -0.000275861 0.000001429 -0.000126552 18 6 -0.000182964 -0.000001243 -0.000070716 19 8 -0.000165947 0.000000000 -0.000047582 20 1 -0.000029202 0.000001576 -0.000011642 21 1 -0.000029203 -0.000001575 -0.000011643 22 8 -0.000205434 0.000002015 -0.000068624 23 8 -0.000205425 -0.000002017 -0.000068611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275861 RMS 0.000105260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003337926 at pt 143 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.04637 # OF POINTS ALONG THE PATH = 87 # 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 2.080449 1.409050 0.735849 2 6 0 1.423457 0.724138 1.684800 3 6 0 1.423455 -0.724131 1.684806 4 6 0 2.080442 -1.409053 0.735859 5 1 0 2.089358 2.510288 0.726458 6 1 0 0.867617 1.231288 2.487996 7 1 0 0.867618 -1.231273 2.488009 8 1 0 2.089349 -2.510291 0.726478 9 6 0 2.844133 -0.760870 -0.356278 10 1 0 3.907180 -1.126761 -0.301871 11 1 0 2.433995 -1.128719 -1.337577 12 6 0 2.844146 0.760855 -0.356277 13 1 0 2.434030 1.128712 -1.337582 14 1 0 3.907198 1.126730 -0.301852 15 6 0 -1.791150 -1.136345 -0.471235 16 6 0 -0.996282 -0.674348 -1.653024 17 6 0 -0.996281 0.674347 -1.653025 18 6 0 -1.791147 1.136348 -0.471236 19 8 0 -2.262899 0.000003 0.215775 20 1 0 -0.528441 -1.380608 -2.339255 21 1 0 -0.528439 1.380605 -2.339257 22 8 0 -2.092433 -2.223271 -0.014808 23 8 0 -2.092428 2.223276 -0.014811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342107 0.000000 3 C 2.425412 1.448269 0.000000 4 C 2.818103 2.425412 1.342107 0.000000 5 H 1.101314 2.133583 3.438507 3.919363 0.000000 6 H 2.138359 1.100582 2.185803 3.392982 2.496299 7 H 3.392982 2.185803 1.100582 2.138359 4.312191 8 H 3.919363 3.438507 2.133583 1.101314 5.020580 9 C 2.546469 2.896475 2.487107 1.481934 3.527390 10 H 3.293046 3.679888 3.205914 2.119798 4.194051 11 H 3.296113 3.686330 3.212426 2.121962 4.197784 12 C 1.481934 2.487107 2.896475 2.546469 2.191469 13 H 2.121963 3.212434 3.686343 3.296124 2.507552 14 H 2.119797 3.205906 3.679874 3.293034 2.505234 15 C 4.788044 4.294599 3.892572 4.064563 5.458090 16 C 4.417412 4.353385 4.122950 3.963935 5.032397 17 C 3.963934 4.122946 4.353387 4.417414 4.307411 18 C 4.064563 3.892568 4.294598 4.788043 4.287249 19 O 4.595711 4.033810 4.033811 4.595709 5.050196 20 H 4.903546 4.942962 4.520390 4.032791 5.602726 21 H 4.032788 4.520385 4.942964 4.903549 4.186604 22 O 5.583027 4.892583 4.183011 4.317330 6.359516 23 O 4.317331 4.183005 4.892580 5.583024 4.256664 6 7 8 9 10 6 H 0.000000 7 H 2.462561 0.000000 8 H 4.312191 2.496299 0.000000 9 C 3.995648 3.495405 2.191469 0.000000 10 H 4.752125 4.127141 2.505228 1.125569 0.000000 11 H 4.760061 4.135113 2.507558 1.125377 1.800823 12 C 3.495405 3.995647 3.527390 1.521725 2.167048 13 H 4.135120 4.760076 4.197797 2.168332 2.886179 14 H 4.127133 4.752109 4.194039 2.167049 2.253491 15 C 4.629447 3.979345 4.287251 4.651886 5.700854 16 C 4.924796 4.575199 4.307417 4.054359 5.106293 17 C 4.575189 4.924802 5.032402 4.300021 5.395696 18 C 3.979334 4.629449 5.458091 5.009838 6.133619 19 O 4.059456 4.059462 5.050194 5.194993 6.293444 20 H 5.663332 5.027301 4.186613 3.961127 4.887751 21 H 5.027289 5.663337 5.602734 4.460086 5.487490 22 O 5.192293 4.001258 4.256664 5.159933 6.105743 23 O 4.001244 5.192291 6.359514 5.778525 6.877532 11 12 13 14 15 11 H 0.000000 12 C 2.168332 0.000000 13 H 2.257431 1.125377 0.000000 14 H 2.886192 1.125569 1.800823 0.000000 15 C 4.313056 5.009845 4.871672 6.133625 0.000000 16 C 3.474588 4.300028 3.888132 5.395707 1.497291 17 C 3.888103 4.054370 3.474620 5.106312 2.303704 18 C 4.871643 4.651897 4.313089 5.700870 2.272693 19 O 5.074222 5.195002 5.074254 6.293453 1.409190 20 H 3.137329 4.460091 4.009522 5.487499 2.267950 21 H 4.009500 3.961139 3.137359 4.887775 3.379199 22 O 4.841107 5.778531 5.785706 6.877534 1.216760 23 O 5.785679 5.159944 4.841137 6.105760 3.403842 16 17 18 19 20 16 C 0.000000 17 C 1.348695 0.000000 18 C 2.303704 1.497291 0.000000 19 O 2.356157 2.356157 1.409190 0.000000 20 H 1.090225 2.216444 3.379199 3.382692 0.000000 21 H 2.216444 1.090225 2.267950 3.382692 2.761213 22 O 2.506883 3.504496 3.403842 2.241690 2.925611 23 O 3.504496 2.506883 1.216760 2.241690 4.564763 21 22 23 21 H 0.000000 22 O 4.564763 0.000000 23 O 2.925611 4.446546 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): 1.1084180 0.5570682 0.4817566 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 436.5708281456 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000541 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.935680193993E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.28D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.11D-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 0.000218648 -0.000000063 0.000081046 2 6 0.000211289 -0.000000064 0.000076200 3 6 0.000211304 0.000000064 0.000076209 4 6 0.000218652 0.000000061 0.000081050 5 1 0.000018147 0.000000024 0.000006660 6 1 0.000017063 0.000000012 0.000005937 7 1 0.000017066 -0.000000013 0.000005939 8 1 0.000018147 -0.000000024 0.000006659 9 6 0.000231304 0.000000022 0.000089943 10 1 0.000019307 0.000000068 0.000008715 11 1 0.000019994 -0.000000058 0.000006945 12 6 0.000231331 -0.000000020 0.000089963 13 1 0.000019999 0.000000059 0.000006946 14 1 0.000019309 -0.000000070 0.000008720 15 6 -0.000173529 0.000001158 -0.000064744 16 6 -0.000260317 -0.000001387 -0.000116192 17 6 -0.000260283 0.000001389 -0.000116169 18 6 -0.000173499 -0.000001161 -0.000064709 19 8 -0.000158689 0.000000001 -0.000043465 20 1 -0.000027491 0.000001531 -0.000010583 21 1 -0.000027486 -0.000001531 -0.000010579 22 8 -0.000195120 0.000002036 -0.000062233 23 8 -0.000195145 -0.000002032 -0.000062259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260317 RMS 0.000099264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 45 Maximum DWI gradient std dev = 0.003435043 at pt 190 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.30518 # OF POINTS ALONG THE PATH = 88 # 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 2.090745 1.409042 0.739597 2 6 0 1.433219 0.724135 1.688177 3 6 0 1.433218 -0.724129 1.688184 4 6 0 2.090739 -1.409045 0.739607 5 1 0 2.099549 2.510276 0.730126 6 1 0 0.876864 1.231284 2.491006 7 1 0 0.876866 -1.231269 2.491020 8 1 0 2.099541 -2.510279 0.730146 9 6 0 2.855211 -0.760867 -0.351979 10 1 0 3.918231 -1.126735 -0.296739 11 1 0 2.445893 -1.128736 -1.333591 12 6 0 2.855225 0.760853 -0.351977 13 1 0 2.445931 1.128731 -1.333597 14 1 0 3.918250 1.126702 -0.296717 15 6 0 -1.799379 -1.136345 -0.474172 16 6 0 -1.008406 -0.674346 -1.658574 17 6 0 -1.008404 0.674346 -1.658574 18 6 0 -1.799376 1.136348 -0.474173 19 8 0 -2.268696 0.000003 0.214497 20 1 0 -0.543041 -1.380625 -2.346467 21 1 0 -0.543037 1.380622 -2.346469 22 8 0 -2.099378 -2.223271 -0.016914 23 8 0 -2.099372 2.223276 -0.016917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342103 0.000000 3 C 2.425402 1.448264 0.000000 4 C 2.818087 2.425402 1.342103 0.000000 5 H 1.101310 2.133578 3.438495 3.919342 0.000000 6 H 2.138350 1.100575 2.185793 3.392968 2.496293 7 H 3.392968 2.185793 1.100575 2.138350 4.312176 8 H 3.919342 3.438495 2.133578 1.101310 5.020555 9 C 2.546459 2.896469 2.487102 1.481928 3.527372 10 H 3.293002 3.679796 3.205823 2.119774 4.194032 11 H 3.296143 3.686424 3.212529 2.121994 4.197772 12 C 1.481928 2.487102 2.896469 2.546459 2.191454 13 H 2.121995 3.212538 3.686439 3.296155 2.507508 14 H 2.119773 3.205814 3.679781 3.292989 2.505265 15 C 4.804716 4.311244 3.910931 4.084194 5.472642 16 C 4.438070 4.372416 4.143041 3.986948 5.050454 17 C 3.986945 4.143036 4.372418 4.438072 4.328499 18 C 4.084194 3.910926 4.311244 4.804714 4.305767 19 O 4.611491 4.049725 4.049726 4.611488 5.064475 20 H 4.923704 4.961247 4.540374 4.057273 5.620304 21 H 4.057268 4.540367 4.961248 4.923707 4.210085 22 O 5.596708 4.906504 4.199288 4.335016 6.371462 23 O 4.335017 4.199282 4.906501 5.596706 4.274504 6 7 8 9 10 6 H 0.000000 7 H 2.462553 0.000000 8 H 4.312176 2.496293 0.000000 9 C 3.995634 3.495393 2.191454 0.000000 10 H 4.752020 4.127037 2.505258 1.125576 0.000000 11 H 4.760157 4.135216 2.507515 