Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7792. 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 16-Oct-2015 ****************************************** %chk=L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=120,recorrect=never,calcall) am1 geom=connectivity ge nchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=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=2,135=40,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=120,44=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=2,135=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=120,44=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.30346 1.35726 0.29694 C 1.30348 -1.35726 0.29693 C 0.8461 -0.69863 1.43605 C 0.8461 0.69861 1.43606 H 1.15338 2.44428 0.1917 H 1.1534 -2.44428 0.19167 H 0.34901 -1.25441 2.24562 H 0.34901 1.25437 2.24564 C -0.27732 0.70425 -1.02617 H 0.14223 1.34894 -1.8026 C -0.27732 -0.70424 -1.02618 H 0.14222 -1.34894 -1.80261 C -1.46698 1.13962 -0.24326 C -1.46698 -1.13962 -0.24326 O -1.94949 -2.21957 0.05786 O -1.94948 2.21957 0.05786 O -2.1549 0. 0.21849 C 2.40173 0.76149 -0.51581 H 3.37631 1.12958 -0.0882 H 2.35253 1.14437 -1.56977 C 2.40173 -0.76148 -0.51582 H 3.37632 -1.12956 -0.08821 H 2.35255 -1.14435 -1.56978 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 = 120 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 1.303463 1.357257 0.296937 2 6 0 1.303476 -1.357262 0.296925 3 6 0 0.846104 -0.698631 1.436052 4 6 0 0.846101 0.698611 1.436059 5 1 0 1.153377 2.444276 0.191703 6 1 0 1.153397 -2.444280 0.191673 7 1 0 0.349006 -1.254405 2.245619 8 1 0 0.349008 1.254374 2.245636 9 6 0 -0.277316 0.704245 -1.026172 10 1 0 0.142227 1.348939 -1.802604 11 6 0 -0.277319 -0.704244 -1.026176 12 1 0 0.142221 -1.348940 -1.802610 13 6 0 -1.466980 1.139617 -0.243258 14 6 0 -1.466982 -1.139615 -0.243261 15 8 0 -1.949487 -2.219570 0.057861 16 8 0 -1.949484 2.219572 0.057863 17 8 0 -2.154903 0.000001 0.218490 18 6 0 2.401728 0.761491 -0.515813 19 1 0 3.376306 1.129576 -0.088203 20 1 0 2.352531 1.144369 -1.569773 21 6 0 2.401733 -0.761475 -0.515819 22 1 0 3.376315 -1.129555 -0.088212 23 1 0 2.352548 -1.144345 -1.569783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714519 0.000000 3 C 2.394459 1.393052 0.000000 4 C 1.393052 2.394459 1.397242 0.000000 5 H 1.102366 3.805955 3.394214 2.165684 0.000000 6 H 3.805954 1.102366 2.165687 3.394214 4.888556 7 H 3.395457 2.172326 1.100632 2.171811 4.306486 8 H 2.172325 3.395457 2.171810 1.100631 2.506295 9 C 2.162384 2.915356 3.048390 2.706414 2.560822 10 H 2.399294 3.616635 3.895751 3.377470 2.489869 11 C 2.915354 2.162393 2.706414 3.048389 3.666510 12 H 3.616640 2.399298 3.377467 3.895753 4.403204 13 C 2.830995 3.768505 3.398470 2.892220 2.959324 14 C 3.768494 2.831008 2.892218 3.398462 4.460914 15 O 4.840716 3.373795 3.468140 4.269722 5.603315 16 O 3.373782 4.840727 4.269734 3.468147 3.113864 17 O 3.715992 3.716006 3.313093 3.313088 4.113382 18 C 1.490532 2.521074 2.891660 2.496745 2.211498 19 H 2.120578 3.260262 3.473847 2.985137 2.597729 20 H 2.151853 3.292907 3.834182 3.391616 2.496102 21 C 2.521070 1.490531 2.496744 2.891655 3.512239 22 H 3.260259 2.120576 2.985137 3.473842 4.218065 23 H 3.292907 2.151856 3.391619 3.834183 4.173613 6 7 8 9 10 6 H 0.000000 7 H 2.506300 0.000000 8 H 4.306489 2.508779 0.000000 9 C 3.666510 3.864351 3.376337 0.000000 10 H 4.403194 4.817496 4.054621 1.092929 0.000000 11 C 2.560826 3.376330 3.864353 1.408489 2.234820 12 H 2.489862 4.054609 4.817499 2.234823 2.697879 13 C 4.460926 3.901750 3.083111 1.489229 2.250538 14 C 2.959342 3.083101 3.901745 2.329823 3.348732 15 O 3.113887 3.316760 4.705074 3.538358 4.535510 16 O 5.603329 4.705088 3.316779 2.503496 2.931654 17 O 4.113402 3.457217 3.457216 2.360186 3.343839 18 C 3.512241 3.987858 3.475945 2.727823 2.665759 19 H 4.218068 4.504957 3.824515 3.796004 3.666955 20 H 4.173609 4.932083 4.310864 2.721269 2.231928 21 C 2.211497 3.475947 3.987852 3.096143 3.348885 22 H 2.597730 3.824520 4.504947 4.194235 4.420565 23 H 2.496101 4.310868 4.932083 3.260212 3.340088 11 12 13 14 15 11 C 0.000000 12 H 1.092930 0.000000 13 C 2.329823 3.348734 0.000000 14 C 1.489229 2.250538 2.279232 0.000000 15 O 2.503497 2.931653 3.406996 1.220569 0.000000 16 O 3.538358 4.535512 1.220568 3.406996 4.439142 17 O 2.360186 3.343840 1.408962 1.408962 2.234836 18 C 3.096150 3.348901 3.896687 4.319190 5.305554 19 H 4.194242 4.420581 4.845778 5.350767 6.293027 20 H 3.260211 3.340101 4.043307 4.643802 5.698477 21 C 2.727831 2.665772 4.319187 3.896695 4.624745 22 H 3.796012 3.666968 5.350765 4.845789 5.438165 23 H 2.721286 2.231953 4.643807 4.043327 4.723647 16 17 18 19 20 16 O 0.000000 17 O 2.234836 0.000000 18 C 4.624732 4.677815 0.000000 19 H 5.438149 5.653696 1.126117 0.000000 20 H 4.723621 4.982411 1.122429 1.800940 0.000000 21 C 5.305548 4.677819 1.522966 2.169959 2.178413 22 H 6.293022 5.653701 2.169958 2.259131 2.900670 23 H 5.698478 4.982425 2.178413 2.900668 2.288714 21 22 23 21 C 0.000000 22 H 1.126118 0.000000 23 H 1.122430 1.800936 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): 1.2577994 0.8580960 0.6509525 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6220541403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.515048024577E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150354 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 0.861276 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826732 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206895 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.678884 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265266 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265265 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258665 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900622 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909897 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140039 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909897 Mulliken charges: 1 1 C -0.083421 2 C -0.083419 3 C -0.150354 4 C -0.150354 5 H 0.138724 6 H 0.138724 7 H 0.152715 8 H 0.152715 9 C -0.206892 10 H 0.173268 11 C -0.206895 12 H 0.173268 13 C 0.321116 14 C 0.321116 15 O -0.265266 16 O -0.265265 17 O -0.258665 18 C -0.140038 19 H 0.099378 20 H 0.090103 21 C -0.140039 22 H 0.099378 23 H 0.090103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055303 2 C 0.055306 3 C 0.002361 4 C 0.002361 9 C -0.033625 11 C -0.033627 13 C 0.321116 14 C 0.321116 15 O -0.265266 16 O -0.265265 17 O -0.258665 18 C 0.049443 21 C 0.049442 APT charges: 1 1 C -0.083421 2 C -0.083419 3 C -0.150354 4 C -0.150354 5 H 0.138724 6 H 0.138724 7 H 0.152715 8 H 0.152715 9 C -0.206892 10 H 0.173268 11 C -0.206895 12 H 0.173268 13 C 0.321116 14 C 0.321116 15 O -0.265266 16 O -0.265265 17 O -0.258665 18 C -0.140038 19 H 0.099378 20 H 0.090103 21 C -0.140039 22 H 0.099378 23 H 0.090103 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055303 2 C 0.055306 3 C 0.002361 4 C 0.002361 9 C -0.033625 11 C -0.033627 13 C 0.321116 14 C 0.321116 15 O -0.265266 16 O -0.265265 17 O -0.258665 18 C 0.049443 21 C 0.049442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686220541403D+02 E-N=-8.394475219788D+02 KE=-4.711705702791D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001069 0.000000242 -0.000000580 2 6 -0.000000161 0.000000665 -0.000000784 3 6 -0.000000241 -0.000000133 -0.000000299 4 6 -0.000000456 -0.000000486 0.000000428 5 1 -0.000000119 -0.000000026 -0.000000185 6 1 -0.000000089 0.000000025 0.000000147 7 1 0.000000280 0.000000094 -0.000000009 8 1 -0.000000201 0.000000062 0.000000086 9 6 -0.000000263 0.000000022 0.000000022 10 1 0.000000375 0.000000385 -0.000000068 11 6 0.000000481 -0.000000772 -0.000000271 12 1 0.000000218 0.000000532 0.000000723 13 6 -0.000000602 -0.000000291 0.000000243 14 6 -0.000001096 -0.000000943 0.000000832 15 8 0.000000551 0.000001278 -0.000000311 16 8 0.000000087 -0.000000213 0.000000108 17 8 0.000000573 0.000000052 -0.000000414 18 6 -0.000000925 -0.000000453 0.000000511 19 1 -0.000000080 -0.000000118 -0.000000049 20 1 0.000000245 0.000000256 -0.000000246 21 6 0.000001093 -0.000000230 -0.000000076 22 1 -0.000000193 0.000000193 0.000000158 23 1 -0.000000545 -0.000000140 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000464 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 1.372881 1.353309 0.272233 2 6 0 1.372894 -1.353314 0.272221 3 6 0 0.927008 -0.693871 1.427732 4 6 0 0.927005 0.693851 1.427739 5 1 0 1.232162 2.443014 0.178841 6 1 0 1.232182 -2.443018 0.178811 7 1 0 0.442409 -1.257114 2.239690 8 1 0 0.442411 1.257083 2.239707 9 6 0 -0.183220 0.710648 -1.025330 10 1 0 0.209302 1.342717 -1.827706 11 6 0 -0.183223 -0.710647 -1.025334 12 1 0 0.209297 -1.342717 -1.827712 13 6 0 -1.383776 1.139625 -0.254939 14 6 0 -1.383778 -1.139623 -0.254942 15 8 0 -1.867759 -2.219323 0.046305 16 8 0 -1.867756 2.219325 0.046307 17 8 0 -2.072081 0.000001 0.205672 18 6 0 2.484315 0.761555 -0.527244 19 1 0 3.455930 1.130875 -0.095281 20 1 0 2.438759 1.143728 -1.581851 21 6 0 2.484320 -0.761539 -0.527250 22 1 0 3.455939 -1.130854 -0.095290 23 1 0 2.438776 -1.143703 -1.581861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.706623 0.000000 3 C 2.392682 1.403169 0.000000 4 C 1.403169 2.392681 1.387723 0.000000 5 H 1.102715 3.800083 3.390117 2.170814 0.000000 6 H 3.800081 1.102715 2.170817 3.390118 4.886031 7 H 3.398672 2.178530 1.100616 2.168032 4.308335 8 H 2.178529 3.398672 2.168032 1.100615 2.505455 9 C 2.125590 2.892243 3.036905 2.692662 2.540556 10 H 2.400785 3.610017 3.906490 3.396180 2.506616 11 C 2.892240 2.125599 2.692661 3.036904 3.660454 12 H 3.610022 2.400790 3.396178 3.906491 4.405027 13 C 2.814734 3.753914 3.396000 2.893065 2.954677 14 C 3.753904 2.814748 2.893064 3.395992 4.457196 15 O 4.828715 3.361970 3.470744 4.266808 5.600398 16 O 3.361957 4.828727 4.266820 3.470751 3.110803 17 O 3.701842 3.701856 3.312011 3.312007 4.109385 18 C 1.491517 2.519340 2.892301 2.500351 2.212182 19 H 2.126884 3.262712 3.470549 2.984299 2.596535 20 H 2.148871 3.287684 3.836632 3.397855 2.498811 21 C 2.519336 1.491516 2.500351 2.892296 3.512210 22 H 3.262709 2.126882 2.984299 3.470544 4.218158 23 H 3.287684 2.148874 3.397858 3.836632 4.173791 6 7 8 9 10 6 H 0.000000 7 H 2.505460 0.000000 8 H 4.308338 2.514197 0.000000 9 C 3.660454 3.863140 3.369046 0.000000 10 H 4.405017 4.832925 4.074987 1.094254 0.000000 11 C 2.540560 3.369039 3.863143 1.421294 2.239236 12 H 2.506609 4.074976 4.832929 2.239240 2.685434 13 C 4.457208 3.911839 3.093868 1.489583 2.247830 14 C 2.954695 3.093858 3.911834 2.336309 3.342679 15 O 3.110825 3.327711 4.715220 3.545533 4.529264 16 O 5.600412 4.715233 3.327730 2.502434 2.931645 17 O 4.109405 3.469903 3.469902 2.363933 3.337997 18 C 3.512213 3.987522 3.474326 2.714116 2.684145 19 H 4.218162 4.498432 3.814367 3.779549 3.686023 20 H 4.173787 4.934940 4.313069 2.715151 2.251781 21 C 2.212181 3.474328 3.987516 3.087262 3.360771 22 H 2.596536 3.814372 4.498422 4.183250 4.434012 23 H 2.498810 4.313073 4.934940 3.259326 3.348623 11 12 13 14 15 11 C 0.000000 12 H 1.094256 0.000000 13 C 2.336309 3.342681 0.000000 14 C 1.489583 2.247830 2.279248 0.000000 15 O 2.502434 2.931644 3.406981 1.220959 0.000000 16 O 3.545533 4.529265 1.220958 3.406981 4.438648 17 O 2.363933 3.337997 1.408783 1.408783 2.234400 18 C 3.087269 3.360787 3.896052 4.318654 5.306142 19 H 4.183256 4.434028 4.842347 5.348217 6.291704 20 H 3.259326 3.348635 4.046293 4.646091 5.701500 21 C 2.714123 2.684158 4.318651 3.896060 4.625440 22 H 3.779558 3.686035 5.348215 4.842357 5.435676 23 H 2.715168 2.251805 4.646096 4.046313 4.728015 16 17 18 19 20 16 O 0.000000 17 O 2.234400 0.000000 18 C 4.625428 4.677379 0.000000 19 H 5.435661 5.650518 1.125622 0.000000 20 H 4.727989 4.985080 1.122643 1.801303 0.000000 21 C 5.306137 4.677383 1.523094 2.170680 2.178141 22 H 6.291699 5.650523 2.170679 2.261728 2.901420 23 H 5.701501 4.985094 2.178141 2.901418 2.287431 21 22 23 21 C 0.000000 22 H 1.125622 0.000000 23 H 1.122643 1.801299 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): 1.2598848 0.8602162 0.6520503 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8216139671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.chk" B after Tr= 0.154856 0.000000 -0.021653 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.523840693033E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.007510776 -0.002181648 -0.008286916 2 6 -0.007511909 0.002182525 -0.008286962 3 6 -0.000793739 0.002684869 0.002108832 4 6 -0.000793935 -0.002685507 0.002109492 5 1 -0.000081739 -0.000095835 -0.000013060 6 1 -0.000081710 0.000095826 -0.000012726 7 1 0.000639637 -0.000102974 0.000219909 8 1 0.000639157 0.000103133 0.000219996 9 6 0.007532859 0.004716359 0.006888071 10 1 -0.000909085 -0.000587435 -0.000371604 11 6 0.007533519 -0.004717072 0.006887641 12 1 -0.000909233 0.000588352 -0.000370819 13 6 0.000495528 0.000068375 -0.000090966 14 6 0.000495076 -0.000069611 -0.000090389 15 8 -0.000158421 0.000268445 -0.000147548 16 8 -0.000158902 -0.000267368 -0.000147124 17 8 0.000615531 0.000000056 -0.001082000 18 6 0.000407629 0.000067720 0.000066137 19 1 -0.000121128 0.000052439 0.000183310 20 1 0.000192024 -0.000035529 -0.000016305 21 6 0.000409627 -0.000068398 0.000065542 22 1 -0.000121242 -0.000052369 0.000183517 23 1 0.000191232 0.000035647 -0.000016026 ------------------------------------------------------------------- Cartesian Forces: Max 0.008286962 RMS 0.002806792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007704 at pt 45 Maximum DWI gradient std dev = 0.027948855 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 1.360430 1.349582 0.258723 2 6 0 1.360442 -1.349586 0.258711 3 6 0 0.925784 -0.689309 1.430986 4 6 0 0.925781 0.689290 1.430993 5 1 0 1.230630 2.442062 0.178495 6 1 0 1.230650 -2.442066 0.178468 7 1 0 0.454425 -1.259994 2.245212 8 1 0 0.454422 1.259963 2.245227 9 6 0 -0.171058 0.717686 -1.013472 10 1 0 0.193998 1.335654 -1.840547 11 6 0 -0.171060 -0.717685 -1.013476 12 1 0 0.193994 -1.335651 -1.840552 13 6 0 -1.382873 1.139617 -0.255198 14 6 0 -1.382875 -1.139615 -0.255201 15 8 0 -1.868006 -2.219072 0.046165 16 8 0 -1.868003 2.219074 0.046167 17 8 0 -2.071327 0.000001 0.204356 18 6 0 2.485008 0.761629 -0.527148 19 1 0 3.453863 1.132106 -0.091526 20 1 0 2.442586 1.142972 -1.582412 21 6 0 2.485014 -0.761614 -0.527155 22 1 0 3.453872 -1.132085 -0.091535 23 1 0 2.442597 -1.142948 -1.582422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699168 0.000000 3 C 2.391693 1.413903 0.000000 4 C 1.413904 2.391692 1.378599 0.000000 5 H 1.103086 3.794718 3.386319 2.175752 0.000000 6 H 3.794718 1.103086 2.175753 3.386319 4.884129 7 H 3.402480 2.185196 1.100375 2.164448 4.310341 8 H 2.185196 3.402480 2.164448 1.100375 2.504245 9 C 2.088834 2.870114 3.026231 2.679417 2.521703 10 H 2.401602 3.602498 3.916493 3.414128 2.524931 11 C 2.870113 2.088841 2.679416 3.026230 3.656437 12 H 3.602500 2.401604 3.414123 3.916492 4.407072 13 C 2.798913 3.739788 3.393831 2.894118 2.952093 14 C 3.739779 2.798925 2.894116 3.393823 4.454988 15 O 4.816978 3.350233 3.473207 4.263984 5.598681 16 O 3.350221 4.816988 4.263997 3.473214 3.109463 17 O 3.687991 3.688005 3.310959 3.310954 4.106976 18 C 1.492634 2.517827 2.893214 2.504144 2.212522 19 H 2.133643 3.265558 3.467964 2.984183 2.594545 20 H 2.145583 3.282319 3.839077 3.403988 2.501453 21 C 2.517825 1.492634 2.504144 2.893211 3.512116 22 H 3.265555 2.133642 2.984183 3.467959 4.217849 23 H 3.282317 2.145583 3.403988 3.839075 4.173966 6 7 8 9 10 6 H 0.000000 7 H 2.504247 0.000000 8 H 4.310342 2.519957 0.000000 9 C 3.656439 3.862832 3.362203 0.000000 10 H 4.407067 4.847540 4.094765 1.095081 0.000000 11 C 2.521709 3.362199 3.862831 1.435371 2.243550 12 H 2.524926 4.094755 4.847539 2.243550 2.671305 13 C 4.455000 3.922480 3.105199 1.490470 2.244612 14 C 2.952111 3.105193 3.922470 2.343724 3.335687 15 O 3.109486 3.339060 4.725805 3.553451 4.521904 16 O 5.598695 4.725821 3.339074 2.501325 2.931206 17 O 4.106996 3.483117 3.483111 2.368374 3.331260 18 C 3.512118 3.987005 3.472417 2.700579 2.702452 19 H 4.217852 4.492117 3.804394 3.763214 3.705027 20 H 4.173965 4.937382 4.314778 2.708449 2.271544 21 C 2.212522 3.472419 3.987001 3.078888 3.372282 22 H 2.594546 3.804396 4.492110 4.172738 4.446972 23 H 2.501450 4.314778 4.937380 3.258352 3.356530 11 12 13 14 15 11 C 0.000000 12 H 1.095081 0.000000 13 C 2.343725 3.335688 0.000000 14 C 1.490470 2.244613 2.279232 0.000000 15 O 2.501325 2.931208 