1.125359 1.800790 12 C 3.495393 3.995634 3.527372 1.521721 2.167031 13 H 4.135224 4.760174 4.197786 2.168332 2.886151 14 H 4.127029 4.752002 4.194017 2.167031 2.253437 15 C 4.643299 3.995455 4.305770 4.671308 5.720370 16 C 4.940110 4.591682 4.328507 4.079488 5.131375 17 C 4.591670 4.940116 5.050460 4.323720 5.419430 18 C 3.995443 4.643302 5.472643 5.027876 6.151752 19 O 4.073462 4.073469 5.064474 5.210973 6.309434 20 H 5.677971 5.043782 4.210096 3.988760 4.916177 21 H 5.043767 5.677976 5.620311 4.484648 5.512817 22 O 5.204002 4.016445 4.274505 5.176760 6.123096 23 O 4.016430 5.204001 6.371461 5.793555 6.892925 11 12 13 14 15 11 H 0.000000 12 C 2.168333 0.000000 13 H 2.257467 1.125359 0.000000 14 H 2.886165 1.125576 1.800790 0.000000 15 C 4.331396 5.027885 4.887927 6.151760 0.000000 16 C 3.499181 4.323730 3.910133 5.419444 1.497293 17 C 3.910100 4.079499 3.499216 5.131394 2.303703 18 C 4.887894 4.671320 4.331431 5.720387 2.272693 19 O 5.089005 5.210983 5.089040 6.309444 1.409187 20 H 3.165927 4.484655 4.031963 5.512829 2.267939 21 H 4.031936 3.988772 3.165958 4.916202 3.379203 22 O 4.857070 5.793561 5.799086 6.892928 1.216755 23 O 5.799056 5.176773 4.857104 6.123115 3.403841 16 17 18 19 20 16 C 0.000000 17 C 1.348691 0.000000 18 C 2.303703 1.497293 0.000000 19 O 2.356156 2.356156 1.409187 0.000000 20 H 1.090226 2.216453 3.379203 3.382684 0.000000 21 H 2.216453 1.090226 2.267939 3.382684 2.761247 22 O 2.506877 3.504491 3.403841 2.241688 2.925586 23 O 3.504491 2.506877 1.216755 2.241688 4.564764 21 22 23 21 H 0.000000 22 O 4.564764 0.000000 23 O 2.925586 4.446547 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): 1.1079023 0.5526721 0.4785621 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 436.0931121937 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000553 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936290142019E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.10D-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 0.000206759 -0.000000212 0.000073599 2 6 0.000192144 0.000000039 0.000063555 3 6 0.000192159 -0.000000038 0.000063567 4 6 0.000206766 0.000000211 0.000073604 5 1 0.000017188 0.000000011 0.000006050 6 1 0.000015015 -0.000000025 0.000004445 7 1 0.000015019 0.000000026 0.000004448 8 1 0.000017193 -0.000000011 0.000006054 9 6 0.000227222 -0.000000090 0.000088056 10 1 0.000018770 0.000000091 0.000009169 11 1 0.000020252 -0.000000020 0.000006684 12 6 0.000227249 0.000000086 0.000088076 13 1 0.000020266 0.000000026 0.000006685 14 1 0.000018775 -0.000000097 0.000009181 15 6 -0.000164580 0.000001077 -0.000059172 16 6 -0.000245679 -0.000001343 -0.000106610 17 6 -0.000245712 0.000001343 -0.000106631 18 6 -0.000164599 -0.000001073 -0.000059200 19 8 -0.000151716 0.000000000 -0.000039606 20 1 -0.000025877 0.000001487 -0.000009607 21 1 -0.000025881 -0.000001486 -0.000009611 22 8 -0.000185374 0.000002044 -0.000056380 23 8 -0.000185362 -0.000002045 -0.000056359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245712 RMS 0.000093703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 32 Maximum DWI gradient std dev = 0.003519328 at pt 190 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.56400 # OF POINTS ALONG THE PATH = 89 # 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 2.101049 1.409034 0.743196 2 6 0 1.442603 0.724133 1.691137 3 6 0 1.442603 -0.724126 1.691145 4 6 0 2.101044 -1.409037 0.743208 5 1 0 2.109763 2.510264 0.733655 6 1 0 0.885416 1.231280 2.493381 7 1 0 0.885421 -1.231265 2.493397 8 1 0 2.109758 -2.510267 0.733678 9 6 0 2.866721 -0.760865 -0.347530 10 1 0 3.929690 -1.126713 -0.291054 11 1 0 2.458588 -1.128748 -1.329612 12 6 0 2.866738 0.760851 -0.347527 13 1 0 2.458637 1.128746 -1.329617 14 1 0 3.929712 1.126676 -0.291023 15 6 0 -1.807639 -1.136345 -0.477009 16 6 0 -1.020512 -0.674344 -1.663971 17 6 0 -1.020511 0.674344 -1.663973 18 6 0 -1.807637 1.136348 -0.477011 19 8 0 -2.274562 0.000003 0.213281 20 1 0 -0.557581 -1.380640 -2.353490 21 1 0 -0.557579 1.380638 -2.353492 22 8 0 -2.106361 -2.223271 -0.018927 23 8 0 -2.106356 2.223276 -0.018930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342100 0.000000 3 C 2.425392 1.448259 0.000000 4 C 2.818071 2.425392 1.342100 0.000000 5 H 1.101306 2.133574 3.438483 3.919322 0.000000 6 H 2.138342 1.100568 2.185784 3.392954 2.496289 7 H 3.392954 2.185784 1.100568 2.138342 4.312162 8 H 3.919322 3.438483 2.133574 1.101306 5.020531 9 C 2.546449 2.896463 2.487099 1.481923 3.527355 10 H 3.292964 3.679717 3.205743 2.119752 4.194015 11 H 3.296165 3.686505 3.212618 2.122023 4.197756 12 C 1.481923 2.487099 2.896463 2.546449 2.191440 13 H 2.122024 3.212630 3.686524 3.296182 2.507468 14 H 2.119751 3.205731 3.679697 3.292947 2.505293 15 C 4.821380 4.327390 3.928726 4.103790 5.487213 16 C 4.458595 4.390834 4.162477 4.009788 5.068428 17 C 4.009784 4.162471 4.390838 4.458598 4.349464 18 C 4.103790 3.928720 4.327392 4.821380 4.324278 19 O 4.627327 4.065186 4.065188 4.627326 5.078829 20 H 4.943689 4.978937 4.559695 4.081498 5.637759 21 H 4.081494 4.559687 4.978940 4.943694 4.233350 22 O 5.610416 4.920025 4.215083 4.352710 6.383450 23 O 4.352710 4.215076 4.920024 5.610415 4.292366 6 7 8 9 10 6 H 0.000000 7 H 2.462545 0.000000 8 H 4.312162 2.496289 0.000000 9 C 3.995622 3.495382 2.191440 0.000000 10 H 4.751927 4.126945 2.505284 1.125582 0.000000 11 H 4.760239 4.135307 2.507477 1.125342 1.800763 12 C 3.495382 3.995622 3.527355 1.521716 2.167015 13 H 4.135317 4.760262 4.197775 2.168331 2.886123 14 H 4.126934 4.751904 4.193996 2.167015 2.253389 15 C 4.656330 4.010598 4.324283 4.691204 5.740350 16 C 4.954548 4.607218 4.349474 4.105007 5.156941 17 C 4.607203 4.954558 5.068437 4.347806 5.443638 18 C 4.010582 4.656338 5.487217 5.046366 6.170328 19 O 4.086607 4.086618 5.078831 5.227449 6.325866 20 H 5.691794 5.059336 4.233362 4.016696 4.945070 21 H 5.059320 5.691803 5.637769 4.509518 5.538595 22 O 5.215011 4.030708 4.292370 5.194050 6.140880 23 O 4.030689 5.215014 6.383452 5.809008 6.908713 11 12 13 14 15 11 H 0.000000 12 C 2.168332 0.000000 13 H 2.257494 1.125342 0.000000 14 H 2.886141 1.125583 1.800763 0.000000 15 C 4.350596 5.046377 4.904966 6.170337 0.000000 16 C 3.524545 4.347818 3.932862 5.443655 1.497295 17 C 3.932819 4.105023 3.524591 5.156967 2.303703 18 C 4.904923 4.691220 4.350642 5.740371 2.272694 19 O 5.104636 5.227462 5.104681 6.325878 1.409186 20 H 3.195161 4.509527 4.054986 5.538611 2.267929 21 H 4.054949 4.016712 3.195204 4.945105 3.379207 22 O 4.873873 5.809016 5.813186 6.908716 1.216751 23 O 5.813146 5.194066 4.873915 6.140902 3.403839 16 17 18 19 20 16 C 0.000000 17 C 1.348688 0.000000 18 C 2.303703 1.497295 0.000000 19 O 2.356154 2.356154 1.409186 0.000000 20 H 1.090227 2.216461 3.379207 3.382678 0.000000 21 H 2.216461 1.090227 2.267929 3.382678 2.761278 22 O 2.506873 3.504486 3.403839 2.241686 2.925565 23 O 3.504486 2.506873 1.216751 2.241686 4.564765 21 22 23 21 H 0.000000 22 O 4.564765 0.000000 23 O 2.925565 4.446547 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): 1.1074829 0.5483263 0.4753783 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 435.6204021538 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000565 0.000000 0.000170 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936866488810E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.10D-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 0.000195519 -0.000000507 0.000066795 2 6 0.000174547 0.000000239 0.000051896 3 6 0.000174573 -0.000000238 0.000051914 4 6 0.000195532 0.000000506 0.000066810 5 1 0.000016286 -0.000000012 0.000005494 6 1 0.000013207 -0.000000091 0.000003002 7 1 0.000013213 0.000000090 0.000003008 8 1 0.000016291 0.000000011 0.000005497 9 6 0.000222857 -0.000000264 0.000086202 10 1 0.000018115 0.000000133 0.000009547 11 1 0.000020467 0.000000039 0.000006548 12 6 0.000222910 0.000000265 0.000086237 13 1 0.000020485 -0.000000034 0.000006554 14 1 0.000018116 -0.000000141 0.000009562 15 6 -0.000156145 0.000000999 -0.000054069 16 6 -0.000231920 -0.000001296 -0.000097779 17 6 -0.000231908 0.000001300 -0.000097771 18 6 -0.000156141 -0.000001001 -0.000054055 19 