3.406900 1.221229 0.000000 16 O 3.553451 4.521904 1.221229 3.406900 4.438146 17 O 2.368375 3.331260 1.408504 1.408504 2.233976 18 C 3.078893 3.372293 3.895810 4.318472 5.306788 19 H 4.172743 4.446983 4.839510 5.346170 6.290599 20 H 3.258356 3.356543 4.049154 4.648209 5.704105 21 C 2.700587 2.702463 4.318471 3.895819 4.626193 22 H 3.763222 3.705038 5.346169 4.839521 5.433497 23 H 2.708459 2.271559 4.648209 4.049168 4.731980 16 17 18 19 20 16 O 0.000000 17 O 2.233976 0.000000 18 C 4.626180 4.677110 0.000000 19 H 5.433481 5.647736 1.125033 0.000000 20 H 4.731960 4.987417 1.122855 1.801538 0.000000 21 C 5.306784 4.677115 1.523243 2.171316 2.177801 22 H 6.290595 5.647742 2.171315 2.264191 2.901947 23 H 5.704101 4.987425 2.177800 2.901947 2.285920 21 22 23 21 C 0.000000 22 H 1.125033 0.000000 23 H 1.122855 1.801538 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): 1.2617309 0.8622011 0.6530595 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0008554013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.chk" B after Tr= -0.000059 0.000000 -0.000071 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) = -0.550986053993E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.015493587 -0.004699353 -0.016341250 2 6 -0.015493853 0.004699542 -0.016341298 3 6 -0.001430907 0.004611754 0.003674998 4 6 -0.001431136 -0.004611667 0.003674912 5 1 -0.000162778 -0.000181321 -0.000039698 6 1 -0.000162791 0.000181354 -0.000039655 7 1 0.001303457 -0.000266937 0.000509826 8 1 0.001303316 0.000266955 0.000509805 9 6 0.015150240 0.008511699 0.014271912 10 1 -0.001645515 -0.000964229 -0.000958456 11 6 0.015150523 -0.008511632 0.014271953 12 1 -0.001645501 0.000964284 -0.000958478 13 6 0.001109339 0.000093110 -0.000126825 14 6 0.001109529 -0.000093163 -0.000126717 15 8 -0.000387835 0.000517032 -0.000292604 16 8 -0.000387869 -0.000517021 -0.000292496 17 8 0.001241577 -0.000000040 -0.002277700 18 6 0.000770889 0.000095778 0.000087412 19 1 -0.000250668 0.000133609 0.000405869 20 1 0.000416677 -0.000084235 -0.000052288 21 6 0.000770946 -0.000096083 0.000087258 22 1 -0.000250663 -0.000133661 0.000405831 23 1 0.000416610 0.000084225 -0.000052312 ------------------------------------------------------------------- Cartesian Forces: Max 0.016341298 RMS 0.005606620 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 = 0.015249279 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 1.347664 1.345686 0.245298 2 6 0 1.347676 -1.345690 0.245286 3 6 0 0.924638 -0.685484 1.433897 4 6 0 0.924634 0.685464 1.433904 5 1 0 1.229033 2.440772 0.177973 6 1 0 1.229053 -2.440776 0.177946 7 1 0 0.467086 -1.263030 2.250716 8 1 0 0.467081 1.262999 2.250731 9 6 0 -0.158685 0.724429 -1.001540 10 1 0 0.179284 1.327943 -1.851861 11 6 0 -0.158687 -0.724428 -1.001544 12 1 0 0.179280 -1.327940 -1.851866 13 6 0 -1.381905 1.139640 -0.255252 14 6 0 -1.381907 -1.139638 -0.255255 15 8 0 -1.868265 -2.218769 0.045979 16 8 0 -1.868262 2.218771 0.045982 17 8 0 -2.070571 0.000001 0.202917 18 6 0 2.485588 0.761692 -0.527075 19 1 0 3.451383 1.133499 -0.087382 20 1 0 2.446723 1.142163 -1.582978 21 6 0 2.485595 -0.761677 -0.527081 22 1 0 3.451392 -1.133479 -0.087391 23 1 0 2.446733 -1.142139 -1.582988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.691376 0.000000 3 C 2.391102 1.423949 0.000000 4 C 1.423949 2.391101 1.370948 0.000000 5 H 1.103549 3.788919 3.382822 2.179709 0.000000 6 H 3.788918 1.103549 2.179709 3.382821 4.881549 7 H 3.406247 2.191808 1.100049 2.161750 4.312190 8 H 2.191808 3.406247 2.161750 1.100049 2.502808 9 C 2.051744 2.847646 3.015426 2.665799 2.502568 10 H 2.400729 3.593254 3.925003 3.429953 2.541768 11 C 2.847645 2.051750 2.665798 3.015425 3.651783 12 H 3.593257 2.400731 3.429949 3.925001 4.407428 13 C 2.782724 3.725321 3.391820 2.894762 2.949174 14 C 3.725312 2.782736 2.894760 3.391812 4.452419 15 O 4.804921 3.338302 3.475282 4.261595 5.596606 16 O 3.338290 4.804931 4.261607 3.475288 3.108045 17 O 3.673826 3.673839 3.310057 3.310052 4.104312 18 C 1.494149 2.516435 2.894183 2.507554 2.212540 19 H 2.140405 3.268429 3.465174 2.983204 2.591952 20 H 2.142883 3.277173 3.841689 3.409825 2.504017 21 C 2.516433 1.494149 2.507554 2.894180 3.511656 22 H 3.268427 2.140404 2.983204 3.465170 4.217176 23 H 3.277172 2.142882 3.409824 3.841687 4.173850 6 7 8 9 10 6 H 0.000000 7 H 2.502810 0.000000 8 H 4.312191 2.526030 0.000000 9 C 3.651784 3.862480 3.355430 0.000000 10 H 4.407423 4.860773 4.113187 1.096128 0.000000 11 C 2.502573 3.355425 3.862479 1.448857 2.247107 12 H 2.541764 4.113177 4.860772 2.247108 2.655883 13 C 4.452431 3.933379 3.116716 1.491849 2.240966 14 C 2.949192 3.116711 3.933369 2.351162 3.327976 15 O 3.108067 3.350845 4.736822 3.561232 4.513692 16 O 5.596620 4.736839 3.350858 2.500603 2.930499 17 O 4.104332 3.496918 3.496911 2.372936 3.323762 18 C 3.511657 3.986223 3.470142 2.686761 2.719327 19 H 4.217178 4.485096 3.793363 3.746413 3.722610 20 H 4.173850 4.939750 4.316353 2.701984 2.290871 21 C 2.212540 3.470143 3.986220 3.070152 3.382399 22 H 2.591953 3.793365 4.485091 4.161748 4.458547 23 H 2.504015 4.316353 4.939748 3.257354 3.363766 11 12 13 14 15 11 C 0.000000 12 H 1.096128 0.000000 13 C 2.351162 3.327976 0.000000 14 C 1.491849 2.240966 2.279278 0.000000 15 O 2.500603 2.930500 3.406787 1.221396 0.000000 16 O 3.561233 4.513692 1.221396 3.406787 4.437540 17 O 2.372936 3.323762 1.408175 1.408176 2.233495 18 C 3.070157 3.382409 3.895413 4.318155 5.307313 19 H 4.161753 4.458558 4.836206 5.343784 6.289208 20 H 3.257359 3.363778 4.052314 4.650577 5.706880 21 C 2.686769 2.719337 4.318154 3.895422 4.626836 22 H 3.746421 3.722620 5.343782 4.836217 5.430874 23 H 2.701994 2.290886 4.650577 4.052328 4.736229 16 17 18 19 20 16 O 0.000000 17 O 2.233495 0.000000 18 C 4.626822 4.676714 0.000000 19 H 5.430858 5.644561 1.124424 0.000000 20 H 4.736210 4.989980 1.123032 1.801728 0.000000 21 C 5.307310 4.676719 1.523368 2.172044 2.177391 22 H 6.289204 5.644567 2.172043 2.266978 2.902531 23 H 5.706876 4.989988 2.177391 2.902531 2.284301 21 22 23 21 C 0.000000 22 H 1.124424 0.000000 23 H 1.123032 1.801728 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): 1.2636795 0.8642602 0.6540902 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1979534363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.594723416675E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.79D-05 Max=4.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.20D-08 Max=5.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022452366 -0.006991046 -0.022923220 2 6 -0.022452566 0.006991189 -0.022923151 3 6 -0.001859148 0.005475391 0.004525152 4 6 -0.001859366 -0.005475273 0.004524999 5 1 -0.000247137 -0.000267902 -0.000095230 6 1 -0.000247159 0.000267906 -0.000095207 7 1 0.001911696 -0.000421907 0.000743123 8 1 0.001911598 0.000421918 0.000743083 9 6 0.021652360 0.011253330 0.020497931 10 1 -0.002138592 -0.001316191 -0.001266099 11 6 0.021652584 -0.011253251 0.020497832 12 1 -0.002138598 0.001316240 -0.001266118 13 6 0.001773196 0.000107777 0.000136815 14 6 0.001773412 -0.000107807 0.000136910 15 8 -0.000605379 0.000794092 -0.000504485 16 8 -0.000605433 -0.000794091 -0.000504381 17 8 0.001755491 -0.000000054 -0.003505561 18 6 0.000862217 0.000104681 0.000079858 19 1 -0.000410821 0.000214952 0.000638412 20 1 0.000636358 -0.000123190 -0.000079354 21 6 0.000862154 -0.000104942 0.000079689 22 1 -0.000410824 -0.000215007 0.000638373 23 1 0.000636321 0.000123186 -0.000079370 ------------------------------------------------------------------- Cartesian Forces: Max 0.022923220 RMS 0.007938824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009287 at pt 28 Maximum DWI gradient std dev = 0.008992953 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77642 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334526 1.341553 0.232012 2 6 0 1.334538 -1.341557 0.231999 3 6 0 0.923604 -0.682416 1.436353 4 6 0 0.923600 0.682396 1.436360 5 1 0 1.227171 2.439093 0.177086 6 1 0 1.227191 -2.439096 0.177059 7 1 0 0.480375 -1.266225 2.256110 8 1 0 0.480370 1.266194 2.256124 9 6 0 -0.146112 0.730711 -0.989470 10 1 0 0.165631 1.319746 -1.861303 11 6 0 -0.146114 -0.730710 -0.989474 12 1 0 0.165627 -1.319742 -1.861309 13 6 0 -1.380794 1.139682 -0.255068 14 6 0 -1.380796 -1.139680 -0.255070 15 8 0 -1.868540 -2.218412 0.045735 16 8 0 -1.868537 2.218414 0.045737 17 8 0 -2.069810 0.000001 0.201321 18 6 0 2.485997 0.761740 -0.527039 19 1 0 3.448352 1.135072 -0.082697 20 1 0 2.451264 1.141342 -1.583546 21 6 0 2.486003 -0.761725 -0.527046 22 1 0 3.448362 -1.135052 -0.082706 23 1 0 2.451273 -1.141317 -1.583556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.683110 0.000000 3 C 2.390762 1.433109 0.000000 4 C 1.433109 2.390761 1.364812 0.000000 5 H 1.104144 3.782572 3.379604 2.182638 0.000000 6 H 3.782572 1.104144 2.182639 3.379604 4.878189 7 H 3.409846 2.198248 1.099675 2.159991 4.313864 8 H 2.198248 3.409846 2.159991 1.099675 2.501161 9 C 2.014308 2.824643 3.004303 2.651654 2.483008 10 H 2.397657 3.582009 3.931629 3.443154 2.556332 11 C 2.824641 2.014315 2.651653 3.004302 3.646152 12 H 3.582012 2.397659 3.443150 3.931628 4.405765 13 C 2.766037 3.710365 3.389866 2.894869 2.945625 14 C 3.710356 2.766049 2.894868 3.389858 4.449254 15 O 4.792461 3.326151 3.476948 4.259644 5.594017 16 O 3.326139 4.792471 4.259657 3.476955 3.106342 17 O 3.659263 3.659276 3.309308 3.309303 4.101199 18 C 1.496070 2.515125 2.895093 2.510441 2.212227 19 H 2.147076 3.271228 3.461955 2.981078 2.588746 20 H 2.140896 3.272318 3.844427 3.415292 2.506468 21 C 2.515123 1.496071 2.510441 2.895091 3.510796 22 H 3.271226 2.147076 2.981077 3.461951 4.216123 23 H 3.272317 2.140896 3.415291 3.844426 4.173442 6 7 8 9 10 6 H 0.000000 7 H 2.501162 0.000000 8 H 4.313864 2.532418 0.000000 9 C 3.646153 3.861869 3.348598 0.000000 10 H 4.405760 4.872309 4.129787 1.097378 0.000000 11 C 2.483013 3.348594 3.861867 1.461421 2.249808 12 H 2.556328 4.129778 4.872308 2.249809 2.639488 13 C 4.449266 3.944407 3.128262 1.493668 2.236928 14 C 2.945643 3.128258 3.944397 2.358421 3.319668 15 O 3.106364 3.363008 4.748229 3.568716 4.504798 16 O 5.594031 4.748246 3.363020 2.500332 2.929547 17 O 4.101219 3.511257 3.511250 2.377506 3.315620 18 C 3.510797 3.985107 3.467422 2.672602 2.734178 19 H 4.216125 4.477179 3.781031 3.729065 3.738155 20 H 4.173442 4.942037 4.317763 2.695905 2.309349 21 C 2.212227 3.467423 3.985104 3.060920 3.390706 22 H 2.588747 3.781033 4.477174 4.150125 4.468306 23 H 2.506466 4.317763 4.942035 3.256354 3.370184 11 12 13 14 15 11 C 0.000000 12 H 1.097377 0.000000 13 C 2.358421 3.319668 0.000000 14 C 1.493668 2.236928 2.279362 0.000000 15 O 2.500333 2.929549 3.406636 1.221491 0.000000 16 O 3.568716 4.504797 1.221491 3.406637 4.436826 17 O 2.377506 3.315621 1.407801 1.407802 2.232951 18 C 3.060925 3.390716 3.894725 4.317574 5.307670 19 H 4.150130 4.468317 4.832224 5.340869 6.287423 20 H 3.256358 3.370196 4.055801 4.653234 5.709921 21 C 2.672610 2.734188 4.317573 3.894734 4.627317 22 H 3.729072 3.738166 5.340868 4.832235 5.427671 23 H 2.695915 2.309364 4.653233 4.055814 4.740834 16 17 18 19 20 16 O 0.000000 17 O 2.232952 0.000000 18 C 4.627304 4.676123 0.000000 19 H 5.427655 5.640848 1.123809 0.000000 20 H 4.740815 4.992846 1.123169 1.801880 0.000000 21 C 5.307667 4.676128 1.523464 2.172878 2.176938 22 H 6.287420 5.640854 2.172878 2.270124 2.903221 23 H 5.709917 4.992854 2.176938 2.903221 2.282659 21 22 23 21 C 0.000000 22 H 1.123809 0.000000 23 H 1.123169 1.801881 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): 1.2658105 0.8664377 0.6551643 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4212670770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.651544910214E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 -0.028121775 -0.009006006 -0.027734719 2 6 -0.028121960 0.009006116 -0.027734550 3 6 -0.002038659 0.005395664 0.004590961 4 6 -0.002038882 -0.005395549 0.004590764 5 1 -0.000359742 -0.000374621 -0.000193474 6 1 -0.000359772 0.000374622 -0.000193455 7 1 0.002424785 -0.000550050 0.000892910 8 1 0.002424701 0.000550067 0.000892870 9 6 0.026746854 0.012735369 0.025409607 10 1 -0.002357698 -0.001610983 -0.001290694 11 6 0.026747039 -0.012735282 0.025409411 12 1 -0.002357714 0.001611034 -0.001290721 13 6 0.002533414 0.000125141 0.000669557 14 6 0.002533651 -0.000125173 0.000669648 15 8 -0.000795147 0.001095021 -0.000784211 16 8 -0.000795220 -0.001095015 -0.000784104 17 8 0.002156560 -0.000000059 -0.004730801 18 6 0.000643664 0.000093197 0.000021829 19 1 -0.000600237 0.000292587 0.000879924 20 1 0.000846428 -0.000146154 -0.000096143 21 6 0.000643560 -0.000093436 0.000021665 22 1 -0.000600243 -0.000292645 0.000879885 23 1 0.000846393 0.000146154 -0.000096158 ------------------------------------------------------------------- Cartesian Forces: Max 0.028121960 RMS 0.009722343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007981 at pt 67 Maximum DWI gradient std dev = 0.005999249 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.03521 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321052 1.337183 0.218892 2 6 0 1.321063 -1.337186 0.218879 3 6 0 0.922692 -0.680015 1.438323 4 6 0 0.922688 0.679995 1.438331 5 1 0 1.224910 2.437014 0.175722 6 1 0 1.224930 -2.437018 0.175695 7 1 0 0.494185 -1.269539 2.261273 8 1 0 0.494179 1.269508 2.261287 9 6 0 -0.133395 0.736492 -0.977255 10 1 0 0.153362 1.311231 -1.868736 11 6 0 -0.133397 -0.736490 -0.977259 12 1 0 0.153359 -1.311227 -1.868742 13 6 0 -1.379491 1.139732 -0.254626 14 6 0 -1.379493 -1.139730 -0.254629 15 8 0 -1.868831 -2.218001 0.045423 16 8 0 -1.868829 2.218003 0.045425 17 8 0 -2.069041 0.000001 0.199555 18 6 0 2.486189 0.761773 -0.527046 19 1 0 3.444707 1.136805 -0.077412 20 1 0 2.456221 1.140560 -1.584094 21 6 0 2.486195 -0.761758 -0.527052 22 1 0 3.444716 -1.136786 -0.077422 23 1 0 2.456230 -1.140536 -1.584105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.674369 0.000000 3 C 2.390563 1.441394 0.000000 4 C 1.441395 2.390562 1.360010 0.000000 5 H 1.104869 3.775672 3.376592 2.184636 0.000000 6 H 3.775671 1.104869 2.184637 3.376591 4.874032 7 H 3.413214 2.204468 1.099274 2.159059 4.315324 8 H 2.204468 3.413214 2.159059 1.099274 2.499324 9 C 1.976616 2.801130 2.992797 2.636960 2.462951 10 H 2.392146 3.568722 3.936187 3.453550 2.568153 11 C 2.801128 1.976623 2.636959 2.992795 3.639436 12 H 3.568725 2.392148 3.453547 3.936186 4.401973 13 C 2.748843 3.694906 3.387861 2.894389 2.941266 14 C 3.694896 2.748854 2.894388 3.387853 4.445359 15 O 4.779621 3.313812 3.478243 4.258070 5.590830 16 O 3.313800 4.779631 4.258082 3.478249 3.104217 17 O 3.644332 3.644345 3.308691 3.308685 4.097525 18 C 1.498354 2.513872 2.895851 2.512753 2.211592 19 H 2.153569 3.273879 3.458157 2.977706 2.584979 20 H 2.139633 3.267802 3.847235 3.420365 2.508759 21 C 2.513870 1.498354 2.512753 2.895848 3.509540 22 H 3.273878 2.153568 2.977705 3.458154 4.214697 23 H 3.267800 2.139632 3.420364 3.847233 4.172769 6 7 8 9 10 6 H 0.000000 7 H 2.499326 0.000000 8 H 4.315325 2.539048 0.000000 9 C 3.639437 3.860840 3.341574 0.000000 10 H 4.401968 4.881958 4.144272 1.098769 0.000000 11 C 2.462956 3.341570 3.860838 1.472982 2.251694 12 H 2.568150 4.144264 4.881956 2.251695 2.622458 13 C 4.445371 3.955376 3.139635 1.495845 2.232578 14 C 2.941284 3.139631 3.955365 2.365408 3.310921 15 O 3.104239 3.375414 4.759895 3.575841 4.495414 16 O 5.590844 4.759913 3.375425 2.500496 2.928396 17 O 4.097545 3.525981 3.525973 2.382021 3.306997 18 C 3.509541 3.983595 3.464203 2.658110 2.746656 19 H 4.214699 4.468280 3.767325 3.711170 3.751295 20 H 4.172769 4.944190 4.318935 2.690285 2.326651 21 C 2.211592 3.464204 3.983592 3.051178 3.396985 22 H 2.584980 3.767327 4.468275 4.137844 4.476003 23 H 2.508757 4.318934 4.944188 3.255405 3.375704 11 12 13 14 15 11 C 0.000000 12 H 1.098769 0.000000 13 C 2.365409 3.310921 0.000000 14 C 1.495845 2.232578 2.279462 0.000000 15 O 2.500497 2.928398 3.406443 1.221537 0.000000 16 O 3.575841 4.495414 1.221537 3.406443 4.436004 17 O 2.382021 3.306997 1.407389 1.407390 2.232347 18 C 3.051183 3.396995 3.893655 4.316644 5.307822 19 H 4.137848 4.476014 4.827453 5.337314 6.285181 20 H 3.255409 3.375716 4.059578 4.656168 5.713260 21 C 2.658117 2.746666 4.316643 3.893664 4.627594 22 H 3.711177 3.751305 5.337313 4.827463 5.423827 23 H 2.690294 2.326665 4.656167 4.059591 4.745782 16 17 18 19 20 16 O 0.000000 17 O 2.232348 0.000000 18 C 4.627581 4.675292 0.000000 19 H 5.423812 5.636528 1.123199 0.000000 20 H 4.745763 4.996025 1.123268 1.802002 0.000000 