8 -0.000145015 0.000000000 -0.000035998 20 1 -0.000024351 0.000001435 -0.000008712 21 1 -0.000024350 -0.000001436 -0.000008710 22 8 -0.000176139 0.000002046 -0.000050980 23 8 -0.000176149 -0.000002043 -0.000050993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231920 RMS 0.000088538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 34 Maximum DWI gradient std dev = 0.003623250 at pt 286 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.82281 # OF POINTS ALONG THE PATH = 90 # 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 2.111353 1.409026 0.746645 2 6 0 1.451600 0.724130 1.693677 3 6 0 1.451602 -0.724123 1.693686 4 6 0 2.111349 -1.409029 0.746657 5 1 0 2.119992 2.510252 0.737047 6 1 0 0.893267 1.231276 2.495116 7 1 0 0.893277 -1.231261 2.495136 8 1 0 2.119990 -2.510255 0.737071 9 6 0 2.878651 -0.760863 -0.342935 10 1 0 3.941543 -1.126694 -0.284820 11 1 0 2.472068 -1.128756 -1.325639 12 6 0 2.878670 0.760849 -0.342930 13 1 0 2.472128 1.128758 -1.325643 14 1 0 3.941570 1.126653 -0.284777 15 6 0 -1.815925 -1.136346 -0.479745 16 6 0 -1.032586 -0.674343 -1.669212 17 6 0 -1.032584 0.674343 -1.669213 18 6 0 -1.815922 1.136349 -0.479747 19 8 0 -2.280492 0.000003 0.212129 20 1 0 -0.572045 -1.380654 -2.360314 21 1 0 -0.572042 1.380652 -2.360316 22 8 0 -2.113379 -2.223270 -0.020846 23 8 0 -2.113374 2.223274 -0.020849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342097 0.000000 3 C 2.425383 1.448254 0.000000 4 C 2.818055 2.425383 1.342097 0.000000 5 H 1.101302 2.133570 3.438472 3.919303 0.000000 6 H 2.138336 1.100562 2.185776 3.392940 2.496286 7 H 3.392940 2.185776 1.100562 2.138336 4.312149 8 H 3.919303 3.438472 2.133570 1.101302 5.020507 9 C 2.546439 2.896458 2.487096 1.481919 3.527339 10 H 3.292931 3.679649 3.205675 2.119733 4.194000 11 H 3.296182 3.686572 3.212694 2.122047 4.197738 12 C 1.481919 2.487096 2.896458 2.546439 2.191427 13 H 2.122048 3.212709 3.686597 3.296203 2.507432 14 H 2.119731 3.205660 3.679623 3.292909 2.505317 15 C 4.838022 4.343024 3.945942 4.123335 5.501790 16 C 4.478966 4.408620 4.181238 4.032432 5.086302 17 C 4.032427 4.181230 4.408626 4.478971 4.370284 18 C 4.123333 3.945935 4.343027 4.838023 4.342766 19 O 4.643206 4.080180 4.080184 4.643206 5.093246 20 H 4.963480 4.996009 4.578329 4.105445 5.655074 21 H 4.105438 4.578320 4.996014 4.963486 4.256372 22 O 5.624142 4.933136 4.230384 4.370397 6.395472 23 O 4.370396 4.230375 4.933137 5.624142 4.310238 6 7 8 9 10 6 H 0.000000 7 H 2.462537 0.000000 8 H 4.312149 2.496286 0.000000 9 C 3.995611 3.495373 2.191427 0.000000 10 H 4.751848 4.126865 2.505306 1.125588 0.000000 11 H 4.760308 4.135385 2.507443 1.125327 1.800740 12 C 3.495373 3.995611 3.527339 1.521712 2.167001 13 H 4.135398 4.760338 4.197763 2.168328 2.886097 14 H 4.126852 4.751817 4.193975 2.167002 2.253347 15 C 4.668528 4.024760 4.342775 4.711554 5.760774 16 C 4.968090 4.621785 4.370298 4.130891 5.182964 17 C 4.621766 4.968105 5.086314 4.372252 5.468292 18 C 4.024739 4.668539 5.501797 5.065288 6.189326 19 O 4.098880 4.098895 5.093251 5.244404 6.342722 20 H 5.704781 5.073941 4.256389 4.044905 4.974398 21 H 5.073921 5.704793 5.655087 4.534666 5.564792 22 O 5.225311 4.044035 4.310245 5.211788 6.159077 23 O 4.044012 5.225317 6.395476 5.824871 6.924882 11 12 13 14 15 11 H 0.000000 12 C 2.168329 0.000000 13 H 2.257514 1.125327 0.000000 14 H 2.886121 1.125588 1.800740 0.000000 15 C 4.370638 5.065302 4.922768 6.189339 0.000000 16 C 3.550652 4.372267 3.956291 5.468315 1.497297 17 C 3.956235 4.130911 3.550711 5.182997 2.303703 18 C 4.922712 4.711573 4.370695 5.760800 2.272695 19 O 5.121099 5.244420 5.121156 6.342737 1.409184 20 H 3.225000 4.534678 4.078564 5.564814 2.267921 21 H 4.078516 4.044925 3.225054 4.974441 3.379212 22 O 4.891500 5.824883 5.827990 6.924886 1.216746 23 O 5.827938 5.211807 4.891552 6.159105 3.403837 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 C 2.303703 1.497297 0.000000 19 O 2.356153 2.356153 1.409184 0.000000 20 H 1.090228 2.216468 3.379212 3.382672 0.000000 21 H 2.216468 1.090228 2.267921 3.382672 2.761306 22 O 2.506871 3.504481 3.403837 2.241683 2.925547 23 O 3.504481 2.506871 1.216746 2.241683 4.564767 21 22 23 21 H 0.000000 22 O 4.564767 0.000000 23 O 2.925547 4.446544 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): 1.1071591 0.5440343 0.4722087 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 435.1531028519 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000576 0.000000 0.000168 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.937411643350E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.19D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.09D-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 0.000184857 -0.000000951 0.000060583 2 6 0.000158470 0.000000539 0.000041189 3 6 0.000158500 -0.000000538 0.000041210 4 6 0.000184879 0.000000949 0.000060607 5 1 0.000015433 -0.000000045 0.000004980 6 1 0.000011629 -0.000000185 0.000001603 7 1 0.000011634 0.000000184 0.000001610 8 1 0.000015439 0.000000045 0.000004985 9 6 0.000218179 -0.000000505 0.000084368 10 1 0.000017337 0.000000197 0.000009850 11 1 0.000020640 0.000000116 0.000006534 12 6 0.000218246 0.000000510 0.000084416 13 1 0.000020664 -0.000000111 0.000006543 14 1 0.000017336 -0.000000207 0.000009870 15 6 -0.000148129 0.000000930 -0.000049316 16 6 -0.000218819 -0.000001247 -0.000089553 17 6 -0.000218831 0.000001248 -0.000089561 18 6 -0.000148139 -0.000000926 -0.000049331 19 8 -0.000138658 0.000000000 -0.000032684 20 1 -0.000022900 0.000001381 -0.000007890 21 1 -0.000022902 -0.000001380 -0.000007891 22 8 -0.000167432 0.000002030 -0.000046066 23 8 -0.000167433 -0.000002032 -0.000046058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218831 RMS 0.000083727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 36 Maximum DWI gradient std dev = 0.003814622 at pt 286 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.08163 # OF POINTS ALONG THE PATH = 91 # 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 2.121646 1.409019 0.749941 2 6 0 1.460210 0.724128 1.695798 3 6 0 1.460213 -0.724121 1.695808 4 6 0 2.121644 -1.409022 0.749954 5 1 0 2.130227 2.510241 0.740297 6 1 0 0.900420 1.231272 2.496215 7 1 0 0.900435 -1.231256 2.496238 8 1 0 2.130230 -2.510244 0.740325 9 6 0 2.890982 -0.760861 -0.338199 10 1 0 3.953771 -1.126680 -0.278049 11 1 0 2.486309 -1.128759 -1.321673 12 6 0 2.891006 0.760847 -0.338190 13 1 0 2.486386 1.128768 -1.321677 14 1 0 3.953804 1.126632 -0.277991 15 6 0 -1.824227 -1.136346 -0.482377 16 6 0 -1.044610 -0.674342 -1.674288 17 6 0 -1.044609 0.674341 -1.674289 18 6 0 -1.824225 1.136350 -0.482378 19 8 0 -2.286485 0.000003 0.211039 20 1 0 -0.586407 -1.380667 -2.366930 21 1 0 -0.586405 1.380665 -2.366933 22 8 0 -2.120428 -2.223268 -0.022671 23 8 0 -2.120423 2.223273 -0.022675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342095 0.000000 3 C 2.425375 1.448249 0.000000 4 C 2.818040 2.425375 1.342095 0.000000 5 H 1.101298 2.133566 3.438462 3.919284 0.000000 6 H 2.138331 1.100557 2.185768 3.392928 2.496284 7 H 3.392928 2.185767 1.100557 2.138331 4.312136 8 H 3.919284 3.438462 2.133566 1.101298 5.020485 9 C 2.546430 2.896454 2.487094 1.481914 3.527324 10 H 3.292903 3.679594 3.205620 2.119717 4.193988 11 H 3.296191 3.686625 3.212755 2.122066 4.197717 12 C 1.481914 2.487094 2.896454 2.546430 2.191414 13 H 2.122069 3.212775 3.686657 3.296220 2.507399 14 H 2.119714 3.205599 3.679561 3.292875 2.505337 15 C 4.854627 4.358134 3.962571 4.142811 5.516361 16 C 4.499162 4.425757 4.199306 4.054858 5.104055 17 C 4.054851 4.199296 4.425765 4.499168 4.390938 18 C 4.142808 3.962561 4.358140 4.854630 4.361216 19 O 4.659116 4.094702 4.094709 4.659118 5.107715 20 H 4.983049 5.012441 4.596254 4.129081 5.672224 21 H 4.129073 4.596243 5.012448 4.983058 4.279125 22 O 5.637874 4.945831 4.245186 4.388065 6.407518 23 O 4.388063 4.245175 4.945834 5.637876 4.328106 6 7 8 9 10 6 H 0.000000 7 H 2.462528 0.000000 8 H 4.312136 2.496284 0.000000 9 C 3.995601 3.495366 2.191414 0.000000 10 H 4.751781 4.126798 2.505322 1.125594 0.000000 11 H 4.760362 4.135450 2.507415 1.125313 1.800722 12 C 3.495366 