21 C 5.307819 4.675297 1.523530 2.173813 2.176477 22 H 6.285178 5.636534 2.173813 2.273592 2.904048 23 H 5.713256 4.996033 2.176476 2.904048 2.281097 21 22 23 21 C 0.000000 22 H 1.123199 0.000000 23 H 1.123268 1.802002 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): 1.2681560 0.8687521 0.6562912 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6744656811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.718206979716E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 -0.032670791 -0.010757601 -0.031143323 2 6 -0.032670975 0.010757685 -0.031143074 3 6 -0.002032257 0.004817515 0.004098853 4 6 -0.002032481 -0.004817396 0.004098631 5 1 -0.000497762 -0.000490141 -0.000323479 6 1 -0.000497796 0.000490140 -0.000323460 7 1 0.002841683 -0.000650005 0.000965990 8 1 0.002841608 0.000650029 0.000965949 9 6 0.030634713 0.013287023 0.029270809 10 1 -0.002354918 -0.001834114 -0.001120252 11 6 0.030634873 -0.013286927 0.029270539 12 1 -0.002354942 0.001834168 -0.001120285 13 6 0.003381648 0.000136132 0.001373328 14 6 0.003381904 -0.000136170 0.001373414 15 8 -0.000949853 0.001399159 -0.001111682 16 8 -0.000949945 -0.001399148 -0.001111573 17 8 0.002472778 -0.000000061 -0.005919138 18 6 0.000177645 0.000069138 -0.000069226 19 1 -0.000807242 0.000361423 0.001121145 20 1 0.001040942 -0.000152224 -0.000102435 21 6 0.000177513 -0.000069369 -0.000069385 22 1 -0.000807249 -0.000361483 0.001121105 23 1 0.001040905 0.000152226 -0.000102450 ------------------------------------------------------------------- Cartesian Forces: Max 0.032670975 RMS 0.011073345 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 = 0.004343038 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29399 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307297 1.332598 0.205950 2 6 0 1.307308 -1.332602 0.205938 3 6 0 0.921902 -0.678158 1.439819 4 6 0 0.921898 0.678139 1.439826 5 1 0 1.222185 2.434563 0.173839 6 1 0 1.222204 -2.434567 0.173813 7 1 0 0.508391 -1.272929 2.266102 8 1 0 0.508386 1.272899 2.266116 9 6 0 -0.120593 0.741786 -0.964903 10 1 0 0.142669 1.302569 -1.874177 11 6 0 -0.120594 -0.741785 -0.964907 12 1 0 0.142665 -1.302565 -1.874182 13 6 0 -1.377971 1.139783 -0.253927 14 6 0 -1.377972 -1.139782 -0.253930 15 8 0 -1.869133 -2.217540 0.045039 16 8 0 -1.869130 2.217543 0.045041 17 8 0 -2.068263 0.000001 0.197618 18 6 0 2.486139 0.761792 -0.527092 19 1 0 3.440427 1.138667 -0.071529 20 1 0 2.461562 1.139863 -1.584600 21 6 0 2.486145 -0.761777 -0.527098 22 1 0 3.440436 -1.138648 -0.071538 23 1 0 2.461572 -1.139839 -1.584610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.665200 0.000000 3 C 2.390419 1.448895 0.000000 4 C 1.448895 2.390418 1.356297 0.000000 5 H 1.105714 3.768263 3.373709 2.185846 0.000000 6 H 3.768263 1.105714 2.185846 3.373709 4.869131 7 H 3.416321 2.210453 1.098857 2.158793 4.316546 8 H 2.210454 3.416320 2.158793 1.098857 2.497318 9 C 1.938768 2.777203 2.980893 2.621747 2.442392 10 H 2.384153 3.553503 3.938661 3.461173 2.577040 11 C 2.777201 1.938775 2.621746 2.980891 3.631665 12 H 3.553505 2.384155 3.461170 3.938660 4.396121 13 C 2.731177 3.678979 3.385721 2.893322 2.936026 14 C 3.678970 2.731188 2.893320 3.385712 4.440692 15 O 4.766454 3.301331 3.479222 4.256788 5.587030 16 O 3.301319 4.766464 4.256801 3.479228 3.101599 17 O 3.629089 3.629102 3.308179 3.308173 4.093251 18 C 1.500946 2.512660 2.896382 2.514480 2.210667 19 H 2.159826 3.276332 3.453693 2.973090 2.580727 20 H 2.139052 3.263650 3.850047 3.425041 2.510859 21 C 2.512658 1.500946 2.514480 2.896380 3.507920 22 H 3.276331 2.159825 2.973090 3.453689 4.212919 23 H 3.263649 2.139052 3.425040 3.850046 4.171879 6 7 8 9 10 6 H 0.000000 7 H 2.497319 0.000000 8 H 4.316546 2.545828 0.000000 9 C 3.631666 3.859286 3.334243 0.000000 10 H 4.396117 4.889668 4.156519 1.100256 0.000000 11 C 2.442397 3.334240 3.859284 1.483571 2.252878 12 H 2.577037 4.156512 4.889666 2.252879 2.605133 13 C 4.440704 3.966118 3.150663 1.498295 2.228015 14 C 2.936044 3.150659 3.966107 2.372084 3.301912 15 O 3.101621 3.387925 4.771681 3.582595 4.485744 16 O 5.587044 4.771699 3.387936 2.501045 2.927100 17 O 4.093270 3.540921 3.540913 2.386445 3.298065 18 C 3.507921 3.981646 3.460455 2.643318 2.756616 19 H 4.212921 4.458379 3.752261 3.692762 3.761863 20 H 4.171879 4.946145 4.319793 2.685147 2.342562 21 C 2.210667 3.460456 3.981643 3.040963 3.401180 22 H 2.580727 3.752263 4.458375 4.124931 4.481552 23 H 2.510857 4.319793 4.946143 3.254555 3.380313 11 12 13 14 15 11 C 0.000000 12 H 1.100255 0.000000 13 C 2.372085 3.301912 0.000000 14 C 1.498295 2.228016 2.279565 0.000000 15 O 2.501046 2.927101 3.406206 1.221550 0.000000 16 O 3.582596 4.485744 1.221550 3.406207 4.435083 17 O 2.386446 3.298066 1.406947 1.406948 2.231686 18 C 3.040968 3.401190 3.892152 4.315316 5.307744 19 H 4.124936 4.481563 4.821849 5.333064 6.282447 20 H 3.254559 3.380325 4.063583 4.659344 5.716888 21 C 2.643325 2.756626 4.315315 3.892160 4.627639 22 H 3.692769 3.761873 5.333063 4.821859 5.419329 23 H 2.685156 2.342576 4.659344 4.063595 4.751021 16 17 18 19 20 16 O 0.000000 17 O 2.231686 0.000000 18 C 4.627626 4.674196 0.000000 19 H 5.419314 5.631577 1.122603 0.000000 20 H 4.751002 4.999490 1.123328 1.802099 0.000000 21 C 5.307741 4.674201 1.523569 2.174830 2.176040 22 H 6.282444 5.631583 2.174829 2.277316 2.905024 23 H 5.716884 4.999497 2.176040 2.905024 2.279703 21 22 23 21 C 0.000000 22 H 1.122603 0.000000 23 H 1.123328 1.802099 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): 1.2707234 0.8712084 0.6574742 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9585546243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.792342471160E-01 A.U. after 13 cycles NFock= 12 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=1.00D-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 -0.036324821 -0.012257768 -0.033575522 2 6 -0.036325016 0.012257832 -0.033575215 3 6 -0.001913041 0.004089030 0.003296395 4 6 -0.001913267 -0.004088904 0.003296156 5 1 -0.000649643 -0.000603103 -0.000468628 6 1 -0.000649680 0.000603102 -0.000468609 7 1 0.003175680 -0.000725628 0.000978280 8 1 0.003175610 0.000725658 0.000978239 9 6 0.033591319 0.013297510 0.032358616 10 1 -0.002201661 -0.001989926 -0.000842399 11 6 0.033591466 -0.013297410 0.032358293 12 1 -0.002201689 0.001989984 -0.000842434 13 6 0.004281841 0.000135905 0.002161231 14 6 0.004282108 -0.000135944 0.002161304 15 8 -0.001064930 0.001691904 -0.001466893 16 8 -0.001065041 -0.001691893 -0.001466788 17 8 0.002734823 -0.000000064 -0.007047326 18 6 -0.000456632 0.000039573 -0.000171659 19 1 -0.001020605 0.000418763 0.001353241 20 1 0.001215309 -0.000143390 -0.000098828 21 6 -0.000456787 -0.000039800 -0.000171813 22 1 -0.001020612 -0.000418826 0.001353201 23 1 0.001215272 0.000143395 -0.000098842 ------------------------------------------------------------------- Cartesian Forces: Max 0.036325016 RMS 0.012116833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004513 at pt 45 Maximum DWI gradient std dev = 0.003250267 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55278 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293323 1.327833 0.193188 2 6 0 1.293335 -1.327837 0.193176 3 6 0 0.921228 -0.676725 1.440872 4 6 0 0.921224 0.676705 1.440879 5 1 0 1.218981 2.431788 0.171451 6 1 0 1.219001 -2.431792 0.171425 7 1 0 0.522889 -1.276358 2.270522 8 1 0 0.522883 1.276328 2.270536 9 6 0 -0.107759 0.746643 -0.952427 10 1 0 0.133601 1.293894 -1.877762 11 6 0 -0.107761 -0.746642 -0.952431 12 1 0 0.133596 -1.293890 -1.877768 13 6 0 -1.376225 1.139831 -0.252981 14 6 0 -1.376226 -1.139829 -0.252983 15 8 0 -1.869439 -2.217033 0.044582 16 8 0 -1.869437 2.217036 0.044585 17 8 0 -2.067473 0.000001 0.195520 18 6 0 2.485838 0.761798 -0.527172 19 1 0 3.435523 1.140622 -0.065079 20 1 0 2.467239 1.139282 -1.585038 21 6 0 2.485844 -0.761784 -0.527179 22 1 0 3.435532 -1.140603 -0.065089 23 1 0 2.467248 -1.139258 -1.585048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.655670 0.000000 3 C 2.390277 1.455732 0.000000 4 C 1.455733 2.390276 1.353430 0.000000 5 H 1.106669 3.760423 3.370896 2.186418 0.000000 6 H 3.760422 1.106668 2.186418 3.370896 4.863580 7 H 3.419167 2.216214 1.098432 2.159036 4.317522 8 H 2.216214 3.419166 2.159036 1.098432 2.495155 9 C 1.900855 2.752987 2.968615 2.606072 2.421375 10 H 2.373804 3.536558 3.939167 3.466216 2.583047 11 C 2.752985 1.900862 2.606072 2.968613 3.622951 12 H 3.536561 2.373807 3.466213 3.939166 4.388398 13 C 2.713098 3.662648 3.383387 2.891699 2.929913 14 C 3.662639 2.713109 2.891697 3.383378 4.435279 15 O 4.753023 3.288752 3.479943 4.255722 5.582650 16 O 3.288740 4.753033 4.255735 3.479949 3.098474 17 O 3.613599 3.613612 3.307748 3.307743 4.088392 18 C 1.503797 2.511482 2.896645 2.515648 2.209495 19 H 2.165819 3.278560 3.448524 2.967293 2.576066 20 H 2.139093 3.259873 3.852813 3.429331 2.512762 21 C 2.511480 1.503797 2.515648 2.896643 3.505984 22 H 3.278559 2.165818 2.967293 3.448521 4.210823 23 H 3.259872 2.139093 3.429331 3.852811 4.170831 6 7 8 9 10 6 H 0.000000 7 H 2.495157 0.000000 8 H 4.317522 2.552686 0.000000 9 C 3.622952 3.857156 3.326525 0.000000 10 H 4.388394 4.895509 4.166561 1.101809 0.000000 11 C 2.421380 3.326522 3.857154 1.493285 2.253504 12 H 2.583044 4.166554 4.895508 2.253505 2.587784 13 C 4.435291 3.976515 3.161231 1.500942 2.223336 14 C 2.929930 3.161227 3.976504 2.378447 3.292794 15 O 3.098495 3.400428 4.783476 3.589000 4.475957 16 O 5.582663 4.783495 3.400439 2.501918 2.925708 17 O 4.088411 3.555939 3.555931 2.390760 3.288979 18 C 3.505985 3.979240 3.456169 2.628273 2.764098 19 H 4.210825 4.447501 3.735905 3.673889 3.769882 20 H 4.170831 4.947844 4.320273 2.680481 2.357002 21 C 2.209495 3.456170 3.979237 3.030341 3.403371 22 H 2.576067 3.735907 4.447497 4.111446 4.485010 23 H 2.512760 4.320273 4.947842 3.253843 3.384054 11 12 13 14 15 11 C 0.000000 12 H 1.101809 0.000000 13 C 2.378447 3.292794 0.000000 14 C 1.500942 2.223337 2.279660 0.000000 15 O 2.501919 2.925710 3.405928 1.221545 0.000000 16 O 3.589000 4.475956 1.221545 3.405928 4.434069 17 O 2.390761 3.288979 1.406481 1.406482 2.230973 18 C 3.030345 3.403381 3.890195 4.313572 5.307427 19 H 4.111450 4.485021 4.815416 5.328105 6.279212 20 H 3.253848 3.384066 4.067750 4.662719 5.720777 21 C 2.628280 2.764109 4.313572 3.890204 4.627435 22 H 3.673896 3.769892 5.328104 4.815426 5.414190 23 H 2.680490 2.357016 4.662718 4.067763 4.756485 16 17 18 19 20 16 O 0.000000 17 O 2.230973 0.000000 18 C 4.627422 4.672821 0.000000 19 H 5.414175 5.626002 1.122025 0.000000 20 H 4.756467 5.003195 1.123352 1.802180 0.000000 21 C 5.307424 4.672826 1.523582 2.175908 2.175652 22 H 6.279209 5.626008 2.175907 2.281225 2.906151 23 H 5.720773 5.003202 2.175652 2.906151 2.278540 21 22 23 21 C 0.000000 22 H 1.122025 0.000000 23 H 1.123352 1.802180 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): 1.2735021 0.8738024 0.6587121 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2725965831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.872268434542E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 -0.039227772 -0.013504616 -0.035302086 2 6 -0.039228004 0.013504674 -0.035301754 3 6 -0.001730330 0.003386370 0.002356331 4 6 -0.001730557 -0.003386233 0.002356084 5 1 -0.000804077 -0.000705970 -0.000615005 6 1 -0.000804115 0.000705968 -0.000614985 7 1 0.003441446 -0.000781843 0.000945421 8 1 0.003441381 0.000781877 0.000945379 9 6 0.035799494 0.013027436 0.034835352 10 1 -0.001959821 -0.002090545 -0.000519652 11 6 0.035799655 -0.013027339 0.034835004 12 1 -0.001959851 0.002090604 -0.000519687 13 6 0.005193272 0.000125536 0.002972541 14 6 0.005193545 -0.000125576 0.002972602 15 8 -0.001138995 0.001965290 -0.001834114 16 8 -0.001139125 -0.001965276 -0.001834016 17 8 0.002967508 -0.000000068 -0.008102310 18 6 -0.001191628 0.000008721 -0.000271199 19 1 -0.001232234 0.000464030 0.001570070 20 1 0.001367145 -0.000122838 -0.000086325 21 6 -0.001191799 -0.000008948 -0.000271341 22 1 -0.001232241 -0.000464096 0.001570029 23 1 0.001367104 0.000122843 -0.000086339 ------------------------------------------------------------------- Cartesian Forces: Max 0.039228004 RMS 0.012926509 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 = 0.002482575 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81158 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279188 1.322927 0.180601 2 6 0 1.279200 -1.322931 0.180590 3 6 0 0.920662 -0.675611 1.441529 4 6 0 0.920658 0.675591 1.441535 5 1 0 1.215315 2.428742 0.168596 6 1 0 1.215334 -2.428746 0.168570 7 1 0 0.537612 -1.279805 2.274496 8 1 0 0.537606 1.279775 2.274510 9 6 0 -0.094942 0.751122 -0.939845 10 1 0 0.126094 1.285292 -1.879699 11 6 0 -0.094944 -0.751121 -0.939850 12 1 0 0.126090 -1.285288 -1.879705 13 6 0 -1.374256 1.139873 -0.251802 14 6 0 -1.374257 -1.139871 -0.251804 15 8 0 -1.869743 -2.216484 0.044053 16 8 0 -1.869741 2.216486 0.044055 17 8 0 -2.066666 0.000001 0.193265 18 6 0 2.485284 0.761794 -0.527282 19 1 0 3.430015 1.142640 -0.058102 20 1 0 2.473202 1.138837 -1.585389 21 6 0 2.485290 -0.761779 -0.527289 22 1 0 3.430024 -1.142622 -0.058112 23 1 0 2.473211 -1.138813 -1.585399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.645857 0.000000 3 C 2.390111 1.462033 0.000000 4 C 1.462033 2.390110 1.351202 0.000000 5 H 1.107724 3.752236 3.368113 2.186489 0.000000 6 H 3.752235 1.107723 2.186490 3.368113 4.857488 7 H 3.421775 2.221769 1.098004 2.159658 4.318266 8 H 2.221769 3.421774 2.159658 1.098004 2.492848 9 C 1.862954 2.728614 2.956004 2.590004 2.399964 10 H 2.361330 3.518134 3.937897 3.468957 2.586386 11 C 2.728612 1.862960 2.590004 2.956002 3.613442 12 H 3.518136 2.361333 3.468954 3.937896 4.379037 13 C 2.694670 3.645982 3.380827 2.889563 2.922977 14 C 3.645973 2.694681 2.889561 3.380819 4.429178 15 O 4.739393 3.276114 3.480458 4.254809 5.577744 16 O 3.276102 4.739403 4.254821 3.480464 3.094856 17 O 3.597921 3.597934 3.307377 3.307372 4.082989 18 C 1.506864 2.510338 2.896617 2.516293 2.208118 19 H 2.171529 3.280551 3.442642 2.960392 2.571059 20 H 2.139692 3.256474 3.855494 3.433258 2.514478 21 C 2.510337 1.506864 2.516293 2.896615 3.503786 22 H 3.280550 2.171528 2.960392 3.442638 4.208440 23 H 3.256472 2.139692 3.433258 3.855492 4.169682 6 7 8 9 10 6 H 0.000000 7 H 2.492849 0.000000 8 H 4.318266 2.559580 0.000000 9 C 3.613443 3.854450 3.318384 0.000000 10 H 4.379033 4.899633 4.174544 1.103413 0.000000 11 C 2.399969 3.318381 3.854447 1.502243 2.253697 12 H 2.586384 4.174538 4.899632 2.253699 2.570580 13 C 4.429190 3.986510 3.171283 1.503720 2.218614 14 C 2.922994 3.171280 3.986498 2.384513 3.283673 15 O 3.094877 3.412859 4.795216 3.595089 4.466164 16 O 5.577757 4.795234 3.412869 2.503050 2.924262 17 O 4.083008 3.570951 3.570943 2.394957 3.279840 18 C 3.503787 3.976370 3.451347 2.613024 2.769271 19 H 4.208442 4.435679 3.718321 3.654597 3.775507 20 H 4.169682 4.949248 4.320326 2.676269 2.370017 21 C 2.208118 3.451348 3.976367 3.019383 3.403721 22 H 2.571060 3.718323 4.435675 4.097451 4.486524 23 H 2.514476 4.320326 4.949246 3.253307 3.387012 11 12 13 14 15 11 C 0.000000 12 H 1.103412 0.000000 13 C 2.384513 3.283673 0.000000 14 C 1.503720 2.218614 2.279743 0.000000 15 O 2.503051 2.924264 3.405608 1.221529 0.000000 16 O 3.595089 4.466164 1.221529 3.405609 4.432971 17 O 2.394957 3.279840 1.405996 1.405996 2.230213 18 C 3.019388 3.403732 3.887786 4.311412 5.306866 19 H 4.097456 4.486534 4.808175 5.322443 6.275475 20 H 3.253312 3.387025 4.072025 4.666251 5.724896 21 C 2.613031 2.769281 4.311411 3.887795 4.626977 22 H 3.654605 3.775518 5.322443 4.808184 5.408433 23 H 2.676278 2.370031 4.666250 4.072037 4.762116 16 17 18 19 20 16 O 0.000000 17 O 2.230213 0.000000 18 C 4.626965 4.671164 0.000000 19 H 5.408418 5.619814 1.121467 0.000000 20 H 4.762097 5.007091 1.123342 1.802252 0.000000 21 C 5.306863 4.671169 1.523573 2.177028 2.175331 22 H 6.275472 5.619820 2.177028 2.285261 2.907428 23 H 5.724892 5.007098 2.175330 2.907428 2.277649 21 22 23 21 C 0.000000 22 H 1.121467 0.000000 23 H 1.123342 1.802252 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): 1.2764717 0.8765254 0.6600014 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6146535445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.956620456392E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 -0.041408326 -0.014472088 -0.036423918 2 6 -0.041408631 0.014472152 -0.036423597 3 6 -0.001509910 0.002771556 0.001382315 4 6 -0.001510131 -0.002771408 0.001382063 5 1 -0.000952132 -0.000793418 -0.000752889 6 1 -0.000952173 