3.995601 3.527323 1.521708 2.166989 13 H 4.135467 4.760402 4.197750 2.168323 2.886074 14 H 4.126781 4.751741 4.193955 2.166990 2.253312 15 C 4.679885 4.037937 4.361229 4.732333 5.781618 16 C 4.980723 4.635369 4.390957 4.157104 5.209406 17 C 4.635344 4.980743 5.104072 4.397025 5.493357 18 C 4.037910 4.679902 5.516372 5.084621 6.208727 19 O 4.110282 4.110303 5.107724 5.261819 6.359985 20 H 5.716910 5.087576 4.279146 4.073346 5.004113 21 H 5.087551 5.716927 5.672242 4.560057 5.591369 22 O 5.234898 4.056428 4.328118 5.229954 6.177670 23 O 4.056398 5.234909 6.407526 5.841129 6.941414 11 12 13 14 15 11 H 0.000000 12 C 2.168324 0.000000 13 H 2.257526 1.125313 0.000000 14 H 2.886105 1.125594 1.800722 0.000000 15 C 4.391491 5.084639 4.941310 6.208743 0.000000 16 C 3.577460 4.397045 3.980386 5.493387 1.497299 17 C 3.980313 4.157128 3.577536 5.209448 2.303703 18 C 4.941238 4.732356 4.391565 5.781651 2.272696 19 O 5.138372 5.261839 5.138445 6.360004 1.409183 20 H 3.255396 4.560074 4.102666 5.591398 2.267914 21 H 4.102602 4.073372 3.255465 5.004169 3.379216 22 O 4.909926 5.841144 5.843482 6.941420 1.216743 23 O 5.843414 5.229977 4.909993 6.177705 3.403836 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 C 2.303703 1.497299 0.000000 19 O 2.356152 2.356152 1.409183 0.000000 20 H 1.090229 2.216475 3.379216 3.382667 0.000000 21 H 2.216475 1.090229 2.267914 3.382667 2.761331 22 O 2.506869 3.504478 3.403836 2.241680 2.925533 23 O 3.504478 2.506869 1.216743 2.241680 4.564769 21 22 23 21 H 0.000000 22 O 4.564769 0.000000 23 O 2.925533 4.446541 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): 1.1069300 0.5397991 0.4690567 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 434.6915759076 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000587 0.000000 0.000165 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) = -0.937927742460E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.12D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.16D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.08D-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 0.000174736 -0.000001534 0.000054929 2 6 0.000143825 0.000000938 0.000031369 3 6 0.000143867 -0.000000937 0.000031401 4 6 0.000174762 0.000001531 0.000054960 5 1 0.000014624 -0.000000089 0.000004507 6 1 0.000010272 -0.000000306 0.000000247 7 1 0.000010280 0.000000304 0.000000258 8 1 0.000014631 0.000000088 0.000004514 9 6 0.000213155 -0.000000806 0.000082528 10 1 0.000016442 0.000000279 0.000010076 11 1 0.000020766 0.000000210 0.000006633 12 6 0.000213244 0.000000815 0.000082592 13 1 0.000020797 -0.000000204 0.000006648 14 1 0.000016437 -0.000000294 0.000010100 15 6 -0.000140531 0.000000855 -0.000044951 16 6 -0.000206333 -0.000001190 -0.000081901 17 6 -0.000206326 0.000001193 -0.000081895 18 6 -0.000140530 -0.000000856 -0.000044943 19 8 -0.000132653 0.000000001 -0.000029649 20 1 -0.000021513 0.000001320 -0.000007136 21 1 -0.000021513 -0.000001320 -0.000007135 22 8 -0.000159215 0.000002005 -0.000041572 23 8 -0.000159225 -0.000002004 -0.000041581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213244 RMS 0.000079232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 38 Maximum DWI gradient std dev = 0.004312803 at pt 67 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.34044 # OF POINTS ALONG THE PATH = 92 # 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 2.131922 1.409011 0.753083 2 6 0 1.468432 0.724126 1.697501 3 6 0 1.468438 -0.724119 1.697514 4 6 0 2.131922 -1.409014 0.753097 5 1 0 2.140461 2.510230 0.743405 6 1 0 0.906886 1.231267 2.496681 7 1 0 0.906908 -1.231252 2.496710 8 1 0 2.140469 -2.510233 0.743438 9 6 0 2.903697 -0.760860 -0.333327 10 1 0 3.966354 -1.126670 -0.270759 11 1 0 2.501282 -1.128757 -1.317714 12 6 0 2.903727 0.760845 -0.333313 13 1 0 2.501382 1.128774 -1.317717 14 1 0 3.966395 1.126614 -0.270680 15 6 0 -1.832540 -1.136347 -0.484904 16 6 0 -1.056569 -0.674340 -1.679193 17 6 0 -1.056568 0.674340 -1.679194 18 6 0 -1.832538 1.136351 -0.484906 19 8 0 -2.292539 0.000003 0.210010 20 1 0 -0.600644 -1.380678 -2.373327 21 1 0 -0.600643 1.380676 -2.373330 22 8 0 -2.127506 -2.223265 -0.024406 23 8 0 -2.127501 2.223270 -0.024410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342093 0.000000 3 C 2.425367 1.448245 0.000000 4 C 2.818026 2.425367 1.342093 0.000000 5 H 1.101294 2.133563 3.438452 3.919266 0.000000 6 H 2.138327 1.100552 2.185759 3.392917 2.496283 7 H 3.392917 2.185759 1.100552 2.138327 4.312124 8 H 3.919266 3.438452 2.133563 1.101294 5.020463 9 C 2.546421 2.896451 2.487093 1.481910 3.527309 10 H 3.292882 3.679553 3.205577 2.119703 4.193978 11 H 3.296194 3.686662 3.212802 2.122082 4.197693 12 C 1.481910 2.487092 2.896451 2.546421 2.191403 13 H 2.122085 3.212828 3.686706 3.296231 2.507371 14 H 2.119700 3.205550 3.679509 3.292844 2.505353 15 C 4.871183 4.372719 3.978610 4.162205 5.530914 16 C 4.519158 4.442229 4.216667 4.077040 5.121667 17 C 4.077030 4.216654 4.442240 4.519167 4.411402 18 C 4.162199 3.978597 4.372728 4.871188 4.379613 19 O 4.675049 4.108757 4.108767 4.675053 5.122230 20 H 5.002372 5.028212 4.613450 4.152379 5.689186 21 H 4.152369 4.613436 5.028222 5.002382 4.301578 22 O 5.651606 4.958109 4.259491 4.405705 6.419584 23 O 4.405700 4.259477 4.958115 5.651610 4.345962 6 7 8 9 10 6 H 0.000000 7 H 2.462519 0.000000 8 H 4.312124 2.496283 0.000000 9 C 3.995593 3.495360 2.191402 0.000000 10 H 4.751730 4.126745 2.505333 1.125598 0.000000 11 H 4.760401 4.135500 2.507391 1.125302 1.800709 12 C 3.495360 3.995593 3.527309 1.521705 2.166980 13 H 4.135523 4.760453 4.197736 2.168316 2.886051 14 H 4.126722 4.751677 4.193935 2.166981 2.253284 15 C 4.690405 4.050136 4.379634 4.753515 5.802855 16 C 4.992435 4.647962 4.411428 4.183605 5.236224 17 C 4.647929 4.992463 5.121689 4.422087 5.518792 18 C 4.050100 4.690430 5.530930 5.104342 6.228505 19 O 4.120824 4.120854 5.122244 5.279677 6.377638 20 H 5.728165 5.100226 4.301607 4.101973 5.034162 21 H 5.100193 5.728190 5.689210 4.585649 5.618278 22 O 5.243778 4.067897 4.345981 5.248529 6.196639 23 O 4.067858 5.243797 6.419596 5.857765 6.958294 11 12 13 14 15 11 H 0.000000 12 C 2.168318 0.000000 13 H 2.257531 1.125302 0.000000 14 H 2.886093 1.125599 1.800709 0.000000 15 C 4.413122 5.104365 4.960567 6.228526 0.000000 16 C 3.604923 4.422114 4.005109 5.518832 1.497300 17 C 4.005013 4.183636 3.605021 5.236279 2.303704 18 C 4.960472 4.753545 4.413218 5.802897 2.272698 19 O 5.156429 5.279702 5.156524 6.377661 1.409182 20 H 3.286295 4.585673 4.127254 5.618317 2.267908 21 H 4.127168 4.102007 3.286385 5.034234 3.379220 22 O 4.929125 5.857785 5.859643 6.958302 1.216739 23 O 5.859553 5.248558 4.929211 6.196682 3.403834 16 17 18 19 20 16 C 0.000000 17 C 1.348681 0.000000 18 C 2.303704 1.497300 0.000000 19 O 2.356151 2.356151 1.409182 0.000000 20 H 1.090230 2.216481 3.379220 3.382664 0.000000 21 H 2.216481 1.090230 2.267908 3.382664 2.761353 22 O 2.506869 3.504476 3.403834 2.241675 2.925523 23 O 3.504475 2.506869 1.216739 2.241675 4.564772 21 22 23 21 H 0.000000 22 O 4.564772 0.000000 23 O 2.925523 4.446536 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): 1.1067948 0.5356229 0.4659251 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 434.2361321508 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000598 0.000000 0.000163 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.938416670671E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165101 -0.000002242 0.000049780 2 6 0.000130545 0.000001420 0.000022399 3 6 0.000130597 -0.000001418 0.000022437 4 6 0.000165137 0.000002238 0.000049826 5 1 0.000013857 -0.000000142 0.000004072 6 1 0.000009127 -0.000000451 -0.000001064 7 1 0.000009135 0.000000448 -0.000001049 8 1 0.000013867 0.000000141 0.000004081 9 6 0.000207780 -0.000001159 0.000080665 10 1 0.000015439 0.000000376 0.000010227 11 1 0.000020840 0.000000319 0.000006834 12 6 0.000207894 0.000001175 0.000080747 13 1 0.000020882 -0.000000312 0.000006857 14 1 0.000015428 -0.000000396 0.000010258 15 6 -0.000133298 0.000000785 -0.000040897 16 6 -0.000194337 -0.000001128 -0.000074733 17 6 -0.000194346 0.000001129 -0.000074740 18 6 -0.000133304 -0.000000781 -0.000040906 19 8 -0.000127008 0.000000000 -0.000026891 20 1 -0.000020177 0.000001252 -0.000006441 21 1 -0.000020178 -0.000001252 -0.000006442 22 8 -0.000151487 0.000001961 -0.000037512 23 8 -0.000151492 -0.000001963 -0.000037508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207894 RMS 0.000075020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005156010 at pt 102 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.59926 # OF POINTS ALONG THE PATH = 93 # 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 2.142173 1.409004 0.756070 2 6 0 1.476273 0.724124 1.698792 3 6 0 1.476283 -0.724117 1.698807 4 6 0 2.142176 -1.409007 0.756087 5 1 0 2.150686 2.510220 0.746371 6 1 0 0.912679 1.231262 2.496524 7 1 0 0.912712 -1.231247 2.496561 8 1 0 2.150703 -2.510223 0.746410 9 6 0 2.916773 -0.760858 -0.328325 10 1 0 3.979268 -1.126665 -0.262968 11 1 0 2.516956 -1.128750 -1.313762 12 6 0 2.916811 0.760843 -0.328306 13 1 0 2.517086 1.128778 -1.313763 14 1 0 3.979319 1.126597 -0.262861 15 6 0 -1.840859 -1.136348 -0.487326 16 6 0 -1.068442 -0.674339 -1.683917 17 6 0 -1.068441 0.674340 -1.683919 18 6 0 -1.840857 1.136352 -0.487328 19 8 0 -2.298655 0.000003 0.209038 20 1 0 -0.614729 -1.380687 -2.379492 21 1 0 -0.614727 1.380685 -2.379495 22 8 0 -2.134613 -2.223262 -0.026054 23 8 0 -2.134609 2.223267 -0.026057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342092 0.000000 3 C 2.425359 1.448241 0.000000 4 C 2.818011 2.425360 1.342092 0.000000 5 H 1.101291 2.133560 3.438443 3.919248 0.000000 6 H 2.138324 1.100547 2.185752 3.392906 2.496283 7 H 3.392906 2.185752 1.100547 2.138324 4.312113 8 H 3.919248 3.438443 2.133560 1.101291 5.020442 9 C 2.546413 2.896449 2.487092 1.481907 3.527295 10 H 3.292867 3.679525 3.205548 2.119692 4.193972 11 H 3.296189 3.686685 3.212834 2.122093 4.197666 12 C 1.481907 2.487092 2.896449 2.546413 2.191391 13 H 2.122097 3.212869 3.686742 3.296239 2.507345 14 H 2.119688 3.205512 3.679466 3.292816 2.505366 15 C 4.887678 4.386779 3.994064 4.181505 5.545439 16 C 4.538932 4.458026 4.233312 4.098954 5.139115 17 C 4.098941 4.233294 4.458042 4.538945 4.431652 18 C 4.181496 3.994046 4.386793 4.887687 4.397947 19 O 4.691000 4.122354 4.122369 4.691008 5.136784 20 H 5.021417 5.043304 4.629896 4.175306 5.705934 21 H 4.175292 4.629879 5.043319 5.021432 4.323701 22 O 5.665331 4.969977 4.273307 4.423311 6.431662 23 O 4.423303 4.273289 4.969987 5.665338 4.363799 6 7 8 9 10 6 H 0.000000 7 H 2.462509 0.000000 8 H 4.312113 2.496283 0.000000 9 C 3.995587 3.495355 2.191391 0.000000 10 H 4.751693 4.126705 2.505339 1.125602 0.000000 11 H 4.760425 4.135537 2.507372 1.125292 1.800702 12 C 3.495355 3.995586 3.527295 1.521701 2.166972 13 H 4.135567 4.760494 4.197722 2.168308 2.886029 14 H 4.126674 4.751622 4.193915 2.166974 2.253262 15 C 4.700097 4.061372 4.397977 4.775074 5.824457 16 C 5.003224 4.659562 4.431687 4.210350 5.263370 17 C 4.659518 5.003263 5.139146 4.447399 5.544554 18 C 4.061323 4.700134 5.545464 5.124425 6.248634 19 O 4.130528 4.130571 5.136808 5.297958 6.395661 20 H 5.738535 5.111878 4.323740 4.130736 5.064484 21 H 5.111835 5.738569 5.705966 4.611399 5.645465 22 O 5.251965 4.078464 4.363827 5.267494 6.215963 23 O 4.078414 5.251993 6.431682 5.874762 6.975504 11 12 13 14 15 11 H 0.000000 12 C 2.168310 0.000000 13 H 2.257527 1.125292 0.000000 14 H 2.886085 1.125603 1.800702 0.000000 15 C 4.435494 5.124456 4.980510 6.248662 0.000000 16 C 3.632985 4.447434 4.030416 5.544607 1.497301 17 C 4.030288 4.210392 3.633116 5.263442 2.303704 18 C 4.980383 4.775113 4.435619 5.824511 2.272700 19 O 5.175241 5.297991 5.175366 6.395691 1.409182 20 H 3.317635 4.611430 4.152283 5.645518 2.267903 21 H 4.152167 4.130780 3.317755 5.064579 3.379224 22 O 4.949065 5.874788 5.876451 6.975514 1.216736 23 O 5.876330 5.267531 4.949178 6.216018 3.403832 16 17 18 19 20 16 C 0.000000 17 C 1.348679 0.000000 18 C 2.303704 1.497301 0.000000 19 O 2.356150 2.356150 1.409182 0.000000 20 H 1.090232 2.216486 3.379224 3.382661 0.000000 21 H 2.216486 1.090232 2.267903 3.382661 2.761372 22 O 2.506869 3.504474 3.403832 2.241670 2.925517 23 O 3.504474 2.506869 1.216736 2.241670 4.564775 21 22 23 21 H 0.000000 22 O 4.564775 0.000000 23 O 2.925517 4.446529 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): 1.1067526 0.5315076 0.4628164 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 433.7870262187 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000608 0.000000 0.000161 Rot= 1.000000 0.000000 0.000018 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) = -0.938880086802E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.11D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155921 -0.000003060 0.000045099 2 6 0.000118542 0.000001980 0.000014223 3 6 0.000118612 -0.000001977 0.000014276 4 6 0.000155964 0.000003055 0.000045162 5 1 0.000013126 -0.000000203 0.000003671 6 1 0.000008177 -0.000000618 -0.000002327 7 1 0.000008185 0.000000612 -0.000002307 8 1 0.000013137 0.000000202 0.000003682 9 6 0.000202062 -0.000001558 0.000078765 10 1 0.000014340 0.000000487 0.000010304 11 1 0.000020862 0.000000442 0.000007123 12 6 0.000202208 0.000001584 0.000078870 13 1 0.000020920 -0.000000435 0.000007159 14 1 0.000014319 -0.000000515 0.000010346 15 6 -0.000126420 0.000000714 -0.000037162 16 6 -0.000182796 -0.000001059 -0.000068025 17 6 -0.000182793 0.000001062 -0.000068022 18 6 -0.000126424 -0.000000717 -0.000037158 19 8 -0.000121730 0.000000000 -0.000024396 20 1 -0.000018887 0.000001177 -0.000005805 21 1 -0.000018886 -0.000001177 -0.000005804 22 8 -0.000144214 0.000001899 -0.000033832 23 8 -0.000144223 -0.000001896 -0.000033840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202208 RMS 0.000071061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 44 Maximum DWI gradient std dev = 0.006382287 at pt 102 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.85808 # OF POINTS ALONG THE PATH = 94 # 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 2.152394 1.408997 0.758903 2 6 0 1.483742 0.724122 1.699677 3 6 0 1.483758 -0.724115 1.699697 4 6 0 2.152402 -1.409000 0.758924 5 1 0 2.160896 2.510210 0.749194 6 1 0 0.917823 1.231258 2.495758 7 1 0 0.917870 -1.231242 2.495804 8 1 0 2.160925 -2.510213 0.749241 9 6 0 2.930188 -0.760857 -0.323202 10 1 0 3.992487 -1.126665 -0.254700 11 1 0 2.533295 -1.128737 -1.309815 12 6 0 2.930237 0.760842 -0.323175 13 1 0 2.533467 1.128780 -1.309814 14 1 0 3.992554 1.126581 -0.254553 15 6 0 -1.849178 -1.136350 -0.489644 16 6 0 -1.080209 -0.674339 -1.688454 17 6 0 -1.080208 0.674339 -1.688455 18 6 0 -1.849176 1.136353 -0.489646 19 8 0 -2.304839 0.000003 0.208117 20 1 0 -0.628631 -1.380695 -2.385410 21 1 0 -0.628630 1.380693 -2.385414 22 8 0 -2.141752 -2.223258 -0.027618 23 8 0 -2.141749 2.223263 -0.027622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342090 0.000000 3 C 2.425352 1.448237 0.000000 4 C 2.817998 2.425353 1.342090 0.000000 5 H 1.101288 2.133557 3.438434 3.919231 0.000000 6 H 2.138322 1.100543 2.185744 3.392896 2.496284 7 H 3.392895 2.185744 1.100543 2.138322 4.312102 8 H 3.919231 3.438434 2.133557 1.101288 5.020422 9 C 2.546405 2.896447 2.487092 1.481903 3.527282 10 H 3.292858 3.679511 3.205532 2.119684 4.193970 11 H 3.296176 3.686691 3.212850 2.122100 4.197634 12 C 1.481903 2.487092 2.896447 2.546405 2.191380 13 H 2.122105 3.212898 3.686769 3.296243 2.507323 14 H 2.119679 3.205484 3.679432 3.292790 2.505375 15 C 4.904104 4.400323 4.008941 4.200702 5.559929 16 C 4.558461 4.473139 4.249231 4.120577 5.156378 17 C 4.120558 4.249207 4.473161 4.558479 4.451663 18 C 4.200687 4.008917 4.400342 4.904118 4.416207 19 O 4.706969 4.135511 4.135532 4.706981 5.151378 20 H 5.040158 5.057699 4.645577 4.197831 5.722442 21 H 4.197812 4.645554 5.057719 5.040177 4.345460 22 O 5.679048 4.981447 4.286651 4.440881 6.443752 23 O 4.440868 4.286627 4.981462 5.679060 4.381613 6 7 8 9 10 6 H 0.000000 7 H 2.462499 0.000000 8 H 4.312102 2.496284 0.000000 9 C 3.995581 3.495352 2.191380 0.000000 10 H 4.751671 4.126679 2.505339 1.125606 0.000000 11 H 4.760432 4.135559 2.507359 1.125284 1.800698 12 C 3.495352 3.995580 3.527281 