0.000793418 -0.000752868 7 1 0.003650412 -0.000822731 0.000879975 8 1 0.003650348 0.000822770 0.000879932 9 6 0.037312927 0.012602122 0.036736583 10 1 -0.001674843 -0.002148020 -0.000192110 11 6 0.037313131 -0.012602039 0.036736243 12 1 -0.001674870 0.002148080 -0.000192144 13 6 0.006078754 0.000108588 0.003767663 14 6 0.006079040 -0.000108634 0.003767722 15 8 -0.001173468 0.002214428 -0.002201253 16 8 -0.001173613 -0.002214413 -0.002201154 17 8 0.003186782 -0.000000071 -0.009076006 18 6 -0.001975664 -0.000021419 -0.000359773 19 1 -0.001436209 0.000497576 0.001767594 20 1 0.001495343 -0.000093672 -0.000066004 21 6 -0.001975852 0.000021188 -0.000359910 22 1 -0.001436217 -0.000497645 0.001767552 23 1 0.001495302 0.000093679 -0.000066018 ------------------------------------------------------------------- Cartesian Forces: Max 0.041408631 RMS 0.013521758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003710 at pt 19 Maximum DWI gradient std dev = 0.001958137 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07038 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264939 1.317918 0.168183 2 6 0 1.264951 -1.317921 0.168171 3 6 0 0.920195 -0.674736 1.441833 4 6 0 0.920191 0.674717 1.441840 5 1 0 1.211209 2.425478 0.165317 6 1 0 1.211229 -2.425482 0.165292 7 1 0 0.552556 -1.283267 2.278014 8 1 0 0.552550 1.283236 2.278028 9 6 0 -0.082183 0.755282 -0.927172 10 1 0 0.120015 1.276792 -1.880212 11 6 0 -0.082185 -0.755280 -0.927177 12 1 0 0.120010 -1.276787 -1.880219 13 6 0 -1.372066 1.139907 -0.250402 14 6 0 -1.372067 -1.139905 -0.250404 15 8 0 -1.870041 -2.215895 0.043450 16 8 0 -1.870038 2.215897 0.043453 17 8 0 -2.065834 0.000001 0.190854 18 6 0 2.484483 0.761780 -0.527415 19 1 0 3.423910 1.144700 -0.050619 20 1 0 2.479422 1.138538 -1.585636 21 6 0 2.484488 -0.761765 -0.527422 22 1 0 3.423919 -1.144682 -0.050629 23 1 0 2.479431 -1.138514 -1.585646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.635839 0.000000 3 C 2.389917 1.467910 0.000000 4 C 1.467910 2.389916 1.349453 0.000000 5 H 1.108867 3.743786 3.365340 2.186176 0.000000 6 H 3.743786 1.108867 2.186177 3.365340 4.850961 7 H 3.424184 2.227139 1.097573 2.160565 4.318808 8 H 2.227139 3.424184 2.160565 1.097573 2.490401 9 C 1.825130 2.704203 2.943110 2.573609 2.378225 10 H 2.347012 3.498469 3.935065 3.469698 2.587350 11 C 2.704201 1.825137 2.573608 2.943108 3.603282 12 H 3.498472 2.347015 3.469696 3.935064 4.368261 13 C 2.675948 3.629047 3.378025 2.886958 2.915275 14 C 3.629037 2.675959 2.886956 3.378016 4.422454 15 O 4.725620 3.263447 3.480813 4.254000 5.572369 16 O 3.263435 4.725630 4.254013 3.480819 3.090771 17 O 3.582104 3.582117 3.307051 3.307045 4.077083 18 C 1.510110 2.509234 2.896292 2.516456 2.206580 19 H 2.176932 3.282298 3.436037 2.952444 2.565749 20 H 2.140800 3.253455 3.858072 3.436850 2.516032 21 C 2.509232 1.510110 2.516456 2.896290 3.501378 22 H 3.282296 2.176932 2.952444 3.436034 4.205801 23 H 3.253454 2.140800 3.436850 3.858070 4.168489 6 7 8 9 10 6 H 0.000000 7 H 2.490402 0.000000 8 H 4.318808 2.566503 0.000000 9 C 3.603283 3.851207 3.309823 0.000000 10 H 4.368257 4.902228 4.180680 1.105053 0.000000 11 C 2.378230 3.309821 3.851204 1.510562 2.253548 12 H 2.587348 4.180674 4.902226 2.253549 2.553579 13 C 4.422467 3.996102 3.180825 1.506570 2.213893 14 C 2.915292 3.180822 3.996090 2.390303 3.274600 15 O 3.090792 3.425208 4.806891 3.600893 4.456418 16 O 5.572383 4.806909 3.425217 2.504383 2.922792 17 O 4.077102 3.585942 3.585933 2.399021 3.270695 18 C 3.501379 3.973033 3.445982 2.597618 2.772365 19 H 4.205803 4.422921 3.699527 3.634926 3.778967 20 H 4.168489 4.950328 4.319916 2.672505 2.381742 21 C 2.206580 3.445983 3.973030 3.008161 3.402425 22 H 2.565750 3.699529 4.422917 4.083007 4.486279 23 H 2.516031 4.319916 4.950326 3.252986 3.389295 11 12 13 14 15 11 C 0.000000 12 H 1.105053 0.000000 13 C 2.390304 3.274600 0.000000 14 C 1.506570 2.213894 2.279812 0.000000 15 O 2.504384 2.922795 3.405251 1.221508 0.000000 16 O 3.600894 4.456417 1.221508 3.405251 4.431792 17 O 2.399022 3.270695 1.405492 1.405492 2.229407 18 C 3.008166 3.402435 3.884930 4.308841 5.306063 19 H 4.083011 4.486289 4.800138 5.316083 6.271233 20 H 3.252990 3.389307 4.076373 4.669916 5.729221 21 C 2.597625 2.772375 4.308841 3.884939 4.626263 22 H 3.634933 3.778977 5.316082 4.800148 5.402070 23 H 2.672513 2.381756 4.669915 4.076385 4.767873 16 17 18 19 20 16 O 0.000000 17 O 2.229408 0.000000 18 C 4.626251 4.669218 0.000000 19 H 5.402056 5.613015 1.120932 0.000000 20 H 4.767855 5.011141 1.123300 1.802325 0.000000 21 C 5.306060 4.669223 1.523545 2.178179 2.175085 22 H 6.271230 5.613021 2.178179 2.289382 2.908851 23 H 5.729216 5.011148 2.175085 2.908851 2.277052 21 22 23 21 C 0.000000 22 H 1.120932 0.000000 23 H 1.123300 1.802325 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): 1.2796089 0.8793678 0.6613384 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9826037180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.104402858911 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 -0.042785027 -0.015104538 -0.036908430 2 6 -0.042785445 0.015104633 -0.036908165 3 6 -0.001260964 0.002251680 0.000434555 4 6 -0.001261177 -0.002251519 0.000434304 5 1 -0.001086937 -0.000860462 -0.000875668 6 1 -0.001086982 0.000860464 -0.000875647 7 1 0.003809521 -0.000850718 0.000791376 8 1 0.003809460 0.000850761 0.000791334 9 6 0.038066203 0.012048701 0.037990019 10 1 -0.001377457 -0.002170795 0.000114892 11 6 0.038066486 -0.012048650 0.037989728 12 1 -0.001377481 0.002170854 0.000114862 13 6 0.006904160 0.000089242 0.004520160 14 6 0.006904459 -0.000089293 0.004520216 15 8 -0.001171498 0.002434891 -0.002558373 16 8 -0.001171657 -0.002434876 -0.002558275 17 8 0.003399056 -0.000000076 -0.009960173 18 6 -0.002768904 -0.000049866 -0.000432184 19 1 -0.001627263 0.000519531 0.001942501 20 1 0.001598936 -0.000058380 -0.000038582 21 6 -0.002769111 0.000049632 -0.000432315 22 1 -0.001627273 -0.000519603 0.001942460 23 1 0.001598894 0.000058387 -0.000038596 ------------------------------------------------------------------- Cartesian Forces: Max 0.042785445 RMS 0.013878210 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 = 0.001619278 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32919 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250617 1.312844 0.155927 2 6 0 1.250628 -1.312848 0.155915 3 6 0 0.919825 -0.674040 1.441825 4 6 0 0.919820 0.674021 1.441831 5 1 0 1.206676 2.422045 0.161648 6 1 0 1.206695 -2.422048 0.161622 7 1 0 0.567788 -1.286757 2.281090 8 1 0 0.567782 1.286727 2.281103 9 6 0 -0.069523 0.759167 -0.914419 10 1 0 0.115191 1.268375 -1.879519 11 6 0 -0.069524 -0.759165 -0.914424 12 1 0 0.115186 -1.268370 -1.879525 13 6 0 -1.369653 1.139935 -0.248786 14 6 0 -1.369654 -1.139933 -0.248788 15 8 0 -1.870329 -2.215264 0.042771 16 8 0 -1.870326 2.215267 0.042774 17 8 0 -2.064964 0.000001 0.188276 18 6 0 2.483433 0.761757 -0.527567 19 1 0 3.417194 1.146791 -0.042616 20 1 0 2.485898 1.138394 -1.585761 21 6 0 2.483439 -0.761742 -0.527574 22 1 0 3.417203 -1.146773 -0.042626 23 1 0 2.485907 -1.138370 -1.585772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.625691 0.000000 3 C 2.389700 1.473455 0.000000 4 C 1.473456 2.389699 1.348060 0.000000 5 H 1.110085 3.735155 3.362570 2.185577 0.000000 6 H 3.735155 1.110085 2.185577 3.362570 4.844093 7 H 3.426441 2.232335 1.097141 2.161696 4.319193 8 H 2.232336 3.426440 2.161696 1.097141 2.487815 9 C 1.787448 2.679861 2.929979 2.556945 2.356219 10 H 2.331139 3.477775 3.930869 3.468725 2.586244 11 C 2.679859 1.787454 2.556944 2.929977 3.592591 12 H 3.477777 2.331142 3.468723 3.930868 4.356248 13 C 2.656973 3.611897 3.374963 2.883912 2.906842 14 C 3.611887 2.656984 2.883910 3.374954 4.415158 15 O 4.711757 3.250774 3.481046 4.253266 5.566572 16 O 3.250763 4.711767 4.253279 3.481052 3.086233 17 O 3.566185 3.566198 3.306762 3.306756 4.070704 18 C 1.513504 2.508174 2.895667 2.516170 2.204922 19 H 2.181983 3.283785 3.428679 2.943463 2.560153 20 H 2.142389 3.250832 3.860541 3.440140 2.517460 21 C 2.508172 1.513504 2.516170 2.895665 3.498806 22 H 3.283783 2.181982 2.943462 3.428677 4.202929 23 H 3.250831 2.142388 3.440139 3.860540 4.167308 6 7 8 9 10 6 H 0.000000 7 H 2.487817 0.000000 8 H 4.319193 2.573484 0.000000 9 C 3.592593 3.847499 3.300885 0.000000 10 H 4.356244 4.903490 4.185206 1.106720 0.000000 11 C 2.356224 3.300883 3.847496 1.518332 2.253097 12 H 2.586242 4.185201 4.903488 2.253098 2.536744 13 C 4.415170 4.005344 3.189912 1.509434 2.209196 14 C 2.906859 3.189909 4.005332 2.395827 3.265577 15 O 3.086254 3.437530 4.818553 3.606433 4.446710 16 O 5.566586 4.818572 3.437539 2.505861 2.921316 17 O 4.070723 3.600972 3.600963 2.402926 3.261536 18 C 3.498808 3.969213 3.440050 2.582101 2.773627 19 H 4.202931 4.409181 3.679457 3.614898 3.780505 20 H 4.167308 4.951065 4.319007 2.669211 2.392372 21 C 2.204922 3.440051 3.969211 2.996736 3.399666 22 H 2.560154 3.679459 4.409177 4.068155 4.484462 23 H 2.517459 4.319007 4.951063 3.252934 3.391018 11 12 13 14 15 11 C 0.000000 12 H 1.106720 0.000000 13 C 2.395827 3.265576 0.000000 14 C 1.509434 2.209197 2.279868 0.000000 15 O 2.505862 2.921319 3.404856 1.221483 0.000000 16 O 3.606433 4.446708 1.221483 3.404856 4.430531 17 O 2.402927 3.261536 1.404966 1.404966 2.228554 18 C 2.996740 3.399676 3.881624 4.305859 5.305015 19 H 4.068160 4.484472 4.791290 5.309004 6.266467 20 H 3.252939 3.391030 4.080782 4.673709 5.733747 21 C 2.582108 2.773637 4.305858 3.881633 4.625290 22 H 3.614905 3.780516 5.309004 4.791299 5.395087 23 H 2.669220 2.392385 4.673708 4.080794 4.773745 16 17 18 19 20 16 O 0.000000 17 O 2.228555 0.000000 18 C 4.625278 4.666970 0.000000 19 H 5.395072 5.605577 1.120419 0.000000 20 H 4.773727 5.015325 1.123227 1.802410 0.000000 21 C 5.305012 4.666975 1.523499 2.179353 2.174922 22 H 6.266464 5.605583 2.179353 2.293563 2.910426 23 H 5.733743 5.015332 2.174922 2.910427 2.276763 21 22 23 21 C 0.000000 22 H 1.120419 0.000000 23 H 1.123227 1.802410 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): 1.2828924 0.8823226 0.6627205 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3747372049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.113287188188 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043184905 -0.015317147 -0.036628602 2 6 -0.043185482 0.015317297 -0.036628441 3 6 -0.000981610 0.001813437 -0.000448953 4 6 -0.000981815 -0.001813264 -0.000449194 5 1 -0.001202610 -0.000901116 -0.000978310 6 1 -0.001202660 0.000901121 -0.000978292 7 1 0.003921048 -0.000866289 0.000686703 8 1 0.003920989 0.000866336 0.000686662 9 6 0.037899024 0.011331611 0.038439505 10 1 -0.001087746 -0.002162562 0.000384051 11 6 0.037899427 -0.011331609 0.038439312 12 1 -0.001087766 0.002162619 0.000384026 13 6 0.007634610 0.000071691 0.005209695 14 6 0.007634928 -0.000071751 0.005209754 15 8 -0.001137041 0.002620840 -0.002896064 16 8 -0.001137215 -0.002620826 -0.002895967 17 8 0.003600959 -0.000000081 -0.010742279 18 6 -0.003537767 -0.000075733 -0.000483167 19 1 -0.001799301 0.000529090 0.002090905 20 1 0.001676143 -0.000018734 -0.000004450 21 6 -0.003537996 0.000075494 -0.000483295 22 1 -0.001799314 -0.000529166 0.002090866 23 1 0.001676101 0.000018742 -0.000004464 ------------------------------------------------------------------- Cartesian Forces: Max 0.043185482 RMS 0.013939274 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= -0.0026773842 Current lowest Hessian eigenvalue = 0.0002580911 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 = 0.001435526 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58800 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236256 1.307747 0.143834 2 6 0 1.236267 -1.307751 0.143822 3 6 0 0.919552 -0.673478 1.441534 4 6 0 0.919548 0.673459 1.441541 5 1 0 1.201703 2.418486 0.157595 6 1 0 1.201722 -2.418489 0.157570 7 1 0 0.583462 -1.290307 2.283751 8 1 0 0.583455 1.290277 2.283764 9 6 0 -0.057013 0.762804 -0.901595 10 1 0 0.111443 1.259979 -1.877809 11 6 0 -0.057014 -0.762803 -0.901600 12 1 0 0.111439 -1.259974 -1.877816 13 6 0 -1.367001 1.139958 -0.246942 14 6 0 -1.367002 -1.139956 -0.246944 15 8 0 -1.870606 -2.214589 0.042007 16 8 0 -1.870604 2.214591 0.042009 17 8 0 -2.064040 0.000001 0.185501 18 6 0 2.482127 0.761725 -0.527731 19 1 0 3.409810 1.148907 -0.034030 20 1 0 2.492665 1.138415 -1.585744 21 6 0 2.482133 -0.761711 -0.527738 22 1 0 3.409819 -1.148889 -0.034041 23 1 0 2.492673 -1.138391 -1.585754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.615498 0.000000 3 C 2.389473 1.478738 0.000000 4 C 1.478739 2.389472 1.346937 0.000000 5 H 1.111361 3.726422 3.359814 2.184776 0.000000 6 H 3.726422 1.111361 2.184776 3.359814 4.836975 7 H 3.428596 2.237354 1.096706 2.163019 4.319480 8 H 2.237355 3.428595 2.163018 1.096706 2.485091 9 C 1.749980 2.655686 2.916649 2.540066 2.333995 10 H 2.313985 3.456220 3.925472 3.466283 2.583346 11 C 2.655684 1.749986 2.540066 2.916646 3.581460 12 H 3.456222 2.313988 3.466281 3.925472 4.343114 13 C 2.637766 3.594577 3.371621 2.880434 2.897676 14 C 3.594567 2.637777 2.880432 3.371612 4.407313 15 O 4.697853 3.238115 3.481190 4.252585 5.560380 16 O 3.238104 4.697862 4.252597 3.481195 3.081234 17 O 3.550196 3.550209 3.306511 3.306505 4.063856 18 C 1.517015 2.507166 2.894729 2.515448 2.203183 19 H 2.186596 3.284979 3.420492 2.933388 2.554269 20 H 2.144452 3.248640 3.862907 3.443157 2.518808 21 C 2.507165 1.517015 2.515448 2.894727 3.496117 22 H 3.284977 2.186595 2.933388 3.420489 4.199841 23 H 3.248638 2.144452 3.443157 3.862905 4.166202 6 7 8 9 10 6 H 0.000000 7 H 2.485093 0.000000 8 H 4.319480 2.580585 0.000000 9 C 3.581462 3.843423 3.291647 0.000000 10 H 4.343110 4.903605 4.188365 1.108401 0.000000 11 C 2.333999 3.291645 3.843420 1.525607 2.252334 12 H 2.583344 4.188360 4.903603 2.252335 2.519953 13 C 4.407325 4.014337 3.198648 1.512246 2.204525 14 C 2.897692 3.198646 4.014325 2.401070 3.256564 15 O 3.081255 3.449952 4.830319 3.611700 4.436985 16 O 5.560393 4.830337 3.449960 2.507427 2.919845 17 O 4.063874 3.616188 3.616179 2.406617 3.252310 18 C 3.496118 3.964871 3.433487 2.566516 2.773285 19 H 4.199843 4.394328 3.657928 3.594524 3.780354 20 H 4.166202 4.951438 4.317550 2.666458 2.402144 21 C 2.203183 3.433488 3.964868 2.985159 3.395599 22 H 2.554270 3.657930 4.394324 4.052918 4.481228 23 H 2.518807 4.317550 4.951436 3.253231 3.392304 11 12 13 14 15 11 C 0.000000 12 H 1.108401 0.000000 13 C 2.401071 3.256564 0.000000 14 C 1.512246 2.204526 2.279914 0.000000 15 O 2.507428 2.919848 3.404423 1.221452 0.000000 16 O 3.611701 4.436984 1.221452 3.404423 4.429180 17 O 2.406618 3.252310 1.404411 1.404412 2.227648 18 C 2.985164 3.395609 3.877847 4.302445 5.303710 19 H 4.052922 4.481239 4.781562 5.301147 6.261125 20 H 3.253236 3.392316 4.085268 4.677648 5.738496 21 C 2.566523 2.773295 4.302444 3.877855 4.624046 22 H 3.594531 3.780365 5.301147 4.781572 5.387429 23 H 2.666466 2.402157 4.677647 4.085280 4.779751 16 17 18 19 20 16 O 0.000000 17 O 2.227649 0.000000 18 C 4.624034 4.664393 0.000000 19 H 5.387415 5.597429 1.119931 0.000000 20 H 4.779733 5.019647 1.123119 1.802521 0.000000 21 C 5.303707 4.664398 1.523437 2.180549 2.174848 22 H 6.261122 5.597435 2.180548 2.297796 2.912166 23 H 5.738492 5.019653 2.174848 2.912167 2.276805 21 22 23 21 C 0.000000 22 H 1.119931 0.000000 23 H 1.123119 1.802521 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): 1.2863061 0.8853876 0.6641476 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7901606006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.122110784294 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 -0.042368312 -0.015001112 -0.035397103 2 6 -0.042369091 0.015001341 -0.035397094 3 6 -0.000661888 0.001438936 -0.001238359 4 6 -0.000662077 -0.001438750 -0.001238580 5 1 -0.001293029 -0.000907882 -0.001055855 6 1 -0.001293085 0.000907893 -0.001055840 7 1 0.003982476 -0.000867763 0.000571568 8 1 0.003982418 0.000867812 0.000571531 9 6 0.036585898 0.010379553 0.037868741 10 1 -0.000819196 -0.002122151 0.000601439 11 6 0.036586454 -0.010379619 0.037868690 12 1 -0.000819210 0.002122205 0.000601422 13 6 0.008229335 0.000060262 0.005816175 14 6 0.008229667 -0.000060328 0.005816242 15 8 -0.001074356 0.002763336 -0.003203767 16 8 -0.001074543 -0.002763326 -0.003203671 17 8 0.003778617 -0.000000090 -0.011401462 18 6 -0.004249361 -0.000097415 -0.000505348 19 1 -0.001944162 0.000523979 0.002207062 20 1 0.001723644 0.000024041 0.000036335 21 6 -0.004249617 0.000097172 -0.000505474 22 1 -0.001944181 -0.000524059 0.002207027 23 1 