1.521698 2.166967 13 H 4.135600 4.760524 4.197710 2.168299 2.886008 14 H 4.126637 4.751576 4.193892 2.166969 2.253246 15 C 4.708979 4.071665 4.416250 4.796982 5.846396 16 C 5.013088 4.670169 4.451712 4.237296 5.290793 17 C 4.670110 5.013141 5.156421 4.472916 5.570593 18 C 4.071600 4.709030 5.559964 5.144845 6.269090 19 O 4.139425 4.139484 5.151412 5.316645 6.414039 20 H 5.748010 5.122525 4.345512 4.159578 5.095017 21 H 5.122468 5.748057 5.722485 4.637255 5.672875 22 O 5.259478 4.088159 4.381653 5.286829 6.235622 23 O 4.088092 5.259520 6.443781 5.892103 6.993027 11 12 13 14 15 11 H 0.000000 12 C 2.168301 0.000000 13 H 2.257517 1.125284 0.000000 14 H 2.886082 1.125607 1.800699 0.000000 15 C 4.458566 5.144886 5.001107 6.269127 0.000000 16 C 3.661592 4.472964 4.056261 5.570664 1.497302 17 C 4.056089 4.237351 3.661766 5.290889 2.303705 18 C 5.000937 4.797032 4.458732 5.846467 2.272703 19 O 5.194777 5.316688 5.194945 6.414078 1.409182 20 H 3.349353 4.637299 4.177707 5.672947 2.267900 21 H 4.177550 4.159637 3.349512 5.095143 3.379229 22 O 4.969716 5.892137 5.893884 6.993042 1.216732 23 O 5.893722 5.286877 4.969864 6.235693 3.403830 16 17 18 19 20 16 C 0.000000 17 C 1.348678 0.000000 18 C 2.303705 1.497302 0.000000 19 O 2.356149 2.356149 1.409182 0.000000 20 H 1.090234 2.216491 3.379229 3.382659 0.000000 21 H 2.216491 1.090234 2.267900 3.382659 2.761388 22 O 2.506871 3.504472 3.403830 2.241664 2.925514 23 O 3.504472 2.506871 1.216732 2.241664 4.564779 21 22 23 21 H 0.000000 22 O 4.564779 0.000000 23 O 2.925514 4.446521 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): 1.1068024 0.5274545 0.4597326 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 433.3444571657 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000618 0.000000 0.000159 Rot= 1.000000 0.000000 0.000021 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) = -0.939319454134E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.09D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.06D-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 0.000147160 -0.000003971 0.000040841 2 6 0.000107728 0.000002604 0.000006797 3 6 0.000107821 -0.000002598 0.000006867 4 6 0.000147216 0.000003963 0.000040930 5 1 0.000012428 -0.000000271 0.000003300 6 1 0.000007406 -0.000000803 -0.000003542 7 1 0.000007416 0.000000793 -0.000003511 8 1 0.000012444 0.000000269 0.000003317 9 6 0.000196016 -0.000001993 0.000076816 10 1 0.000013160 0.000000609 0.000010312 11 1 0.000020829 0.000000575 0.000007486 12 6 0.000196213 0.000002034 0.000076959 13 1 0.000020908 -0.000000568 0.000007543 14 1 0.000013124 -0.000000648 0.000010366 15 6 -0.000119870 0.000000650 -0.000033696 16 6 -0.000171638 -0.000000986 -0.000061717 17 6 -0.000171643 0.000000987 -0.000061720 18 6 -0.000119872 -0.000000646 -0.000033702 19 8 -0.000116808 0.000000000 -0.000022150 20 1 -0.000017635 0.000001095 -0.000005221 21 1 -0.000017635 -0.000001095 -0.000005220 22 8 -0.000137379 0.000001812 -0.000030527 23 8 -0.000137390 -0.000001814 -0.000030527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196213 RMS 0.000067329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 8 Maximum DWI gradient std dev = 0.007993918 at pt 102 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 18.11689 # OF POINTS ALONG THE PATH = 95 # 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 2.162580 1.408990 0.761582 2 6 0 1.490852 0.724120 1.700165 3 6 0 1.490876 -0.724113 1.700190 4 6 0 2.162594 -1.408994 0.761608 5 1 0 2.171085 2.510200 0.751873 6 1 0 0.922341 1.231253 2.494394 7 1 0 0.922409 -1.231237 2.494456 8 1 0 2.171131 -2.510203 0.751934 9 6 0 2.943918 -0.760855 -0.317965 10 1 0 4.005987 -1.126671 -0.245980 11 1 0 2.550261 -1.128718 -1.305873 12 6 0 2.943983 0.760840 -0.317926 13 1 0 2.550492 1.128783 -1.305869 14 1 0 4.006074 1.126564 -0.245777 15 6 0 -1.857494 -1.136351 -0.491858 16 6 0 -1.091849 -0.674338 -1.692793 17 6 0 -1.091849 0.674339 -1.692795 18 6 0 -1.857493 1.136355 -0.491860 19 8 0 -2.311096 0.000003 0.207242 20 1 0 -0.642320 -1.380701 -2.391069 21 1 0 -0.642320 1.380700 -2.391072 22 8 0 -2.148926 -2.223254 -0.029104 23 8 0 -2.148923 2.223259 -0.029108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342089 0.000000 3 C 2.425346 1.448233 0.000000 4 C 2.817984 2.425346 1.342089 0.000000 5 H 1.101285 2.133554 3.438425 3.919215 0.000000 6 H 2.138322 1.100539 2.185737 3.392886 2.496286 7 H 3.392886 2.185737 1.100539 2.138321 4.312091 8 H 3.919215 3.438426 2.133554 1.101285 5.020403 9 C 2.546398 2.896447 2.487093 1.481900 3.527269 10 H 3.292858 3.679513 3.205529 2.119678 4.193973 11 H 3.296154 3.686681 3.212852 2.122102 4.197596 12 C 1.481900 2.487093 2.896446 2.546398 2.191370 13 H 2.122109 3.212916 3.686787 3.296246 2.507303 14 H 2.119672 3.205463 3.679405 3.292765 2.505382 15 C 4.920454 4.413359 4.023256 4.219789 5.574374 16 C 4.577720 4.487560 4.264420 4.141884 5.173433 17 C 4.141858 4.264387 4.487591 4.577747 4.471411 18 C 4.219767 4.023223 4.413388 4.920476 4.434384 19 O 4.722956 4.148249 4.148279 4.722975 5.166009 20 H 5.058563 5.071380 4.660476 4.219919 5.738680 21 H 4.219893 4.660444 5.071409 5.058590 4.366821 22 O 5.692756 4.992531 4.299539 4.458414 6.455850 23 O 4.458395 4.299507 4.992555 5.692774 4.399402 6 7 8 9 10 6 H 0.000000 7 H 2.462489 0.000000 8 H 4.312092 2.496286 0.000000 9 C 3.995576 3.495350 2.191370 0.000000 10 H 4.751665 4.126666 2.505332 1.125609 0.000000 11 H 4.760421 4.135566 2.507352 1.125278 1.800699 12 C 3.495350 3.995575 3.527269 1.521695 2.166963 13 H 4.135623 4.760548 4.197700 2.168287 2.885984 14 H 4.126609 4.751536 4.193867 2.166966 2.253235 15 C 4.717068 4.081045 4.434445 4.819211 5.868643 16 C 5.022029 4.679789 4.471480 4.264393 5.318441 17 C 4.679707 5.022103 5.173494 4.498594 5.596860 18 C 4.080955 4.717141 5.574426 5.165577 6.289845 19 O 4.147548 4.147632 5.166060 5.335721 6.432756 20 H 5.756580 5.132160 4.366893 4.188445 5.125691 21 H 5.132083 5.756646 5.738739 4.663168 5.700447 22 O 5.266340 4.097018 4.399461 5.306516 6.255597 23 O 4.096926 5.266402 6.455893 5.909772 7.010848 11 12 13 14 15 11 H 0.000000 12 C 2.168291 0.000000 13 H 2.257500 1.125277 0.000000 14 H 2.886086 1.125610 1.800700 0.000000 15 C 4.482297 5.165634 5.022329 6.289895 0.000000 16 C 3.690682 4.498659 4.082598 5.596957 1.497303 17 C 4.082362 4.264467 3.690918 5.318570 2.303706 18 C 5.022097 4.819278 4.482522 5.868737 2.272706 19 O 5.215009 5.335778 5.215236 6.432807 1.409183 20 H 3.381378 4.663228 4.203477 5.700547 2.267897 21 H 4.203261 4.188524 3.381594 5.125861 3.379233 22 O 4.991043 5.909819 5.911921 7.010867 1.216729 23 O 5.911701 5.306579 4.991242 6.255692 3.403828 16 17 18 19 20 16 C 0.000000 17 C 1.348677 0.000000 18 C 2.303706 1.497303 0.000000 19 O 2.356148 2.356148 1.409183 0.000000 20 H 1.090236 2.216495 3.379233 3.382658 0.000000 21 H 2.216495 1.090236 2.267897 3.382658 2.761401 22 O 2.506874 3.504472 3.403828 2.241658 2.925514 23 O 3.504472 2.506874 1.216729 2.241658 4.564783 21 22 23 21 H 0.000000 22 O 4.564783 0.000000 23 O 2.925514 4.446513 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): 1.1069435 0.5234642 0.4566753 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 432.9085723771 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000627 0.000000 0.000158 Rot= 1.000000 0.000000 0.000025 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) = -0.939736072527E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.08D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.06D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.05D-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 0.000138795 -0.000004955 0.000036964 2 6 0.000098012 0.000003275 0.000000075 3 6 0.000098138 -0.000003267 0.000000168 4 6 0.000138866 0.000004942 0.000037094 5 1 0.000011762 -0.000000344 0.000002958 6 1 0.000006799 -0.000001001 -0.000004705 7 1 0.000006810 0.000000987 -0.000004659 8 1 0.000011783 0.000000342 0.000002981 9 6 0.000189681 -0.000002455 0.000074818 10 1 0.000011917 0.000000738 0.000010253 11 1 0.000020740 0.000000716 0.000007908 12 6 0.000189940 0.000002522 0.000075011 13 1 0.000020851 -0.000000711 0.000007997 