0.001723602 -0.000024033 0.000036320 ------------------------------------------------------------------- Cartesian Forces: Max 0.042369091 RMS 0.013627040 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 = 0.001400401 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84682 # 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 1.302678 0.131913 2 6 0 1.221903 -1.302681 0.131902 3 6 0 0.919390 -0.673020 1.440977 4 6 0 0.919386 0.673000 1.440984 5 1 0 1.196241 2.414850 0.153138 6 1 0 1.196259 -2.414854 0.153112 7 1 0 0.599844 -1.293965 2.286033 8 1 0 0.599837 1.293935 2.286046 9 6 0 -0.044723 0.766197 -0.888706 10 1 0 0.108601 1.251505 -1.875241 11 6 0 -0.044724 -0.766196 -0.888711 12 1 0 0.108597 -1.251500 -1.875248 13 6 0 -1.364077 1.139980 -0.244838 14 6 0 -1.364078 -1.139978 -0.244840 15 8 0 -1.870875 -2.213859 0.041139 16 8 0 -1.870872 2.213862 0.041142 17 8 0 -2.063043 0.000001 0.182472 18 6 0 2.480541 0.761687 -0.527903 19 1 0 3.401646 1.151045 -0.024727 20 1 0 2.499805 1.138620 -1.585551 21 6 0 2.480547 -0.761672 -0.527910 22 1 0 3.401655 -1.151028 -0.024737 23 1 0 2.499813 -1.138596 -1.585561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605358 0.000000 3 C 2.389254 1.483801 0.000000 4 C 1.483802 2.389253 1.346020 0.000000 5 H 1.112671 3.717680 3.357099 2.183858 0.000000 6 H 3.717680 1.112671 2.183859 3.357099 4.829704 7 H 3.430703 2.242167 1.096267 2.164525 4.319750 8 H 2.242168 3.430702 2.164525 1.096267 2.482225 9 C 1.712831 2.631775 2.903151 2.523024 2.311599 10 H 2.295802 3.433938 3.918990 3.462570 2.578886 11 C 2.631773 1.712837 2.523023 2.903149 3.569943 12 H 3.433940 2.295805 3.462568 3.918989 4.328908 13 C 2.618330 3.577124 3.367962 2.876503 2.887717 14 C 3.577115 2.618340 2.876501 3.367952 4.398911 15 O 4.683960 3.225485 3.481280 4.251950 5.553800 16 O 3.225475 4.683969 4.251963 3.481286 3.075731 17 O 3.534165 3.534177 3.306312 3.306306 4.056512 18 C 1.520601 2.506218 2.893452 2.514277 2.201408 19 H 2.190629 3.285816 3.411318 2.922062 2.548068 20 H 2.147012 3.246941 3.865181 3.445931 2.520135 21 C 2.506216 1.520601 2.514277 2.893450 3.493360 22 H 3.285814 2.190629 2.922062 3.411316 4.196543 23 H 3.246940 2.147011 3.445930 3.865179 4.165256 6 7 8 9 10 6 H 0.000000 7 H 2.482227 0.000000 8 H 4.319750 2.587900 0.000000 9 C 3.569945 3.839102 3.282228 0.000000 10 H 4.328903 4.902748 4.190397 1.110082 0.000000 11 C 2.311603 3.282226 3.839099 1.532393 2.251192 12 H 2.578885 4.190392 4.902746 2.251193 2.503005 13 C 4.398923 4.023230 3.207185 1.514918 2.199872 14 C 2.887733 3.207183 4.023218 2.405985 3.247489 15 O 3.075751 3.462687 4.842380 3.616653 4.427142 16 O 5.553813 4.842398 3.462696 2.509018 2.918385 17 O 4.056530 3.631843 3.631834 2.409999 3.242913 18 C 3.493361 3.959919 3.426171 2.550914 2.771524 19 H 4.196545 4.378102 3.634587 3.573798 3.778709 20 H 4.165256 4.951412 4.315468 2.664379 2.411331 21 C 2.201408 3.426172 3.959917 2.973474 3.390326 22 H 2.548069 3.634588 4.378099 4.037291 4.476688 23 H 2.520134 4.315468 4.951410 3.253999 3.393286 11 12 13 14 15 11 C 0.000000 12 H 1.110082 0.000000 13 C 2.405986 3.247488 0.000000 14 C 1.514918 2.199872 2.279958 0.000000 15 O 2.509019 2.918387 3.403948 1.221412 0.000000 16 O 3.616654 4.427141 1.221412 3.403949 4.427721 17 O 2.410000 3.242913 1.403816 1.403816 2.226675 18 C 2.973478 3.390336 3.873542 4.298552 5.302123 19 H 4.037295 4.476698 4.770816 5.292387 6.255109 20 H 3.254003 3.393298 4.089877 4.681784 5.743525 21 C 2.550920 2.771534 4.298552 3.873550 4.622503 22 H 3.573804 3.778719 5.292387 4.770826 5.378989 23 H 2.664386 2.411344 4.681783 4.089889 4.785944 16 17 18 19 20 16 O 0.000000 17 O 2.226675 0.000000 18 C 4.622491 4.661433 0.000000 19 H 5.378974 5.588440 1.119473 0.000000 20 H 4.785926 5.024136 1.122973 1.802677 0.000000 21 C 5.302120 4.661438 1.523359 2.181766 2.174876 22 H 6.255107 5.588446 2.181766 2.302073 2.914097 23 H 5.743520 5.024142 2.174876 2.914097 2.277216 21 22 23 21 C 0.000000 22 H 1.119473 0.000000 23 H 1.122973 1.802677 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): 1.2898403 0.8885679 0.6656227 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2290950742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.130617384965 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 -0.040059645 -0.014033965 -0.032998895 2 6 -0.040060640 0.014034289 -0.032999068 3 6 -0.000284613 0.001111448 -0.001902666 4 6 -0.000284781 -0.001111248 -0.001902855 5 1 -0.001350577 -0.000871608 -0.001102099 6 1 -0.001350639 0.000871626 -0.001102088 7 1 0.003985911 -0.000850886 0.000450958 8 1 0.003985855 0.000850935 0.000450925 9 6 0.033871868 0.009107951 0.036026017 10 1 -0.000582075 -0.002043621 0.000753697 11 6 0.033872577 -0.009108092 0.036026132 12 1 -0.000582083 0.002043668 0.000753690 13 6 0.008635306 0.000059634 0.006313974 14 6 0.008635659 -0.000059713 0.006314057 15 8 -0.000988020 0.002848149 -0.003467663 16 8 -0.000988218 -0.002848144 -0.003467565 17 8 0.003905161 -0.000000099 -0.011903440 18 6 -0.004866009 -0.000111806 -0.000487284 19 1 -0.002050125 0.000500030 0.002281891 20 1 0.001735788 0.000068978 0.000083924 21 6 -0.004866299 0.000111560 -0.000487411 22 1 -0.002050151 -0.000500116 0.002281861 23 1 0.001735749 -0.000068970 0.000083907 ------------------------------------------------------------------- Cartesian Forces: Max 0.040060640 RMS 0.012853849 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 = 0.001534421 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10563 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207568 1.297705 0.120194 2 6 0 1.207579 -1.297708 0.120182 3 6 0 0.919373 -0.672642 1.440155 4 6 0 0.919368 0.672623 1.440161 5 1 0 1.190185 2.411202 0.148211 6 1 0 1.190203 -2.411206 0.148185 7 1 0 0.617370 -1.297797 2.287979 8 1 0 0.617363 1.297768 2.287992 9 6 0 -0.032768 0.769316 -0.875763 10 1 0 0.106500 1.242810 -1.871947 11 6 0 -0.032769 -0.769314 -0.875768 12 1 0 0.106495 -1.242805 -1.871954 13 6 0 -1.360817 1.140006 -0.242408 14 6 0 -1.360818 -1.140004 -0.242411 15 8 0 -1.871138 -2.213059 0.040138 16 8 0 -1.871135 2.213062 0.040141 17 8 0 -2.061945 0.000001 0.179092 18 6 0 2.478623 0.761641 -0.528071 19 1 0 3.392504 1.153196 -0.014465 20 1 0 2.507466 1.139049 -1.585126 21 6 0 2.478629 -0.761627 -0.528078 22 1 0 3.392513 -1.153180 -0.014475 23 1 0 2.507475 -1.139024 -1.585137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595413 0.000000 3 C 2.389063 1.488657 0.000000 4 C 1.488658 2.389062 1.345265 0.000000 5 H 1.113985 3.709057 3.354483 2.182919 0.000000 6 H 3.709057 1.113985 2.182920 3.354483 4.822408 7 H 3.432821 2.246707 1.095824 2.166230 4.320116 8 H 2.246707 3.432820 2.166230 1.095824 2.479219 9 C 1.676174 2.608248 2.889514 2.505877 2.289089 10 H 2.276838 3.411039 3.911488 3.457735 2.573043 11 C 2.608246 1.676180 2.505876 2.889511 3.558066 12 H 3.411041 2.276841 3.457733 3.911487 4.313608 13 C 2.598645 3.559576 3.363923 2.872061 2.876827 14 C 3.559567 2.598654 2.872059 3.363913 4.389905 15 O 4.670151 3.212907 3.481362 4.251370 5.546816 16 O 3.212897 4.670160 4.251383 3.481368 3.069629 17 O 3.518128 3.518139 3.306204 3.306198 4.048604 18 C 1.524202 2.505335 2.891772 2.512596 2.199655 19 H 2.193845 3.286177 3.400879 2.909173 2.541506 20 H 2.150121 3.245854 3.867375 3.448474 2.521520 21 C 2.505334 1.524202 2.512596 2.891770 3.490601 22 H 3.286176 2.193845 2.909173 3.400877 4.193034 23 H 3.245852 2.150121 3.448474 3.867373 4.164595 6 7 8 9 10 6 H 0.000000 7 H 2.479221 0.000000 8 H 4.320116 2.595565 0.000000 9 C 3.558068 3.834697 3.272809 0.000000 10 H 4.313604 4.901088 4.191551 1.111744 0.000000 11 C 2.289093 3.272808 3.834694 1.538630 2.249537 12 H 2.573042 4.191546 4.901086 2.249537 2.485615 13 C 4.389917 4.032241 3.215744 1.517321 2.195218 14 C 2.876843 3.215743 4.032229 2.410468 3.238243 15 O 3.069649 3.476085 4.855037 3.621193 4.417030 16 O 5.546829 4.855056 3.476093 2.510553 2.916935 17 O 4.048622 3.648344 3.648335 2.412908 3.233186 18 C 3.490602 3.954199 3.417885 2.535357 2.768483 19 H 4.193035 4.360044 3.608825 3.552701 3.775724 20 H 4.164596 4.950922 4.312624 2.663210 2.420263 21 C 2.199655 3.417886 3.954196 2.961720 3.383895 22 H 2.541507 3.608826 4.360041 4.021238 4.470889 23 H 2.521518 4.312625 4.950920 3.255427 3.394124 11 12 13 14 15 11 C 0.000000 12 H 1.111744 0.000000 13 C 2.410469 3.238242 0.000000 14 C 1.517322 2.195219 2.280010 0.000000 15 O 2.510554 2.916937 3.403426 1.221355 0.000000 16 O 3.621194 4.417029 1.221355 3.403426 4.426121 17 O 2.412909 3.233186 1.403159 1.403159 2.225613 18 C 2.961724 3.383905 3.868600 4.294085 5.300201 19 H 4.021242 4.470899 4.758802 5.282499 6.248246 20 H 3.255432 3.394136 4.094693 4.686213 5.748938 21 C 2.535363 2.768493 4.294084 3.868608 4.620606 22 H 3.552708 3.775734 5.282499 4.758810 5.369576 23 H 2.663218 2.420276 4.686212 4.094704 4.792423 16 17 18 19 20 16 O 0.000000 17 O 2.225613 0.000000 18 C 4.620594 4.657997 0.000000 19 H 5.369562 5.578381 1.119055 0.000000 20 H 4.792405 5.028858 1.122780 1.802906 0.000000 21 C 5.300197 4.658001 1.523268 2.183006 2.175029 22 H 6.248244 5.578387 2.183005 2.306376 2.916258 23 H 5.748933 5.028864 2.175029 2.916258 2.278073 21 22 23 21 C 0.000000 22 H 1.119055 0.000000 23 H 1.122780 1.802906 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): 1.2934926 0.8918786 0.6671530 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6931200871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.138497004726 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 -0.035989919 -0.012297081 -0.029229939 2 6 -0.035991103 0.012297498 -0.029230294 3 6 0.000175730 0.000816567 -0.002402236 4 6 0.000175594 -0.000816353 -0.002402382 5 1 -0.001364608 -0.000782112 -0.001108216 6 1 -0.001364677 0.000782137 -0.001108213 7 1 0.003916422 -0.000807908 0.000329908 8 1 0.003916368 0.000807956 0.000329882 9 6 0.029521825 0.007443510 0.032654668 10 1 -0.000386132 -0.001915941 0.000826679 11 6 0.029522648 -0.007443714 0.032654946 12 1 -0.000386132 0.001915979 0.000826685 13 6 0.008777849 0.000074959 0.006664224 14 6 0.008778221 -0.000075050 0.006664328 15 8 -0.000883538 0.002851931 -0.003667304 16 8 -0.000883747 -0.002851934 -0.003667205 17 8 0.003934736 -0.000000111 -0.012191718 18 6 -0.005338232 -0.000113295 -0.000411032 19 1 -0.002099769 0.000450613 0.002300684 20 1 0.001703434 0.000114919 0.000138528 21 6 -0.005338561 0.000113047 -0.000411164 22 1 -0.002099806 -0.000450704 0.002300661 23 1 0.001703398 -0.000114912 0.000138511 ------------------------------------------------------------------- Cartesian Forces: Max 0.035991103 RMS 0.011537506 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 = 0.001895290 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36443 # 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 1.292946 0.108739 2 6 0 1.193369 -1.292949 0.108727 3 6 0 0.919576 -0.672332 1.439043 4 6 0 0.919572 0.672312 1.439049 5 1 0 1.183347 2.407649 0.142688 6 1 0 1.183365 -2.407652 0.142662 7 1 0 0.636768 -1.301892 2.289649 8 1 0 0.636761 1.301863 2.289661 9 6 0 -0.021346 0.772081 -0.862791 10 1 0 0.104967 1.233696 -1.868042 11 6 0 -0.021347 -0.772080 -0.862795 12 1 0 0.104963 -1.233690 -1.868049 13 6 0 -1.357110 1.140047 -0.239528 14 6 0 -1.357111 -1.140045 -0.239531 15 8 0 -1.871403 -2.212164 0.038946 16 8 0 -1.871401 2.212167 0.038949 17 8 0 -2.060709 0.000001 0.175190 18 6 0 2.476273 0.761592 -0.528212 19 1 0 3.382051 1.155324 -0.002831 20 1 0 2.515902 1.139778 -1.584367 21 6 0 2.476278 -0.761578 -0.528219 22 1 0 3.382059 -1.155307 -0.002841 23 1 0 2.515910 -1.139753 -1.584378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.585896 0.000000 3 C 2.388929 1.493275 0.000000 4 C 1.493276 2.388928 1.344644 0.000000 5 H 1.115265 3.700768 3.352073 2.182092 0.000000 6 H 3.700768 1.115264 2.182092 3.352073 4.815302 7 H 3.435018 2.250845 1.095380 2.168174 4.320751 8 H 2.250845 3.435017 2.168174 1.095380 2.476089 9 C 1.640330 2.585292 2.875779 2.488725 2.266574 10 H 2.257382 3.387650 3.902991 3.451896 2.565951 11 C 2.585290 1.640334 2.488724 2.875776 3.545837 12 H 3.387652 2.257384 3.451895 3.902990 4.297130 13 C 2.578675 3.541991 3.359407 2.866998 2.864756 14 C 3.541982 2.578684 2.866996 3.359398 4.380200 15 O 4.656548 3.200415 3.481511 4.250887 5.539399 16 O 3.200405 4.656557 4.250900 3.481517 3.062753 17 O 3.502155 3.502166 3.306276 3.306270 4.040016 18 C 1.527714 2.504530 2.889556 2.510260 2.198015 19 H 2.195850 3.285850 3.388673 2.894153 2.534521 20 H 2.153877 3.245585 3.869497 3.450774 2.523078 21 C 2.504529 1.527714 2.510260 2.889554 3.487949 22 H 3.285849 2.195850 2.894153 3.388671 4.189293 23 H 3.245583 2.153877 3.450774 3.869495 4.164438 6 7 8 9 10 6 H 0.000000 7 H 2.476091 0.000000 8 H 4.320751 2.603755 0.000000 9 C 3.545838 3.830451 3.263699 0.000000 10 H 4.297126 4.898817 4.192130 1.113361 0.000000 11 C 2.266577 3.263697 3.830447 1.544161 2.247134 12 H 2.565950 4.192126 4.898815 2.247135 2.467385 13 C 4.380211 4.041702 3.224672 1.519250 2.190547 14 C 2.864771 3.224670 4.041689 2.414321 3.228679 15 O 3.062773 3.490728 4.868777 3.625129 4.406427 16 O 5.539411 4.868796 3.490735 2.511908 2.915485 17 O 4.040033 3.666367 3.666358 2.415060 3.222880 18 C 3.487950 3.947414 3.408241 2.519951 2.764257 19 H 4.189295 4.339349 3.579611 3.531221 3.771529 20 H 4.164438 4.949838 4.308775 2.663363 2.429383 21 C 2.198015 3.408242 3.947412 2.949945 3.376293 22 H 2.534521 3.579612 4.339346 4.004686 4.463815 23 H 2.523076 4.308775 4.949836 3.257832 3.395051 11 12 13 14 15 11 C 0.000000 12 H 1.113361 0.000000 13 C 2.414323 3.228678 0.000000 14 C 1.519251 2.190548 2.280092 0.000000 15 O 2.511910 2.915487 3.402847 1.221264 0.000000 16 O 3.625130 4.406425 1.221264 3.402847 4.424331 17 O 2.415061 3.222879 1.402408 1.402408 2.224427 18 C 2.949949 3.376303 3.862822 4.288868 5.297847 19 H 4.004690 4.463825 4.745093 5.271091 6.240233 20 H 3.257836 3.395063 4.099856 4.691099 5.754920 21 C 2.519957 2.764267 4.288868 3.862829 4.618248 22 H 3.531226 3.771539 5.271091 4.745102 5.358877 23 H 2.663370 2.429395 4.691097 4.099866 4.799351 16 17 18 19 20 16 O 0.000000 17 O 2.224428 0.000000 18 C 4.618236 4.653923 0.000000 19 H 5.358863 5.566875 1.118698 0.000000 20 H 4.799333 5.033935 1.122523 1.803251 0.000000 21 C 5.297844 4.653928 1.523169 2.184254 2.175355 22 H 6.240230 5.566881 2.184254 2.310631 2.918710 23 H 5.754916 5.033941 2.175355 2.918710 2.279531 21 22 23 21 C 0.000000 22 H 1.118698 0.000000 23 H 1.122523 1.803251 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): 1.2972659 0.8953481 0.6687506 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1853192723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.145396545166 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 -0.029968550 -0.009708968 -0.023957915 2 6 -0.029969824 0.009709447 -0.023958397 3 6 0.000756170 0.000541647 -0.002679816 4 6 0.000756072 -0.000541419 -0.002679909 5 1 -0.001319295 -0.000630094 -0.001060903 6 1 -0.001319371 0.000630125 -0.001060907 7 1 0.003748198 -0.000725609 0.000213949 8 1 0.003748148 0.000725654 0.000213933 9 6 0.023404703 0.005362556 0.027541569 10 1 -0.000242820 -0.001721807 0.000805690 11 6 0.023405536 -0.005362784 0.027541956 12 1 -0.000242814 0.001721835 0.000805705 13 6 0.008543804 0.000111703 0.006800998 14 6 0.008544189 -0.000111810 0.006801124 15 8 -0.000769031 0.002734848 -0.003769082 16 8 -0.000769247 -0.002734866 -0.003768985 17 8 0.003789000 -0.000000122 -0.012169777 18 6 -0.005592704 -0.000092459 -0.000248529 19 1 -0.002066297 0.000365887 0.002238868 20 1 0.001611793 0.000159649 0.000200129 21 6 -0.005593073 0.000092212 -0.000248668 22 1 -0.002066346 -0.000365982 0.002238854 23 1 0.001611761 -0.000159644 0.000200111 ------------------------------------------------------------------- Cartesian Forces: Max 0.029969824 RMS 0.009626846 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 = 0.002637859 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62319 # 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 1.179423 1.288632 0.097703 2 6 0 1.179431 -1.288635 0.097691 3 6 0 0.920188 -0.672085 1.437584 4 6 0 0.920183 0.672066 1.437590 5 1 0 1.175397 2.404407 0.136357 6 1 0 1.175415 -2.404410 0.136331 7 1 0 0.659334 -1.306353 2.291144 8 1 0 0.659326 1.306324 2.291157 9 6 0 -0.010849 0.774326 -0.849881 10 1 0 0.103760 1.223892 -1.863664 11 6 0 -0.010849 -0.774325 -0.849885 12 1 0 0.103756 -1.223886 -1.863671 13 6 0 -1.352770 1.140123 -0.235962 14 6 0 -1.352771 -1.140122 -0.235964 15 8 0 -1.871688 -2.211138 0.037455 16 8 0 -1.871686 2.211141 