14 1 0.000011853 -0.000000794 0.000010326 15 6 -0.000113620 0.000000579 -0.000030501 16 6 -0.000160846 -0.000000904 -0.000055791 17 6 -0.000160849 0.000000907 -0.000055792 18 6 -0.000113629 -0.000000582 -0.000030500 19 8 -0.000112233 0.000000001 -0.000020133 20 1 -0.000016419 0.000001006 -0.000004685 21 1 -0.000016420 -0.000001006 -0.000004685 22 8 -0.000130961 0.000001712 -0.000027546 23 8 -0.000130971 -0.000001708 -0.000027554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189940 RMS 0.000063802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 7 Maximum DWI gradient std dev = 0.009981700 at pt 102 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 18.37571 # OF POINTS ALONG THE PATH = 96 # 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 2.172727 1.408984 0.764108 2 6 0 1.497615 0.724119 1.700263 3 6 0 1.497650 -0.724111 1.700296 4 6 0 2.172750 -1.408987 0.764141 5 1 0 2.181246 2.510191 0.754409 6 1 0 0.926262 1.231248 2.492447 7 1 0 0.926359 -1.231231 2.492530 8 1 0 2.181318 -2.510194 0.754488 9 6 0 2.957939 -0.760854 -0.312623 10 1 0 4.019742 -1.126685 -0.236835 11 1 0 2.567814 -1.128690 -1.301935 12 6 0 2.958027 0.760838 -0.312567 13 1 0 2.568131 1.128787 -1.301926 14 1 0 4.019858 1.126546 -0.236552 15 6 0 -1.865805 -1.136353 -0.493968 16 6 0 -1.103342 -0.674338 -1.696926 17 6 0 -1.103342 0.674338 -1.696928 18 6 0 -1.865804 1.136357 -0.493970 19 8 0 -2.317433 0.000003 0.206407 20 1 0 -0.655766 -1.380707 -2.396453 21 1 0 -0.655766 1.380705 -2.396457 22 8 0 -2.156141 -2.223249 -0.030517 23 8 0 -2.156138 2.223254 -0.030521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342089 0.000000 3 C 2.425339 1.448230 0.000000 4 C 2.817971 2.425340 1.342088 0.000000 5 H 1.101282 2.133552 3.438418 3.919199 0.000000 6 H 2.138322 1.100536 2.185730 3.392877 2.496289 7 H 3.392877 2.185730 1.100536 2.138321 4.312082 8 H 3.919199 3.438418 2.133552 1.101282 5.020384 9 C 2.546391 2.896446 2.487094 1.481897 3.527257 10 H 3.292866 3.679530 3.205540 2.119676 4.193983 11 H 3.296122 3.686654 3.212838 2.122101 4.197552 12 C 1.481897 2.487094 2.896445 2.546391 2.191360 13 H 2.122110 3.212927 3.686801 3.296250 2.507283 14 H 2.119666 3.205449 3.679381 3.292737 2.505388 15 C 4.936723 4.425901 4.037025 4.238761 5.588770 16 C 4.596688 4.501283 4.278873 4.162853 5.190258 17 C 4.162815 4.278827 4.501328 4.596726 4.490871 18 C 4.238728 4.036978 4.425943 4.936754 4.452470 19 O 4.738965 4.160594 4.160638 4.738994 5.180682 20 H 5.076602 5.084331 4.674577 4.241539 5.754620 21 H 4.241502 4.674534 5.084372 5.076639 4.387747 22 O 5.706456 5.003250 4.311997 4.475913 6.467958 23 O 4.475884 4.311952 5.003285 5.706482 4.417165 6 7 8 9 10 6 H 0.000000 7 H 2.462479 0.000000 8 H 4.312082 2.496289 0.000000 9 C 3.995573 3.495348 2.191360 0.000000 10 H 4.751678 4.126667 2.505319 1.125611 0.000000 11 H 4.760392 4.135560 2.507351 1.125273 1.800704 12 C 3.495348 3.995572 3.527257 1.521692 2.166960 13 H 4.135638 4.760568 4.197696 2.168275 2.885957 14 H 4.126588 4.751498 4.193837 2.166965 2.253231 15 C 4.724388 4.089542 4.452559 4.841735 5.891169 16 C 5.030049 4.688429 4.490968 4.291595 5.346257 17 C 4.688315 5.030154 5.190345 4.524387 5.623303 18 C 4.089416 4.724493 5.588844 5.186598 6.310874 19 O 4.154936 4.155055 5.180757 5.355170 6.451796 20 H 5.764239 5.140780 4.387849 4.217277 5.156437 21 H 5.140674 5.764332 5.754702 4.689084 5.728119 22 O 5.272580 4.105079 4.417252 5.326537 6.275870 23 O 4.104952 5.272670 6.468021 5.927754 7.028951 11 12 13 14 15 11 H 0.000000 12 C 2.168279 0.000000 13 H 2.257478 1.125272 0.000000 14 H 2.886098 1.125613 1.800705 0.000000 15 C 4.506644 5.186675 5.044149 6.310943 0.000000 16 C 3.720193 4.524478 4.109379 5.623437 1.497303 17 C 4.109053 4.291696 3.720519 5.346435 2.303707 18 C 5.043829 4.841825 4.506953 5.891297 2.272710 19 O 5.235903 5.355249 5.236216 6.451865 1.409183 20 H 3.413641 4.689168 4.229546 5.728258 2.267896 21 H 4.229245 4.217385 3.413938 5.156670 3.379237 22 O 5.013014 5.927820 5.930545 7.028978 1.216727 23 O 5.930240 5.326622 5.013287 6.275997 3.403827 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303707 1.497303 0.000000 19 O 2.356147 2.356147 1.409183 0.000000 20 H 1.090238 2.216499 3.379237 3.382658 0.000000 21 H 2.216499 1.090238 2.267896 3.382658 2.761412 22 O 2.506877 3.504472 3.403826 2.241650 2.925518 23 O 3.504472 2.506877 1.216727 2.241650 4.564787 21 22 23 21 H 0.000000 22 O 4.564787 0.000000 23 O 2.925518 4.446503 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): 1.1071752 0.5195371 0.4536457 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 432.4794749340 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: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_IRC_AM1.chk" B after Tr= 0.000637 0.000000 0.000156 Rot= 1.000000 0.000000 0.000028 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) = -0.940131110135E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.04D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.05D-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 0.000130805 -0.000005997 0.000033432 2 6 0.000089303 0.000003988 -0.000005997 3 6 0.000089477 -0.000003975 -0.000005865 4 6 0.000130897 0.000005979 0.000033621 5 1 0.000011125 -0.000000422 0.000002641 6 1 0.000006339 -0.000001213 -0.000005813 7 1 0.000006351 0.000001189 -0.000005746 8 1 0.000011153 0.000000418 0.000002673 9 6 0.000183088 -0.000002931 0.000072767 10 1 0.000010627 0.000000870 0.000010132 11 1 0.000020593 0.000000864 0.000008373 12 6 0.000183445 0.000003038 0.000073034 13 1 0.000020751 -0.000000861 0.000008515 14 1 0.000010520 -0.000000951 0.000010230 15 6 -0.000107666 0.000000517 -0.000027537 16 6 -0.000150398 -0.000000821 -0.000050218 17 6 -0.000150404 0.000000822 -0.000050221 18 6 -0.000107670 -0.000000513 -0.000027545 19 8 -0.000107984 0.000000000 -0.000018326 20 1 -0.000015239 0.000000911 -0.000004195 21 1 -0.000015239 -0.000000911 -0.000004194 22 8 -0.000124929 0.000001588 -0.000024878 23 8 -0.000124946 -0.000001589 -0.000024882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183445 RMS 0.000060464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 8 Maximum DWI gradient std dev = 0.012330544 at pt 102 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 18.63453 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001486 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 -0.04251 -18.63453 2 -0.04247 -18.37571 3 -0.04243 -18.11689 4 -0.04238 -17.85808 5 -0.04234 -17.59926 6 -0.04229 -17.34044 7 -0.04224 -17.08163 8 -0.04218 -16.82281 9 -0.04212 -16.56400 10 -0.04206 -16.30518 11 -0.04200 -16.04637 12 -0.04193 -15.78755 13 -0.04186 -15.52874 14 -0.04178 -15.26992 15 -0.04170 -15.01110 16 -0.04161 -14.75227 17 -0.04152 -14.49345 18 -0.04142 -14.23462 19 -0.04131 -13.97580 20 -0.04120 -13.71697 21 -0.04107 -13.45814 22 -0.04095 -13.19930 23 -0.04081 -12.94047 24 -0.04066 -12.68164 25 -0.04050 -12.42281 26 -0.04034 -12.16397 27 -0.04016 -11.90514 28 -0.03997 -11.64630 29 -0.03977 -11.38747 30 -0.03956 -11.12863 31 -0.03933 -10.86980 32 -0.03910 -10.61097 33 -0.03885 -10.35213 34 -0.03858 -10.09330 35 -0.03831 -9.83446 36 -0.03801 -9.57563 37 -0.03771 -9.31680 38 -0.03739 -9.05797 39 -0.03705 -8.79914 40 -0.03670 -8.54031 41 -0.03633 -8.28148 42 -0.03594 -8.02265 43 -0.03554 -7.76382 44 -0.03512 -7.50500 45 -0.03468 -7.24618 46 -0.03422 -6.98736 47 -0.03374 -6.72854 48 -0.03324 -6.46972 49 -0.03271 -6.21090 50 -0.03216 -5.95209 51 -0.03158 -5.69328 52 -0.03096 -5.43447 53 -0.03032 -5.17566 54 -0.02963 -4.91685 55 -0.02890 -4.65804 56 -0.02811 -4.39924 57 -0.02727 -4.14043 58 -0.02636 -3.88162 59 -0.02537 -3.62282 60 -0.02428 -3.36401 61 -0.02309 -3.10521 62 -0.02177 -2.84640 63 -0.02030 -2.58759 64 -0.01866 -2.32878 65 -0.01684 -2.06998 66 -0.01482 -1.81120 67 -0.01259 -1.55243 68 -0.01017 -1.29369 69 -0.00760 -1.03497 70 -0.00500 -0.77625 71 -0.00258 -0.51753 72 -0.00074 -0.25881 73 0.00000 0.00000 74 -0.00088 0.25886 75 -0.00359 0.51764 76 -0.00797 0.77643 77 -0.01365 1.03521 78 -0.02032 1.29400 79 -0.02773 1.55279 80 -0.03572 1.81159 81 -0.04416 2.07039 82 -0.05290 2.32920 83 -0.06178 