0.037458 17 8 0 -2.059294 0.000001 0.170443 18 6 0 2.473298 0.761548 -0.528266 19 1 0 3.369732 1.157300 0.010901 20 1 0 2.525545 1.140965 -1.583063 21 6 0 2.473303 -0.761535 -0.528273 22 1 0 3.369740 -1.157285 0.010890 23 1 0 2.525553 -1.140941 -1.583073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.577267 0.000000 3 C 2.388911 1.497550 0.000000 4 C 1.497550 2.388909 1.344151 0.000000 5 H 1.116452 3.693247 3.350094 2.181593 0.000000 6 H 3.693247 1.116451 2.181594 3.350093 4.808817 7 H 3.437386 2.254341 1.094946 2.170423 4.321941 8 H 2.254341 3.437385 2.170423 1.094946 2.472909 9 C 1.605981 2.563292 2.862068 2.471802 2.244329 10 H 2.237901 3.364041 3.893523 3.445191 2.557754 11 C 2.563291 1.605984 2.471801 2.862064 3.533297 12 H 3.364044 2.237903 3.445189 3.893522 4.279373 13 C 2.558396 3.524519 3.354280 2.861149 2.851082 14 C 3.524511 2.558404 2.861147 3.354270 4.369661 15 O 4.643415 3.188099 3.481899 4.250622 5.531525 16 O 3.188090 4.643423 4.250635 3.481904 3.054808 17 O 3.486423 3.486433 3.306759 3.306753 4.030578 18 C 1.530937 2.503830 2.886524 2.506943 2.196646 19 H 2.195960 3.284440 3.373773 2.875967 2.527077 20 H 2.158431 3.246523 3.871515 3.452738 2.524992 21 C 2.503828 1.530937 2.506943 2.886522 3.485610 22 H 3.284439 2.195960 2.875966 3.373770 4.185276 23 H 3.246521 2.158431 3.452737 3.871513 4.165195 6 7 8 9 10 6 H 0.000000 7 H 2.472911 0.000000 8 H 4.321941 2.612677 0.000000 9 C 3.533299 3.826802 3.255500 0.000000 10 H 4.279369 4.896247 4.192611 1.114900 0.000000 11 C 2.244331 3.255498 3.826798 1.548650 2.243602 12 H 2.557753 4.192607 4.896245 2.243603 2.447777 13 C 4.369673 4.052169 3.234577 1.520347 2.185844 14 C 2.851096 3.234575 4.052156 2.417179 3.218610 15 O 3.054827 3.507681 4.884439 3.628096 4.395007 16 O 5.531538 4.884458 3.507688 2.512871 2.913986 17 O 4.030595 3.687122 3.687113 2.415940 3.211589 18 C 3.485611 3.939004 3.396530 2.504912 2.758941 19 H 4.185277 4.314552 3.545148 3.509408 3.766298 20 H 4.165196 4.947887 4.303451 2.665572 2.439397 21 C 2.196646 3.396531 3.939002 2.938249 3.367479 22 H 2.527078 3.545149 4.314549 3.987535 4.455399 23 H 2.524991 4.303452 4.947885 3.261772 3.396505 11 12 13 14 15 11 C 0.000000 12 H 1.114900 0.000000 13 C 2.417181 3.218609 0.000000 14 C 1.520348 2.185844 2.280245 0.000000 15 O 2.512872 2.913988 3.402203 1.221110 0.000000 16 O 3.628098 4.395005 1.221110 3.402204 4.422279 17 O 2.415941 3.211588 1.401506 1.401507 2.223065 18 C 2.938253 3.367489 3.855847 4.282591 5.294885 19 H 3.987538 4.455409 4.728981 5.257482 6.230536 20 H 3.261776 3.396517 4.105607 4.696740 5.761800 21 C 2.504917 2.758950 4.282591 3.855854 4.615230 22 H 3.509413 3.766307 5.257483 4.728989 5.346390 23 H 2.665579 2.439409 4.696739 4.105618 4.806991 16 17 18 19 20 16 O 0.000000 17 O 2.223066 0.000000 18 C 4.615219 4.648928 0.000000 19 H 5.346377 5.553298 1.118443 0.000000 20 H 4.806974 5.039576 1.122178 1.803784 0.000000 21 C 5.294882 4.648932 1.523083 2.185457 2.175963 22 H 6.230533 5.553303 2.185457 2.314585 2.921524 23 H 5.761795 5.039582 2.175963 2.921525 2.281906 21 22 23 21 C 0.000000 22 H 1.118443 0.000000 23 H 1.122178 1.803785 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): 1.3011572 0.8990189 0.6704296 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7094907759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.150953008598 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.022039119 -0.006302855 -0.017249597 2 6 -0.022040307 0.006303331 -0.017250096 3 6 0.001509356 0.000275657 -0.002645323 4 6 0.001509303 -0.000275417 -0.002645357 5 1 -0.001190342 -0.000412748 -0.000939609 6 1 -0.001190423 0.000412781 -0.000939620 7 1 0.003436326 -0.000581441 0.000108610 8 1 0.003436283 0.000581480 0.000108605 9 6 0.015676115 0.002970320 0.020624753 10 1 -0.000166774 -0.001435280 0.000678802 11 6 0.015676794 -0.002970493 0.020625136 12 1 -0.000166766 0.001435296 0.000678824 13 6 0.007748020 0.000174202 0.006600959 14 6 0.007748396 -0.000174320 0.006601109 15 8 -0.000659348 0.002425555 -0.003711676 16 8 -0.000659571 -0.002425595 -0.003711580 17 8 0.003327176 -0.000000134 -0.011661358 18 6 -0.005506584 -0.000035064 0.000042588 19 1 -0.001907010 0.000232699 0.002053571 20 1 0.001436281 0.000197627 0.000267634 21 6 -0.005506987 0.000034819 0.000042442 22 1 -0.001907072 -0.000232796 0.002053566 23 1 0.001436253 -0.000197624 0.000267616 ------------------------------------------------------------------- Cartesian Forces: Max 0.022040307 RMS 0.007157034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010168 at pt 19 Maximum DWI gradient std dev = 0.004181367 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 3.88181 # 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 0.087498 2 6 0 1.166179 -1.285303 0.087486 3 6 0 0.921734 -0.671918 1.435680 4 6 0 0.921729 0.671899 1.435686 5 1 0 1.165801 2.401987 0.128927 6 1 0 1.165817 -2.401990 0.128901 7 1 0 0.687534 -1.311196 2.292736 8 1 0 0.687526 1.311168 2.292749 9 6 0 -0.002154 0.775717 -0.837386 10 1 0 0.102351 1.213133 -1.859089 11 6 0 -0.002154 -0.775716 -0.837389 12 1 0 0.102347 -1.213127 -1.859096 13 6 0 -1.347521 1.140285 -0.231259 14 6 0 -1.347521 -1.140283 -0.231261 15 8 0 -1.872044 -2.209951 0.035445 16 8 0 -1.872042 2.209954 0.035447 17 8 0 -2.057710 0.000001 0.164211 18 6 0 2.469326 0.761544 -0.528049 19 1 0 3.354698 1.158689 0.027993 20 1 0 2.537114 1.142956 -1.580729 21 6 0 2.469331 -0.761530 -0.528056 22 1 0 3.354706 -1.158675 0.027982 23 1 0 2.537122 -1.142931 -1.580740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.570604 0.000000 3 C 2.389152 1.501207 0.000000 4 C 1.501208 2.389151 1.343817 0.000000 5 H 1.117455 3.687523 3.349040 2.181834 0.000000 6 H 3.687523 1.117455 2.181834 3.349039 4.803978 7 H 3.440053 2.256745 1.094564 2.173027 4.324181 8 H 2.256745 3.440051 2.173027 1.094564 2.469972 9 C 1.574823 2.543264 2.848867 2.455849 2.223204 10 H 2.219487 3.341117 3.883337 3.438002 2.548825 11 C 2.543263 1.574825 2.455848 2.848863 3.520750 12 H 3.341121 2.219488 3.438001 3.883336 4.260542 13 C 2.537968 3.507672 3.348474 2.854398 2.835210 14 C 3.507664 2.537975 2.854396 3.348464 4.358234 15 O 4.631441 3.176237 3.483016 4.250989 5.523334 16 O 3.176229 4.631448 4.251002 3.483021 3.045342 17 O 3.471496 3.471505 3.308352 3.308346 4.020175 18 C 1.533438 2.503329 2.882028 2.501869 2.195871 19 H 2.192994 3.281197 3.354403 2.852701 2.519374 20 H 2.163962 3.249438 3.873234 3.454001 2.527564 21 C 2.503328 1.533439 2.501869 2.882026 3.484058 22 H 3.281196 2.192995 2.852700 3.354401 4.180886 23 H 3.249436 2.163962 3.454001 3.873232 4.167725 6 7 8 9 10 6 H 0.000000 7 H 2.469973 0.000000 8 H 4.324181 2.622364 0.000000 9 C 3.520751 3.824727 3.249632 0.000000 10 H 4.260538 4.894112 4.194019 1.116303 0.000000 11 C 2.223206 3.249630 3.824723 1.551432 2.238372 12 H 2.548822 4.194016 4.894109 2.238372 2.426260 13 C 4.358245 4.064696 3.246726 1.519971 2.181116 14 C 2.835223 3.246724 4.064683 2.418358 3.207884 15 O 3.045360 3.529103 4.903580 3.629399 4.382351 16 O 5.523346 4.903598 3.529109 2.513037 2.912242 17 O 4.020191 3.712980 3.712970 2.414589 3.198640 18 C 3.484059 3.927831 3.381390 2.490804 2.752848 19 H 4.180888 4.282891 3.502310 3.487694 3.760559 20 H 4.167725 4.944445 4.295707 2.671200 2.451628 21 C 2.195871 3.381390 3.927829 2.926952 3.357608 22 H 2.519375 3.502310 4.282889 3.969791 4.445708 23 H 2.527563 4.295707 4.944443 3.268288 3.399504 11 12 13 14 15 11 C 0.000000 12 H 1.116303 0.000000 13 C 2.418360 3.207883 0.000000 14 C 1.519971 2.181116 2.280568 0.000000 15 O 2.513038 2.912244 3.401519 1.220838 0.000000 16 O 3.629400 4.382349 1.220838 3.401521 4.419905 17 O 2.414591 3.198639 1.400361 1.400362 2.221472 18 C 2.926956 3.357618 3.847057 4.274734 5.291011 19 H 3.969794 4.445718 4.709396 5.240549 6.218250 20 H 3.268293 3.399516 4.112355 4.703683 5.770154 21 C 2.490808 2.752856 4.274733 3.847063 4.611181 22 H 3.487697 3.760567 5.240549 4.709403 5.331431 23 H 2.671206 2.451640 4.703682 4.112366 4.815738 16 17 18 19 20 16 O 0.000000 17 O 2.221473 0.000000 18 C 4.611171 4.642545 0.000000 19 H 5.331419 5.536720 1.118388 0.000000 20 H 4.815721 5.046144 1.121698 1.804627 0.000000 21 C 5.291008 4.642548 1.523074 2.186392 2.177104 22 H 6.218248 5.536725 2.186391 2.317364 2.924707 23 H 5.770150 5.046149 2.177104 2.924707 2.285887 21 22 23 21 C 0.000000 22 H 1.118388 0.000000 23 H 1.121698 1.804627 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): 1.3050902 0.9029133 0.6721787 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2627956190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.154879923129 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 -0.012899781 -0.002449049 -0.009706759 2 6 -0.012900658 0.002449422 -0.009707117 3 6 0.002492023 0.000015006 -0.002152646 4 6 0.002492022 -0.000014758 -0.002152628 5 1 -0.000942771 -0.000151644 -0.000714930 6 1 -0.000942848 0.000151672 -0.000714942 7 1 0.002902941 -0.000339652 0.000014691 8 1 0.002902910 0.000339685 0.000014696 9 6 0.007255789 0.000688524 0.012317852 10 1 -0.000171660 -0.001021951 0.000450335 11 6 0.007256124 -0.000688551 0.012318082 12 1 -0.000171656 0.001021959 0.000450353 13 6 0.006076377 0.000258623 0.005812728 14 6 0.006076699 -0.000258738 0.005812886 15 8 -0.000585621 0.001798113 -0.003373426 16 8 -0.000585854 -0.001798189 -0.003373340 17 8 0.002288418 -0.000000138 -0.010325773 18 6 -0.004851740 0.000072773 0.000509798 19 1 -0.001556033 0.000042250 0.001670184 20 1 0.001136794 0.000212970 0.000335068 21 6 -0.004852144 -0.000073015 0.000509651 22 1 -0.001556101 -0.000042342 0.001670184 23 1 0.001136767 -0.000212970 0.000335051 ------------------------------------------------------------------- Cartesian Forces: Max 0.012900658 RMS 0.004392732 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 = 0.007697004 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13989 # 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 1.154812 1.284261 0.079306 2 6 0 1.154819 -1.284263 0.079293 3 6 0 0.925924 -0.671885 1.433354 4 6 0 0.925919 0.671867 1.433360 5 1 0 1.154178 2.401614 0.120548 6 1 0 1.154193 -2.401617 0.120522 7 1 0 0.725453 -1.315685 2.295287 8 1 0 0.725444 1.315657 2.295299 9 6 0 0.002766 0.775774 -0.826690 10 1 0 0.099247 1.202043 -1.855105 11 6 0 0.002767 -0.775773 -0.826694 12 1 0 0.099242 -1.202037 -1.855112 13 6 0 -1.341413 1.140646 -0.224816 14 6 0 -1.341412 -1.140645 -0.224818 15 8 0 -1.872654 -2.208774 0.032523 16 8 0 -1.872652 2.208776 0.032526 17 8 0 -2.056492 0.000001 0.155366 18 6 0 2.463854 0.761680 -0.526930 19 1 0 3.336631 1.158076 0.049793 20 1 0 2.551201 1.146353 -1.576270 21 6 0 2.463858 -0.761666 -0.526937 22 1 0 3.336638 -1.158063 0.049782 23 1 0 2.551209 -1.146329 -1.576281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.568524 0.000000 3 C 2.390051 1.503623 0.000000 4 C 1.503623 2.390050 1.343752 0.000000 5 H 1.118115 3.686108 3.349919 2.183485 0.000000 6 H 3.686108 1.118114 2.183485 3.349919 4.803231 7 H 3.443057 2.257426 1.094347 2.175653 4.328003 8 H 2.257426 3.443056 2.175653 1.094347 2.468331 9 C 1.551321 2.528198 2.838263 2.443530 2.205984 10 H 2.205203 3.322325 3.874141 3.431979 2.540680 11 C 2.528197 1.551321 2.443528 2.838260 3.509816 12 H 3.322329 2.205203 3.431977 3.874139 4.242926 13 C 2.518780 3.493399 3.342995 2.847823 2.817320 14 C 3.493393 2.518785 2.847821 3.342985 4.346820 15 O 4.622665 3.165833 3.486602 4.253522 5.515899 16 O 3.165826 4.622671 4.253534 3.486607 3.034244 17 O 3.459419 3.459428 3.313531 3.313526 4.009659 18 C 1.534341 2.503389 2.874552 2.493200 2.196329 19 H 2.185665 3.275087 3.327839 2.821735 2.512866 20 H 2.170220 3.255559 3.873674 3.453195 2.531116 21 C 2.503388 1.534342 2.493199 2.874550 3.484371 22 H 3.275085 2.185665 2.821734 3.327836 4.176056 23 H 3.255558 2.170220 3.453194 3.873673 4.173586 6 7 8 9 10 6 H 0.000000 7 H 2.468333 0.000000 8 H 4.328003 2.631343 0.000000 9 C 3.509816 3.826646 3.249701 0.000000 10 H 4.242921 4.894573 4.198915 1.117431 0.000000 11 C 2.205985 3.249699 3.826642 1.551547 2.231299 12 H 2.540677 4.198912 4.894571 2.231299 2.404080 13 C 4.346830 4.081227 3.263971 1.517301 2.176491 14 C 2.817331 3.263969 4.081214 2.416967 3.197112 15 O 3.034261 3.559194 4.928680 3.628082 4.368662 16 O 5.515910 4.928698 3.559200 2.511761 2.909476 17 O 4.009673 3.748267 3.748258 2.409731 3.183412 18 C 3.484372 3.911827 3.360645 2.479316 2.747605 19 H 4.176057 4.240282 3.447526 3.468289 3.756491 20 H 4.173586 4.938010 4.283819 2.682111 2.468386 21 C 2.196329 3.360645 3.911825 2.917284 3.348368 22 H 2.512866 3.447525 4.240280 3.952547 4.436146 23 H 2.531115 4.283819 4.938008 3.278860 3.406568 11 12 13 14 15 11 C 0.000000 12 H 1.117431 0.000000 13 C 2.416969 3.197110 0.000000 14 C 1.517301 2.176491 2.281291 0.000000 15 O 2.511762 2.909478 3.401037 1.220386 0.000000 16 O 3.628083 4.368660 1.220386 3.401038 4.417550 17 O 2.409733 3.183411 1.398910 1.398911 2.219813 18 C 2.917288 3.348378 3.836006 4.264992 5.286008 19 H 3.952550 4.436156 4.686129 5.219542 6.202631 20 H 3.278864 3.406580 4.120547 4.712666 5.780622 21 C 2.479319 2.747613 4.264992 3.836011 4.605698 22 H 3.468292 3.756498 5.219542 4.686135 5.314228 23 H 2.682116 2.468398 4.712665 4.120556 4.825723 16 17 18 19 20 16 O 0.000000 17 O 2.219814 0.000000 18 C 4.605688 4.634567 0.000000 19 H 5.314217 5.517070 1.118695 0.000000 20 H 4.825707 5.054060 1.121034 1.805856 0.000000 21 C 5.286005 4.634570 1.523346 2.186267 2.179281 22 H 6.202629 5.517074 2.186266 2.316139 2.927676 23 H 5.780617 5.054065 2.179281 2.927676 2.292682 21 22 23 21 C 0.000000 22 H 1.118695 0.000000 23 H 1.121034 1.805856 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): 1.3085640 0.9067182 0.6737670 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7872046446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.157169395366 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 -0.004944644 0.000544145 -0.003277761 2 6 -0.004945098 -0.000543947 -0.003277895 3 6 0.003593085 -0.000200149 -0.001057455 4 6 0.003593132 0.000200387 -0.001057415 5 1 -0.000561916 0.000055652 -0.000378062 6 1 -0.000561977 -0.000055636 -0.000378068 7 1 0.002062479 0.000009989 -0.000086615 8 1 0.002062467 -0.000009959 -0.000086606 9 6 0.000878210 -0.000470329 0.004550284 10 1 -0.000226297 -0.000486692 0.000188680 11 6 0.000878192 0.000470478 0.004550293 12 1 -0.000226305 0.000486704 0.000188683 13 6 0.003188304 0.000318545 0.003986210 14 6 0.003188501 -0.000318632 0.003986328 15 8 -0.000602033 0.000743872 -0.002551800 16 8 -0.000602278 -0.000743993 -0.002551738 17 8 0.000346081 -0.000000116 -0.007645885 18 6 -0.003276409 0.000197664 0.001065137 19 1 -0.000964410 -0.000150200 0.001014427 20 1 0.000681079 0.000163420 0.000369924 21 6 -0.003276747 -0.000197902 0.001065004 22 1 -0.000964466 0.000150125 0.001014421 23 1 0.000681049 -0.000163427 0.000369908 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645885 RMS 0.002110695 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 = 0.015609611 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39582 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147319 1.286583 0.075013 2 6 0 1.147325 -1.286585 0.075000 3 6 0 0.936745 -0.672000 1.431781 4 6 0 0.936741 0.671982 1.431788 5 1 0 1.142834 2.404203 0.114027 6 1 0 1.142848 -2.404205 0.114001 7 1 0 0.772855 -1.317126 2.300332 8 1 0 0.772846 1.317099 2.300345 9 6 0 0.002301 0.775011 -0.820425 10 1 0 0.092683 1.194809 -1.852731 11 6 0 0.002302 -0.775009 -0.820429 12 1 0 0.092679 -1.194803 -1.852738 13 6 0 -1.337388 1.141257 -0.218166 14 6 0 -1.337387 -1.141256 -0.218168 15 8 0 -1.874096 -2.208605 0.028696 16 8 0 -1.874095 2.208607 0.028699 17 8 0 -2.058503 0.000000 0.143823 18 6 0 2.457973 0.762083 -0.523744 19 1 0 3.320437 1.154106 0.072169 20 1 0 2.564751 1.150490 -1.569088 21 6 0 2.457976 -0.762071 -0.523752 22 1 0 3.320443 -1.154095 0.072158 23 1 0 2.564758 -1.150466 -1.569100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.573168 0.000000 3 C 2.391905 1.504298 0.000000 4 C 1.504298 2.391904 1.343982 0.000000 5 H 1.118309 3.690997 3.352905 2.186220 0.000000 6 H 3.690997 1.118309 2.186220 3.352905 4.808408 7 H 3.445515 2.256826 1.094271 2.176644 4.331871 8 H 2.256826 3.445514 2.176644 1.094271 2.469549 9 C 1.540968 2.522508 2.835394 2.440544 2.197335 10 H 2.199291 3.314474 3.871103 3.431304 2.536452 11 C 2.522508 1.540968 2.440542 2.835391 3.504485 12 H 3.314478 2.199290 3.431302 3.871102 4.233654 13 C 2.506161 3.486282 3.343936 2.848548 2.803014 14 C 3.486276 2.506165 2.848545 3.343926 4.339600 