2.58802 84 -0.07060 2.84683 85 -0.07911 3.10565 86 -0.08699 3.36445 87 -0.09389 3.62321 88 -0.09945 3.88183 89 -0.10337 4.13991 90 -0.10566 4.39584 91 -0.10678 4.64818 92 -0.10738 4.90157 93 -0.10779 5.15844 94 -0.10811 5.41665 95 -0.10835 5.67537 96 -0.10852 5.93417 97 -0.10863 6.19292 98 -0.10867 6.45057 -------------------------------------------------------------------------- Total number of points: 97 Total number of gradient calculations: 98 Total number of Hessian calculations: 98 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 2.172727 1.408984 0.764108 2 6 0 1.497615 0.724119 1.700263 3 6 0 1.497650 -0.724111 1.700296 4 6 0 2.172750 -1.408987 0.764141 5 1 0 2.181246 2.510191 0.754409 6 1 0 0.926262 1.231248 2.492447 7 1 0 0.926359 -1.231231 2.492530 8 1 0 2.181318 -2.510194 0.754488 9 6 0 2.957939 -0.760854 -0.312623 10 1 0 4.019742 -1.126685 -0.236835 11 1 0 2.567814 -1.128690 -1.301935 12 6 0 2.958027 0.760838 -0.312567 13 1 0 2.568131 1.128787 -1.301926 14 1 0 4.019858 1.126546 -0.236552 15 6 0 -1.865805 -1.136353 -0.493968 16 6 0 -1.103342 -0.674338 -1.696926 17 6 0 -1.103342 0.674338 -1.696928 18 6 0 -1.865804 1.136357 -0.493970 19 8 0 -2.317433 0.000003 0.206407 20 1 0 -0.655766 -1.380707 -2.396453 21 1 0 -0.655766 1.380705 -2.396457 22 8 0 -2.156141 -2.223249 -0.030517 23 8 0 -2.156138 2.223254 -0.030521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342089 0.000000 3 C 2.425339 1.448230 0.000000 4 C 2.817971 2.425340 1.342088 0.000000 5 H 1.101282 2.133552 3.438418 3.919199 0.000000 6 H 2.138322 1.100536 2.185730 3.392877 2.496289 7 H 3.392877 2.185730 1.100536 2.138321 4.312082 8 H 3.919199 3.438418 2.133552 1.101282 5.020384 9 C 2.546391 2.896446 2.487094 1.481897 3.527257 10 H 3.292866 3.679530 3.205540 2.119676 4.193983 11 H 3.296122 3.686654 3.212838 2.122101 4.197552 12 C 1.481897 2.487094 2.896445 2.546391 2.191360 13 H 2.122110 3.212927 3.686801 3.296250 2.507283 14 H 2.119666 3.205449 3.679381 3.292737 2.505388 15 C 4.936723 4.425901 4.037025 4.238761 5.588770 16 C 4.596688 4.501283 4.278873 4.162853 5.190258 17 C 4.162815 4.278827 4.501328 4.596726 4.490871 18 C 4.238728 4.036978 4.425943 4.936754 4.452470 19 O 4.738965 4.160594 4.160638 4.738994 5.180682 20 H 5.076602 5.084331 4.674577 4.241539 5.754620 21 H 4.241502 4.674534 5.084372 5.076639 4.387747 22 O 5.706456 5.003250 4.311997 4.475913 6.467958 23 O 4.475884 4.311952 5.003285 5.706482 4.417165 6 7 8 9 10 6 H 0.000000 7 H 2.462479 0.000000 8 H 4.312082 2.496289 0.000000 9 C 3.995573 3.495348 2.191360 0.000000 10 H 4.751678 4.126667 2.505319 1.125611 0.000000 11 H 4.760392 4.135560 2.507351 1.125273 1.800704 12 C 3.495348 3.995572 3.527257 1.521692 2.166960 13 H 4.135638 4.760568 4.197696 2.168275 2.885957 14 H 4.126588 4.751498 4.193837 2.166965 2.253231 15 C 4.724388 4.089542 4.452559 4.841735 5.891169 16 C 5.030049 4.688429 4.490968 4.291595 5.346257 17 C 4.688315 5.030154 5.190345 4.524387 5.623303 18 C 4.089416 4.724493 5.588844 5.186598 6.310874 19 O 4.154936 4.155055 5.180757 5.355170 6.451796 20 H 5.764239 5.140780 4.387849 4.217277 5.156437 21 H 5.140674 5.764332 5.754702 4.689084 5.728119 22 O 5.272580 4.105079 4.417252 5.326537 6.275870 23 O 4.104952 5.272670 6.468021 5.927754 7.028951 11 12 13 14 15 11 H 0.000000 12 C 2.168279 0.000000 13 H 2.257478 1.125272 0.000000 14 H 2.886098 1.125613 1.800705 0.000000 15 C 4.506644 5.186675 5.044149 6.310943 0.000000 16 C 3.720193 4.524478 4.109379 5.623437 1.497303 17 C 4.109053 4.291696 3.720519 5.346435 2.303707 18 C 5.043829 4.841825 4.506953 5.891297 2.272710 19 O 5.235903 5.355249 5.236216 6.451865 1.409183 20 H 3.413641 4.689168 4.229546 5.728258 2.267896 21 H 4.229245 4.217385 3.413938 5.156670 3.379237 22 O 5.013014 5.927820 5.930545 7.028978 1.216727 23 O 5.930240 5.326622 5.013287 6.275997 3.403827 16 17 18 19 20 16 C 0.000000 17 C 1.348676 0.000000 18 C 2.303707 1.497303 0.000000 19 O 2.356147 2.356147 1.409183 0.000000 20 H 1.090238 2.216499 3.379237 3.382658 0.000000 21 H 2.216499 1.090238 2.267896 3.382658 2.761412 22 O 2.506877 3.504472 3.403826 2.241650 2.925518 23 O 3.504472 2.506877 1.216727 2.241650 4.564787 21 22 23 21 H 0.000000 22 O 4.564787 0.000000 23 O 2.925518 4.446503 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): 1.1071752 0.5195371 0.4536457 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55738 -1.46036 -1.42522 -1.39063 -1.27743 Alpha occ. eigenvalues -- -1.16637 -1.16562 -0.98707 -0.88621 -0.84714 Alpha occ. eigenvalues -- -0.83778 -0.83753 -0.69078 -0.65199 -0.65030 Alpha occ. eigenvalues -- -0.64384 -0.61378 -0.60942 -0.58373 -0.57033 Alpha occ. eigenvalues -- -0.56552 -0.56028 -0.55770 -0.51893 -0.49741 Alpha occ. eigenvalues -- -0.47304 -0.46661 -0.44836 -0.43970 -0.43750 Alpha occ. eigenvalues -- -0.43688 -0.42699 -0.42554 -0.32799 Alpha virt. eigenvalues -- -0.05517 0.00990 0.03890 0.03921 0.04840 Alpha virt. eigenvalues -- 0.06701 0.07652 0.08527 0.12319 0.12917 Alpha virt. eigenvalues -- 0.13398 0.13510 0.13712 0.13714 0.15105 Alpha virt. eigenvalues -- 0.15618 0.15639 0.16596 0.16898 0.17223 Alpha virt. eigenvalues -- 0.18068 0.18547 0.18679 0.20785 0.20879 Alpha virt. eigenvalues -- 0.21169 0.21417 0.21999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162526 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138390 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138389 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162526 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874419 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864722 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.864723 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874419 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.128070 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909806 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.922032 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128072 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.922029 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909805 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684090 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150919 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150918 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684090 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.251912 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.810985 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810985 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228087 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.228088 Mulliken charges: 1 1 C -0.162526 2 C -0.138390 3 C -0.138389 4 C -0.162526 5 H 0.125581 6 H 0.135278 7 H 0.135277 8 H 0.125581 9 C -0.128070 10 H 0.090194 11 H 0.077968 12 C -0.128072 13 H 0.077971 14 H 0.090195 15 C 0.315910 16 C -0.150919 17 C -0.150918 18 C 0.315910 19 O -0.251912 20 H 0.189015 21 H 0.189015 22 O -0.228087 23 O -0.228088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036945 2 C -0.003112 3 C -0.003111 4 C -0.036944 9 C 0.040092 12 C 0.040095 15 C 0.315910 16 C 0.038096 17 C 0.038097 18 C 0.315910 19 O -0.251912 22 O -0.228087 23 O -0.228088 APT charges: 1 1 C -0.162526 2 C -0.138390 3 C -0.138389 4 C -0.162526 5 H 0.125581 6 H 0.135278 7 H 0.135277 8 H 0.125581 9 C -0.128070 10 H 0.090194 11 H 0.077968 12 C -0.128072 13 H 0.077971 14 H 0.090195 15 C 0.315910 16 C -0.150919 17 C -0.150918 18 C 0.315910 19 O -0.251912 20 H 0.189015 21 H 0.189015 22 O -0.228087 23 O -0.228088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036945 2 C -0.003112 3 C -0.003111 4 C -0.036944 9 C 0.040092 12 C 0.040095 15 C 0.315910 16 C 0.038096 17 C 0.038097 18 C 0.315910 19 O -0.251912 22 O -0.228087 23 O -0.228088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7395 Y= 0.0000 Z= -3.9803 Tot= 4.8319 N-N= 4.324794749340D+02 E-N=-7.678593699304D+02 KE=-4.641686902230D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.318 0.000 113.862 -25.781 0.000 59.249 This type of calculation cannot be archived. FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 15:11:42 2015.