15 O 4.620329 3.159312 3.497232 4.262306 5.512454 16 O 3.159306 4.620335 4.262318 3.497238 3.024467 17 O 3.455043 3.455050 3.328953 3.328948 4.003703 18 C 1.533435 2.504662 2.862657 2.479187 2.198385 19 H 2.177154 3.267935 3.296240 2.786218 2.511264 20 H 2.175018 3.263657 3.870024 3.447411 2.535058 21 C 2.504661 1.533436 2.479186 2.862656 3.487355 22 H 3.267933 2.177154 2.786217 3.296238 4.171956 23 H 3.263656 2.175019 3.447411 3.870023 4.182159 6 7 8 9 10 6 H 0.000000 7 H 2.469551 0.000000 8 H 4.331871 2.634225 0.000000 9 C 3.504485 3.835351 3.259878 0.000000 10 H 4.233649 4.901060 4.210181 1.118059 0.000000 11 C 2.197336 3.259876 3.835347 1.550020 2.225759 12 H 2.536449 4.210177 4.901058 2.225759 2.389612 13 C 4.339609 4.103609 3.290427 1.513810 2.172504 14 C 2.803024 3.290425 4.103596 2.414447 3.189686 15 O 3.024482 3.600197 4.959564 3.625443 4.357892 16 O 5.512464 4.959582 3.600203 2.509397 2.904442 17 O 4.003716 3.794989 3.794980 2.403608 3.168817 18 C 3.487356 3.890776 3.335142 2.473562 2.747372 19 H 4.171957 4.190689 3.388444 3.456944 3.758363 20 H 4.182159 4.926706 4.267458 2.695854 2.488682 21 C 2.198385 3.335142 3.890775 2.912211 3.345172 22 H 2.511263 3.388442 4.190688 3.940586 4.431815 23 H 2.535057 4.267457 4.926705 3.291528 3.419344 11 12 13 14 15 11 C 0.000000 12 H 1.118059 0.000000 13 C 2.414449 3.189684 0.000000 14 C 1.513810 2.172504 2.282512 0.000000 15 O 2.509398 2.904444 3.401554 1.219932 0.000000 16 O 3.625444 4.357889 1.219932 3.401555 4.417212 17 O 2.403609 3.168815 1.397680 1.397680 2.219278 18 C 2.912215 3.345182 3.826475 4.256857 5.281761 19 H 3.940589 4.431824 4.666883 5.200799 6.188125 20 H 3.291532 3.419356 4.129378 4.722687 5.791356 21 C 2.473565 2.747380 4.256856 3.826480 4.600491 22 H 3.456946 3.758369 5.200799 4.666887 5.300671 23 H 2.695859 2.488693 4.722685 4.129387 4.834877 16 17 18 19 20 16 O 0.000000 17 O 2.219280 0.000000 18 C 4.600482 4.628711 0.000000 19 H 5.300663 5.501826 1.119214 0.000000 20 H 4.834862 5.062822 1.120270 1.806876 0.000000 21 C 5.281758 4.628714 1.524154 2.184192 2.182205 22 H 6.188123 5.501829 2.184192 2.308201 2.928459 23 H 5.791351 5.062827 2.182204 2.928459 2.300956 21 22 23 21 C 0.000000 22 H 1.119214 0.000000 23 H 1.120270 1.806876 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): 1.3100984 0.9086217 0.6741558 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0431126218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.158294641075 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 -0.001353640 0.000846802 -0.000485694 2 6 -0.001353868 -0.000846720 -0.000485710 3 6 0.003892887 -0.000236354 0.000165774 4 6 0.003892968 0.000236549 0.000165798 5 1 -0.000210535 0.000061578 -0.000090966 6 1 -0.000210574 -0.000061570 -0.000090961 7 1 0.001143096 0.000220649 -0.000172810 8 1 0.001143105 -0.000220624 -0.000172807 9 6 -0.000643830 -0.000186067 0.001077685 10 1 -0.000163918 -0.000094919 0.000062203 11 6 -0.000643900 0.000186245 0.001077619 12 1 -0.000163927 0.000094940 0.000062197 13 6 0.000168682 0.000198195 0.001345952 14 6 0.000168745 -0.000198227 0.001345970 15 8 -0.000704927 -0.000164480 -0.001397658 16 8 -0.000705184 0.000164346 -0.001397624 17 8 -0.001692297 -0.000000063 -0.004277064 18 6 -0.001162575 0.000178626 0.001022122 19 1 -0.000359749 -0.000130838 0.000349190 20 1 0.000241017 0.000042920 0.000262806 21 6 -0.001162787 -0.000178841 0.001022015 22 1 -0.000359771 0.000130786 0.000349174 23 1 0.000240983 -0.000042932 0.000262787 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277064 RMS 0.001061542 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 = 0.029878120 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64816 # 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 1.143920 1.288777 0.074456 2 6 0 1.143926 -1.288778 0.074443 3 6 0 0.954051 -0.672079 1.433194 4 6 0 0.954047 0.672062 1.433201 5 1 0 1.136140 2.406407 0.112113 6 1 0 1.136152 -2.406409 0.112088 7 1 0 0.818169 -1.316276 2.306925 8 1 0 0.818161 1.316249 2.306938 9 6 0 -0.000297 0.774627 -0.816062 10 1 0 0.087355 1.192533 -1.849785 11 6 0 -0.000297 -0.774624 -0.816066 12 1 0 0.087350 -1.192525 -1.849792 13 6 0 -1.339472 1.141634 -0.216040 14 6 0 -1.339471 -1.141632 -0.216042 15 8 0 -1.877076 -2.209670 0.025032 16 8 0 -1.877076 2.209671 0.025035 17 8 0 -2.066363 0.000000 0.131992 18 6 0 2.455188 0.762499 -0.520475 19 1 0 3.312911 1.151335 0.084672 20 1 0 2.571994 1.152424 -1.563557 21 6 0 2.455191 -0.762487 -0.520483 22 1 0 3.312916 -1.151326 0.084659 23 1 0 2.571998 -1.152400 -1.563569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.577555 0.000000 3 C 2.393152 1.504186 0.000000 4 C 1.504186 2.393151 1.344142 0.000000 5 H 1.118291 3.695385 3.354920 2.187780 0.000000 6 H 3.695385 1.118291 2.187780 3.354919 4.812815 7 H 3.446205 2.256291 1.094010 2.176085 4.333205 8 H 2.256291 3.446204 2.176085 1.094010 2.471195 9 C 1.538378 2.521881 2.839523 2.445500 2.194471 10 H 2.197339 3.312990 3.873744 3.435119 2.534262 11 C 2.521882 1.538378 2.445499 2.839520 3.503136 12 H 3.312994 2.197339 3.435117 3.873744 4.230998 13 C 2.504651 3.486911 3.357048 2.863690 2.799283 14 C 3.486906 2.504654 2.863686 3.357039 4.338769 15 O 4.622552 3.158629 3.516018 4.278151 5.513185 16 O 3.158624 4.622558 4.278162 3.516024 3.020886 17 O 3.459794 3.459800 3.356742 3.356737 4.005897 18 C 1.533080 2.506207 2.851009 2.465451 2.200566 19 H 2.173365 3.264775 3.272243 2.759071 2.512826 20 H 2.177401 3.268316 3.863557 3.439339 2.538114 21 C 2.506206 1.533080 2.465451 2.851008 3.490267 22 H 3.264773 2.173365 2.759070 3.272243 4.170919 23 H 3.268315 2.177401 3.439339 3.863556 4.187447 6 7 8 9 10 6 H 0.000000 7 H 2.471196 0.000000 8 H 4.333205 2.632525 0.000000 9 C 3.503136 3.846402 3.273584 0.000000 10 H 4.230993 4.909832 4.222289 1.118442 0.000000 11 C 2.194471 3.273583 3.846398 1.549251 2.223953 12 H 2.534259 4.222287 4.909831 2.223953 2.385058 13 C 4.338776 4.130628 3.324348 1.512650 2.169688 14 C 2.799292 3.324345 4.130615 2.413599 3.186421 15 O 3.020898 3.642737 4.990341 3.624329 4.353035 16 O 5.513194 4.990357 3.642744 2.507807 2.899743 17 O 4.005908 3.844924 3.844916 2.401558 3.160391 18 C 3.490267 3.872380 3.313723 2.473242 2.749296 19 H 4.170920 4.153462 3.345062 3.454067 3.761388 20 H 4.187448 4.914368 4.252470 2.705210 2.501393 21 C 2.200565 3.313723 3.872379 2.911959 3.346012 22 H 2.512825 3.345061 4.153462 3.936746 4.431703 23 H 2.538113 4.252470 4.914367 3.299834 3.428423 11 12 13 14 15 11 C 0.000000 12 H 1.118442 0.000000 13 C 2.413600 3.186418 0.000000 14 C 1.512650 2.169688 2.283266 0.000000 15 O 2.507808 2.899744 3.402700 1.219770 0.000000 16 O 3.624330 4.353032 1.219770 3.402701 4.419341 17 O 2.401559 3.160389 1.397435 1.397435 2.220340 18 C 2.911963 3.346022 3.825685 4.256505 5.282033 19 H 3.936749 4.431713 4.662101 5.195458 6.183516 20 H 3.299839 3.428436 4.137086 4.730544 5.798406 21 C 2.473244 2.749303 4.256504 3.825688 4.600050 22 H 3.454068 3.761393 5.195459 4.662104 5.297137 23 H 2.705213 2.501402 4.730542 4.137093 4.841047 16 17 18 19 20 16 O 0.000000 17 O 2.220341 0.000000 18 C 4.600043 4.631581 0.000000 19 H 5.297131 5.501309 1.119413 0.000000 20 H 4.841035 5.071225 1.119690 1.807102 0.000000 21 C 5.282031 4.631583 1.524986 2.182799 2.183697 22 H 6.183516 5.501312 2.182798 2.302660 2.927942 23 H 5.798400 5.071227 2.183697 2.927942 2.304824 21 22 23 21 C 0.000000 22 H 1.119413 0.000000 23 H 1.119690 1.807102 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): 1.3098435 0.9067705 0.6726440 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9041268063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.158890239709 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 -0.000264925 0.000178902 0.000235891 2 6 -0.000265073 -0.000178861 0.000235915 3 6 0.002986146 -0.000132025 0.000629827 4 6 0.002986223 0.000132165 0.000629837 5 1 -0.000054871 0.000007379 0.000004561 6 1 -0.000054898 -0.000007374 0.000004570 7 1 0.000610290 0.000134312 -0.000105620 8 1 0.000610305 -0.000134298 -0.000105625 9 6 -0.000414784 -0.000057213 0.000854024 10 1 -0.000044242 -0.000022387 0.000058950 11 6 -0.000414810 0.000057335 0.000853970 12 1 -0.000044242 0.000022403 0.000058944 13 6 -0.000746904 0.000018579 0.000009154 14 6 -0.000746880 -0.000018575 0.000009111 15 8 -0.000836889 -0.000218995 -0.000776464 16 8 -0.000837124 0.000218901 -0.000776435 17 8 -0.002097452 -0.000000030 -0.002657787 18 6 -0.000169142 0.000067118 0.000277920 19 1 -0.000068847 -0.000025840 0.000072307 20 1 0.000053136 0.000005614 0.000068416 21 6 -0.000169271 -0.000067291 0.000277846 22 1 -0.000068852 0.000025804 0.000072291 23 1 0.000053107 -0.000005624 0.000068399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986223 RMS 0.000733750 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 = 0.031710883 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25339 NET REACTION COORDINATE UP TO THIS POINT = 4.90155 # 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 1.143826 1.289290 0.076616 2 6 0 1.143831 -1.289291 0.076603 3 6 0 0.971946 -0.672087 1.437286 4 6 0 0.971943 0.672071 1.437292 5 1 0 1.134370 2.406898 0.113694 6 1 0 1.134380 -2.406900 0.113669 7 1 0 0.855174 -1.315936 2.313768 8 1 0 0.855167 1.315911 2.313780 9 6 0 -0.002233 0.774371 -0.809683 10 1 0 0.085881 1.190951 -1.844368 11 6 0 -0.002233 -0.774368 -0.809687 12 1 0 0.085876 -1.190942 -1.844376 13 6 0 -1.344257 1.141741 -0.216811 14 6 0 -1.344256 -1.141740 -0.216813 15 8 0 -1.881800 -2.210414 0.021457 16 8 0 -1.881801 2.210415 0.021460 17 8 0 -2.076849 0.000000 0.119404 18 6 0 2.454602 0.762731 -0.520501 19 1 0 3.311841 1.150689 0.086018 20 1 0 2.572561 1.153099 -1.562991 21 6 0 2.454604 -0.762720 -0.520510 22 1 0 3.311845 -1.150683 0.086004 23 1 0 2.572563 -1.153076 -1.563004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578581 0.000000 3 C 2.393316 1.503976 0.000000 4 C 1.503976 2.393316 1.344158 0.000000 5 H 1.118263 3.696387 3.355358 2.188132 0.000000 6 H 3.696387 1.118263 2.188132 3.355357 4.813797 7 H 3.446066 2.255868 1.093800 2.175779 4.333332 8 H 2.255868 3.446065 2.175779 1.093800 2.471556 9 C 1.537569 2.521441 2.844316 2.451200 2.193088 10 H 2.195245 3.310738 3.876245 3.438552 2.532166 11 C 2.521442 1.537569 2.451198 2.844314 3.502136 12 H 3.310742 2.195245 3.438551 3.876245 4.228218 13 C 2.509667 3.490930 3.375027 2.884688 2.802400 14 C 3.490925 2.509669 2.884685 3.375018 4.341158 15 O 4.626595 3.163219 3.537639 4.296179 5.515918 16 O 3.163216 4.626600 4.296190 3.537645 3.023971 17 O 3.469416 3.469421 3.388756 3.388752 4.013118 18 C 1.533606 2.507080 2.844275 2.457530 2.201932 19 H 2.172461 3.264025 3.259378 2.744111 2.514002 20 H 2.179023 3.270291 3.859395 3.434395 2.540015 21 C 2.507078 1.533606 2.457530 2.844275 3.491663 22 H 3.264025 2.172461 2.744111 3.259380 4.171156 23 H 3.270289 2.179023 3.434394 3.859394 4.189645 6 7 8 9 10 6 H 0.000000 7 H 2.471556 0.000000 8 H 4.333332 2.631847 0.000000 9 C 3.502135 3.854929 3.283964 0.000000 10 H 4.228213 4.915932 4.230558 1.118873 0.000000 11 C 2.193088 3.283963 3.854925 1.548740 2.222793 12 H 2.532164 4.230555 4.915931 2.222793 2.381892 13 C 4.341165 4.157103 3.357334 1.512443 2.167178 14 C 2.802406 3.357331 4.157092 2.413297 3.183657 15 O 3.023980 3.680463 5.018037 3.623880 4.349983 16 O 5.515926 5.018053 3.680471 2.507148 2.896963 17 O 4.013127 3.891488 3.891482 2.401434 3.154705 18 C 3.491664 3.861620 3.301114 2.473823 2.747151 19 H 4.171156 4.133077 3.320463 3.453547 3.759632 20 H 4.189647 4.906609 4.243266 2.709330 2.502835 21 C 2.201931 3.301114 3.861620 2.912443 3.343693 22 H 2.514001 3.320463 4.133079 3.935887 4.429044 23 H 2.540015 4.243266 4.906608 3.303350 3.428879 11 12 13 14 15 11 C 0.000000 12 H 1.118873 0.000000 13 C 2.413298 3.183655 0.000000 14 C 1.512444 2.167177 2.283482 0.000000 15 O 2.507149 2.896964 3.403332 1.219750 0.000000 16 O 3.623880 4.349979 1.219750 3.403332 4.420828 17 O 2.401435 3.154703 1.397607 1.397607 2.221163 18 C 2.912446 3.343702 3.829779 4.260347 5.285612 19 H 3.935889 4.429053 4.665944 5.198671 6.186687 20 H 3.303356 3.428893 4.141713 4.734969 5.802157 21 C 2.473825 2.747156 4.260347 3.829782 4.603689 22 H 3.453548 3.759636 5.198672 4.665946 5.301052 23 H 2.709332 2.502842 4.734966 4.141718 4.844567 16 17 18 19 20 16 O 0.000000 17 O 2.221164 0.000000 18 C 4.603684 4.639536 0.000000 19 H 5.301048 5.510280 1.119480 0.000000 20 H 4.844558 5.077115 1.119413 1.807145 0.000000 21 C 5.285610 4.639537 1.525451 2.182628 2.184272 22 H 6.186688 5.510283 2.182628 2.301372 2.927992 23 H 5.802151 5.077117 2.184272 2.927993 2.306175 21 22 23 21 C 0.000000 22 H 1.119480 0.000000 23 H 1.119413 1.807145 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): 1.3093984 0.9028072 0.6703327 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6070202653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.159298494029 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 0.000126226 0.000004791 0.000441891 2 6 0.000126130 -0.000004767 0.000441922 3 6 0.002086172 -0.000061876 0.000635696 4 6 0.002086220 0.000061970 0.000635695 5 1 0.000000496 -0.000002722 0.000032415 6 1 0.000000479 0.000002725 0.000032421 7 1 0.000351857 0.000058927 -0.000027821 8 1 0.000351868 -0.000058920 -0.000027827 9 6 -0.000173619 -0.000027301 0.000916656 10 1 -0.000003287 -0.000016454 0.000066576 11 6 -0.000173626 0.000027381 0.000916622 12 1 -0.000003285 0.000016464 0.000066573 13 6 -0.000617986 -0.000011601 -0.000113316 14 6 -0.000617960 0.000011611 -0.000113360 15 8 -0.000881948 -0.000055370 -0.000607586 16 8 -0.000882121 0.000055314 -0.000607547 17 8 -0.001663452 -0.000000017 -0.002179342 18 6 -0.000042360 0.000020045 -0.000206670 19 1 0.000009689 -0.000002335 -0.000031676 20 1 -0.000023359 0.000004743 -0.000016460 21 6 -0.000042440 -0.000020171 -0.000206708 22 1 0.000009682 0.000002313 -0.000031685 23 1 -0.000023376 -0.000004751 -0.000016467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179342 RMS 0.000572980 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 = 0.020806612 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15841 # 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 1.145635 1.289378 0.080480 2 6 0 1.145639 -1.289379 0.080467 3 6 0 0.988460 -0.672070 1.442607 4 6 0 0.988457 0.672055 1.442614 5 1 0 1.135575 2.406957 0.117527 6 1 0 1.135583 -2.406959 0.117503 7 1 0 0.885096 -1.315822 2.320728 8 1 0 0.885090 1.315797 2.320741 9 6 0 -0.003073 0.774266 -0.801463 10 1 0 0.086389 1.189256 -1.837171 11 6 0 -0.003073 -0.774262 -0.801468 12 1 0 0.086384 -1.189246 -1.837179 13 6 0 -1.348829 1.141867 -0.217725 14 6 0 -1.348828 -1.141866 -0.217728 15 8 0 -1.887770 -2.210513 0.017513 16 8 0 -1.887772 2.210514 0.017516 17 8 0 -2.087252 0.000000 0.105731 18 6 0 2.454151 0.762860 -0.523357 19 1 0 3.313790 1.150604 0.079924 20 1 0 2.567936 1.153415 -1.566138 21 6 0 2.454152 -0.762850 -0.523366 22 1 0 3.313794 -1.150599 0.079909 23 1 0 2.567937 -1.153393 -1.566152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578757 0.000000 3 C 2.393193 1.503729 0.000000 4 C 1.503729 2.393193 1.344125 0.000000 5 H 1.118239 3.696536 3.355278 2.188009 0.000000 6 H 3.696536 1.118239 2.188009 3.355278 4.813917 7 H 3.445818 2.255516 1.093708 2.175643 4.333119 8 H 2.255516 3.445817 2.175643 1.093708 2.471340 9 C 1.537105 2.521105 2.847960 2.455496 2.192429 10 H 2.193037 3.308018 3.877527 3.440670 2.530699 11 C 2.521105 1.537105 2.455495 2.847958 3.501604 12 H 3.308021 2.193037 3.440670 3.877527 4.225442 13 C 2.516552 3.496033 3.392638 2.905229 2.808044 14 C 3.496029 2.516554 2.905225 3.392630 4.344974 15 O 4.631927 3.170807 3.559550 4.314254 5.520113 16 O 3.170806 4.631932 4.314265 3.559558 3.031372 17 O 3.480616 3.480620 3.420368 3.420365 4.022461 18 C 1.534293 2.507686 2.841177 2.453883 2.202824 19 H 2.172592 3.264107 3.253645 2.737354 2.514848 20 H 2.180087 3.271312 3.857420 3.432062 2.541212 21 C 2.507686 1.534293 2.453884 2.841177 3.492430 22 H 3.264108 2.172592 2.737355 3.253647 4.171601 23 H 3.271310 2.180087 3.432062 3.857419 4.190767 6 7 8 9 10 6 H 0.000000 7 H 2.471341 0.000000 8 H 4.333119 2.631619 0.000000 9 C 3.501604 3.860750 3.290934 0.000000 10 H 4.225438 4.919500 4.235820 1.119335 0.000000 11 C 2.192429 3.290933 3.860747 1.548528 2.221731 12 H 2.530696 4.235818 4.919499 2.221731 2.378503 13 C 4.344980 4.180239 3.385920 1.512263 2.164417 14 C 2.808049 3.385917 4.180230 2.413165 3.180656 15 O 3.031378 3.714035 5.042665 3.623770 4.346905 16 O 5.520120 5.042680 3.714044 2.507115 2.894848 17 O 4.022469 3.933504 3.933498 2.401310 3.148636 18 C 3.492431 3.856381 3.294933 2.472938 2.741208 19 H 4.171600 4.123471 3.308646 3.452543 3.754047 20 H 4.190769 4.902735 4.238652 2.708979 2.496562 21 C 2.202824 3.294934 3.856381 2.911704 3.338129 22 H 2.514847 3.308647 4.123474 3.934911 4.423377 23 H 2.541213 4.238653 4.902735 3.303136 3.423381 11 12 13 14 15 11 C 0.000000 12 H 1.119335 0.000000 13 C 2.413165 3.180653 0.000000 14 C 1.512263 2.164417 2.283733 0.000000 15 O 2.507116 2.894849 3.403564 1.219756 0.000000 16 O 3.623771 4.346902 1.219756 3.403564 4.421027 17 O 2.401310 3.148634 1.397767 1.397767 2.221248 18 C 2.911707 3.338138 3.834020 4.264274 5.290157 19 H 3.934913 4.423384 4.672118 5.204231 6.193321 20 H 3.303142 3.423394 4.142391 4.735775 5.803213 21 C 2.472939 2.741212 4.264274 3.834022 4.608749 22 H 3.452544 3.754050 5.204232 4.672120 5.308821 23 H 2.708980 2.496567 4.735771 4.142394 4.845495 16 17 18 19 20 16 O 0.000000 17 O 2.221249 0.000000 18 C 4.608746 4.647799 0.000000 19 H 5.308818 5.522301 1.119497 0.000000 20 H 4.845488 5.079004 1.119318 1.807160 0.000000 21 C 5.290156 4.647801 1.525710 2.182714 2.184580 22 H 6.193323 5.522303 2.182714 2.301202 2.928183 23 H 5.803207 5.079004 2.184580 2.928184 2.306807 21 22 23 21 C 0.000000 22 H 1.119497 0.000000 23 H 1.119318 1.807160 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): 1.3090223 0.8984050 0.6679660 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2938223137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.159612520508 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=2.41D-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 0.000225093 -0.000008796 0.000445553 2 6 0.000225034 0.000008809 0.000445581 3 6 0.001491036 -0.000031143 0.000534419 4 6 0.001491080 0.000031209 0.000534416 5 1 0.000016443 -0.000002321 0.000037278 6 1 0.000016431 0.000002323 0.000037284 7 1 0.000222882 0.000028610 0.000004283 8 1 0.000222889 -0.000028604 0.000004278 9 6 -0.000059495 -0.000010649 0.000835554 10 1 0.000006613 -0.000013442 0.000062165 11 6 -0.000059496 0.000010701 0.000835531 12 1 0.000006615 0.000013450 0.000062162 13 6 -0.000437742 -0.000014236 -0.000063164 14 6 -0.000437727 0.000014245 -0.000063201 15 8 -0.000781715 0.000023931 -0.000524025 16 8 -0.000781830 -0.000023970 -0.000523983 17 8 -0.001170316 -0.000000009 -0.001774023 18 6 -0.000063393 0.000012225 -0.000347403 19 1 0.000016793 -0.000000805 -0.000069341 20 1 -0.000051267 0.000000421 -0.000028300 21 6 -0.000063440 -0.000012313 -0.000347414 22 1 0.000016788 0.000000792 -0.000069347 23 1 -0.000051277 -0.000000427 -0.000028300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774023 RMS 0.000450155 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 = 0.013825271 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41662 # 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 1.148223 1.289447 0.085172 2 6 0 1.148226 -1.289448 0.085160 3 6 0 1.003987 -0.672046 1.448398 4 6 0 1.003984 0.672031 1.448405 5 1 0 1.138057 2.406991 0.122487 6 1 0 1.138064 -2.406993 0.122463 7 1 0 0.911234 -1.315713 2.327733 8 1 0 0.911229 1.315690 2.327745 9 6 0 -0.003308 0.774258 -0.792376 10 1 0 0.087716 1.187496 -1.829158 11 6 0 -0.003308 -0.774254 -0.792381 12 1 0 0.087713 -1.187486 -1.829166 13 6 0 -1.352941 1.142034 -0.218421 14 6 0 -1.352940 -1.142032 -0.218424 15 8 0 -1.894289 -2.210286 0.013106 16 8 0 -1.894292 2.210286 0.013110 17 8 0 -2.096913 0.000000 0.091915 18 6 0 2.453373 0.762950 -0.527595 19 1 0 3.316841 1.150685 0.070152 20 1 0 2.560402 1.153543 -1.571053 21 6 0 2.453375 -0.762942 -0.527603 22 1 0 3.316844 -1.150681 0.070137 23 1 0 2.560402 -1.153522 -1.571067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578894 0.000000 3 C 2.393040 1.503466 0.000000 4 C 1.503466 2.393040 1.344077 0.000000 5 H 1.118213 3.696641 3.355069 2.187720 0.000000 6 H 3.696641 1.118213 2.187721 3.355069 4.813984 7 H 3.445591 2.255214 1.093681 2.175534 4.332792 8 H 2.255213 3.445591 2.175534 1.093681 2.470942 9 C 1.536729 2.520909 2.850879 2.458900 2.192147 10 H 2.190828 3.305230 3.878121 3.442044 2.529684 11 C 2.520909 1.536729 2.458899 2.850877 3.501431 12 H 3.305233 2.190828 3.442043 3.878121 4.222847 13 C 2.523831 3.501443 3.409440 2.924775 2.814500 14 C 3.501439 2.523832 2.924771 3.409433 4.349351 15 O 4.637909 3.179628 3.581375 4.332184 5.525064 16 O 3.179628 4.637914 4.332195 3.581383 3.040690 17 O 3.491937 3.491941 3.450692 3.450689 4.032316 18 C 1.534959 2.508229 2.839804 2.452258 2.203527 19 H 2.173105 3.264561 3.251339 2.734593 2.515581 20 H 2.180780 3.271924 3.856461 3.430950 2.542100 21 C 2.508229 1.534959 2.452258 2.839804 3.493014 22 H 3.264562 2.173105 2.734595 3.251342 4.172156 23 H 3.271922 2.180780 3.430950 3.856461 4.191472 6 7 8 9 10 6 H 0.000000 7 H 2.470942 0.000000 8 H 4.332792 2.631403 0.000000 9 C 3.501431 3.865158 3.296162 0.000000 10 H 4.222843 4.921786 4.239628 1.119807 0.000000 11 C 2.192147 3.296161 3.865156 1.548511 2.220733 12 H 2.529682 4.239626 4.921785 2.220733 2.374982 13 C 4.349356 4.201179 3.411684 1.512016 2.161489 14 C 2.814504 3.411680 4.201170 2.413109 3.177524 15 O 3.040694 3.745493 5.065667 3.623826 4.343640 16 O 5.525071 5.065681 3.745502 2.507350 2.892820 17 O 4.032322 3.972270 3.972265 2.400964 3.142177 18 C 3.493015 3.853820 3.291914 2.470935 2.733247 19 H 4.172154 4.119070 3.303169 3.450948 3.746462 20 H 4.191474 4.900767 4.236354 2.706068 2.486352 21 C 2.203527 3.291914 3.853821 2.910047 3.330854 22 H 2.515579 3.303171 4.119073 3.933539 4.416068 23 H 2.542101 4.236354 4.900766 3.300803 3.414842 11 12 13 14 15 11 C 0.000000 12 H 1.119807 0.000000 13 C 2.413109 3.177521 0.000000 14 C 1.512016 2.161489 2.284066 0.000000 15 O 2.507351 2.892821 3.403631 1.219767 0.000000 16 O 3.623826 4.343636 1.219767 3.403632 4.420572 17 O 2.400964 3.142174 1.397871 1.397871 2.220953 18 C 2.910050 3.330862 3.837619 4.267618 5.294777 19 H 3.933541 4.416075 4.678698 5.210248 6.201230 20 H 3.300809 3.414854 4.140532 4.734292 5.802515 21 C 2.470936 2.733251 4.267618 3.837620 4.614039 22 H 3.450949 3.746465 5.210250 4.678699 5.318076 23 H 2.706068 2.486355 4.734288 4.140534 4.844649 16 17 18 19 20 16 O 0.000000 17 O 2.220953 0.000000 18 C 4.614037 4.655211 0.000000 19 H 5.318075 5.534734 1.119471 0.000000 20 H 4.844644 5.078062 1.119296 1.807142 0.000000 21 C 5.294776 4.655212 1.525892 2.182854 2.184755 22 H 6.201233 5.534737 2.182854 2.301366 2.928337 23 H 5.802509 5.078061 2.184755 2.928339 2.307065 21 22 23 21 C 0.000000 22 H 1.119471 0.000000 23 H 1.119296 1.807142 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): 1.3086434 0.8940489 0.6656954 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9923353687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.159853643931 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 0.000207293 -0.000009903 0.000366470 2 6 0.000207255 0.000009913 0.000366492 3 6 0.001071383 -0.000020169 0.000407418 4 6 0.001071407 0.000020215 0.000407412 5 1 0.000016898 -0.000002168 0.000031723 6 1 0.000016890 0.000002169 0.000031728 7 1 0.000151621 0.000017793 0.000007953 8 1 0.000151626 -0.000017790 0.000007949 9 6 -0.000027877 -0.000005731 0.000665780 10 1 0.000006659 -0.000010159 0.000050020 11 6 -0.000027876 0.000005761 0.000665767 12 1 0.000006661 0.000010163 0.000050020 13 6 -0.000316557 -0.000012917 -0.000030732 14 6 -0.000316543 0.000012922 -0.000030763 15 8 -0.000608221 0.000042623 -0.000440931 16 8 -0.000608281 -0.000042649 -0.000440891 17 8 -0.000773224 -0.000000008 -0.001311028 18 6 -0.000070825 0.000012825 -0.000314573 19 1 0.000006878 -0.000002523 -0.000070443 20 1 -0.000050595 -0.000002848 -0.000017181 21 6 -0.000070847 -0.000012880 -0.000314567 22 1 0.000006875 0.000002517 -0.000070444 23 1 -0.000050600 0.000002843 -0.000017178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311028 RMS 0.000336258 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 = 0.013329723 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67534 # 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 1.151049 1.289523 0.090207 2 6 0 1.151052 -1.289524 0.090195 3 6 0 1.019204 -0.672020 1.454355 4 6 0 1.019201 0.672006 1.454361 5 1 0 1.140946 2.407029 0.127898 6 1 0 1.140951 -2.407030 0.127875 7 1 0 0.936145 -1.315600 2.334721 8 1 0 0.936140 1.315578 2.334734 9 6 0 -0.003362 0.774280 -0.782924 10 1 0 0.089272 1.185711 -1.820798 11 6 0 -0.003362 -0.774276 -0.782929 12 1 0 0.089268 -1.185700 -1.820806 13 6 0 -1.356851 1.142212 -0.218963 14 6 0 -1.356850 -1.142211 -0.218966 15 8 0 -1.901084 -2.209969 0.008103 16 8 0 -1.901087 2.209969 0.008107 17 8 0 -2.105895 0.000000 0.078629 18 6 0 2.452334 0.763029 -0.532319 19 1 0 3.320129 1.150819 0.058997 20 1 0 2.551632 1.153600 -1.576547 21 6 0 2.452334 -0.763021 -0.532328 22 1 0 3.320132 -1.150816 0.058982 23 1 0 2.551631 -1.153580 -1.576560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579047 0.000000 3 C 2.392892 1.503206 0.000000 4 C 1.503206 2.392892 1.344026 0.000000 5 H 1.118187 3.696759 3.354825 2.187380 0.000000 6 H 3.696759 1.118187 2.187380 3.354825 4.814059 7 H 3.445388 2.254942 1.093682 2.175433 4.332434 8 H 2.254942 3.445387 2.175433 1.093682 2.470493 9 C 1.536390 2.520772 2.853566 2.462020 2.192009 10 H 2.188627 3.302432 3.878475 3.443157 2.528843 11 C 2.520773 1.536390 2.462019 2.853565 3.501392 12 H 3.302435 2.188627 3.443156 3.878475 4.220329 13 C 2.531175 3.506921 3.425940 2.943932 2.821181 14 C 3.506918 2.531176 2.943928 3.425934 4.353895 15 O 4.644211 3.188964 3.603473 4.350346 5.530368 16 O 3.188965 4.644216 4.350355 3.603480 3.050762 17 O 3.502954 3.502957 3.480011 3.480009 4.042053 18 C 1.535603 2.508751 2.839032 2.451337 2.204169 19 H 2.173735 3.265141 3.250235 2.733235 2.516278 20 H 2.181325 3.272386 3.855852 3.430260 2.542883 21 C 2.508751 1.535603 2.451337 2.839033 3.493545 22 H 3.265142 2.173735 2.733237 3.250238 4.172753 23 H 3.272384 2.181325 3.430260 3.855851 4.192034 6 7 8 9 10 6 H 0.000000 7 H 2.470493 0.000000 8 H 4.332434 2.631178 0.000000 9 C 3.501392 3.869106 3.300826 0.000000 10 H 4.220326 4.923626 4.242934 1.120285 0.000000 11 C 2.192009 3.300825 3.869104 1.548556 2.219753 12 H 2.528842 4.242933 4.923626 2.219753 2.371412 13 C 4.353899 4.221371 3.436456 1.511741 2.158481 14 C 2.821184 3.436453 4.221363 2.413072 3.174327 15 O 3.050764 3.776628 5.088470 3.623923 4.340166 16 O 5.530373 5.088483 3.776637 2.507647 2.890593 17 O 4.042058 4.009334 4.009331 2.400507 3.135681 18 C 3.493545 3.852201 3.290007 2.468475 2.724499 19 H 4.172751 4.116495 3.299929 3.449088 3.738086 20 H 4.192036 4.899466 4.234875 2.702168 2.474653 21 C 2.204169 3.290007 3.852202 2.908013 3.322917 22 H 2.516277 3.299930 4.116499 3.931973 4.408105 23 H 2.542883 4.234876 4.899466 3.297649 3.405165 11 12 13 14 15 11 C 0.000000 12 H 1.120285 0.000000 13 C 2.413072 3.174325 0.000000 14 C 1.511741 2.158481 2.284423 0.000000 15 O 2.507648 2.890595 3.403655 1.219778 0.000000 16 O 3.623923 4.340162 1.219778 3.403655 4.419938 17 O 2.400507 3.135679 1.397955 1.397955 2.220559 18 C 2.908015 3.322924 3.840815 4.270598 5.299342 19 H 3.931974 4.408111 4.685241 5.216262 6.209554 20 H 3.297655 3.405176 4.137560 4.731808 5.800982 21 C 2.468475 2.724502 4.270598 3.840816 4.619305 22 H 3.449088 3.738088 5.216264 4.685242 5.327804 23 H 2.702168 2.474655 4.731804 4.137562 4.842911 16 17 18 19 20 16 O 0.000000 17 O 2.220559 0.000000 18 C 4.619304 4.661858 0.000000 19 H 5.327804 5.546757 1.119422 0.000000 20 H 4.842908 5.075723 1.119293 1.807097 0.000000 21 C 5.299342 4.661859 1.526050 2.183007 2.184877 22 H 6.209557 5.546759 2.183006 2.301636 2.928461 23 H 5.800977 5.075722 2.184877 2.928462 2.307180 21 22 23 21 C 0.000000 22 H 1.119422 0.000000 23 H 1.119293 1.807097 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): 1.3082401 0.8897681 0.6634844 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6995488200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.160026066376 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 0.000152277 -0.000011903 0.000258990 2 6 0.000152256 0.000011907 0.000259010 3 6 0.000715625 -0.000017558 0.000270237 4 6 0.000715644 0.000017590 0.000270228 5 1 0.000012445 -0.000002311 0.000022333 6 1 0.000012442 0.000002311 0.000022336 7 1 0.000099943 0.000014583 -0.000001097 8 1 0.000099946 -0.000014580 -0.000001100 9 6 -0.000024384 -0.000004834 0.000463775 10 1 0.000003604 -0.000006770 0.000035135 11 6 -0.000024384 0.000004847 0.000463768 12 1 0.000003606 0.000006772 0.000035135 13 6 -0.000220783 -0.000009443 -0.000009893 14 6 -0.000220779 0.000009442 -0.000009918 15 8 -0.000415709 0.000041120 -0.000342270 16 8 -0.000415737 -0.000041137 -0.000342233 17 8 -0.000446364 -0.000000003 -0.000839787 18 6 -0.000058998 0.000012885 -0.000219033 19 1 -0.000003223 -0.000003773 -0.000054846 20 1 -0.000037596 -0.000004202 -0.000003456 21 6 -0.000059009 -0.000012914 -0.000219016 22 1 -0.000003224 0.000003769 -0.000054844 23 1 -0.000037598 0.000004198 -0.000003454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839787 RMS 0.000225392 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 = 0.018366125 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93414 # 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 1.153935 1.289601 0.095372 2 6 0 1.153937 -1.289602 0.095360 3 6 0 1.034457 -0.671994 1.460338 4 6 0 1.034455 0.671981 1.460344 5 1 0 1.143938 2.407068 0.133461 6 1 0 1.143943 -2.407069 0.133440 7 1 0 0.960944 -1.315489 2.341626 8 1 0 0.960940 1.315468 2.341637 9 6 0 -0.003419 0.774305 -0.773272 10 1 0 0.090778 1.183917 -1.812247 11 6 0 -0.003419 -0.774300 -0.773277 12 1 0 0.090775 -1.183905 -1.812255 13 6 0 -1.360696 1.142390 -0.219331 14 6 0 -1.360695 -1.142389 -0.219335 15 8 0 -1.908201 -2.209649 0.002214 16 8 0 -1.908204 2.209649 0.002219 17 8 0 -2.114181 0.000000 0.066498 18 6 0 2.451143 0.763105 -0.537147 19 1 0 3.323364 1.150964 0.047466 20 1 0 2.542444 1.153642 -1.582116 21 6 0 2.451144 -0.763097 -0.537156 22 1 0 3.323366 -1.150962 0.047452 23 1 0 2.542443 -1.153623 -1.582128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579204 0.000000 3 C 2.392753 1.502957 0.000000 4 C 1.502957 2.392753 1.343975 0.000000 5 H 1.118160 3.696880 3.354580 2.187037 0.000000 6 H 3.696880 1.118160 2.187037 3.354580 4.814136 7 H 3.445199 2.254690 1.093690 2.175338 4.332079 8 H 2.254690 3.445199 2.175338 1.093690 2.470045 9 C 1.536079 2.520656 2.856218 2.465095 2.191918 10 H 2.186431 3.299632 3.878756 3.444192 2.528047 11 C 2.520656 1.536079 2.465094 2.856217 3.501386 12 H 3.299634 2.186431 3.444191 3.878756 4.217825 13 C 2.538519 3.512406 3.442389 2.962996 2.827908 14 C 3.512404 2.538519 2.962993 3.442383 4.358474 15 O 4.650818 3.198727 3.626258 4.369114 5.535960 16 O 3.198728 4.650822 4.369123 3.626265 3.061335 17 O 3.513472 3.513474 3.508317 3.508315 4.051394 18 C 1.536239 2.509266 2.838390 2.450568 2.204794 19 H 2.174382 3.265742 3.249382 2.732170 2.516960 20 H 2.181835 3.272815 3.855320 3.429663 2.543639 21 C 2.509266 1.536239 2.450568 2.838391 3.494061 22 H 3.265743 2.174382 2.732172 3.249384 4.173354 23 H 3.272813 2.181835 3.429663 3.855320 4.192562 6 7 8 9 10 6 H 0.000000 7 H 2.470045 0.000000 8 H 4.332078 2.630956 0.000000 9 C 3.501386 3.872960 3.305375 0.000000 10 H 4.217823 4.925330 4.246086 1.120769 0.000000 11 C 2.191918 3.305374 3.872959 1.548606 2.218771 12 H 2.528046 4.246084 4.925330 2.218771 2.367822 13 C 4.358477 4.241425 3.460999 1.511469 2.155430 14 C 2.827910 3.460996 4.241418 2.413040 3.171094 15 O 3.061336 3.808459 5.111880 3.624025 4.336413 16 O 5.535965 5.111891 3.808468 2.507949 2.887965 17 O 4.051398 4.045134 4.045131 2.400016 3.129406 18 C 3.494061 3.850790 3.288345 2.465918 2.715564 19 H 4.173352 4.114315 3.297170 3.447168 3.729508 20 H 4.192564 4.898315 4.233578 2.698062 2.462629 21 C 2.204794 3.288345 3.850791 2.905897 3.314823 22 H 2.516959 3.297172 4.114319 3.930361 4.399974 23 H 2.543640 4.233578 4.898315 3.294323 3.395248 11 12 13 14 15 11 C 0.000000 12 H 1.120769 0.000000 13 C 2.413040 3.171092 0.000000 14 C 1.511469 2.155430 2.284779 0.000000 15 O 2.507949 2.887967 3.403676 1.219792 0.000000 16 O 3.624025 4.336409 1.219792 3.403676 4.419298 17 O 2.400017 3.129404 1.398032 1.398032 2.220159 18 C 2.905898 3.314828 3.843824 4.273408 5.303967 19 H 3.930362 4.399979 4.691660 5.222170 6.218122 20 H 3.294328 3.395257 4.134224 4.728997 5.799143 21 C 2.465919 2.715566 4.273408 3.843824 4.624643 22 H 3.447168 3.729510 5.222172 4.691660 5.337805 23 H 2.698061 2.462631 4.728994 4.134225 4.840823 16 17 18 19 20 16 O 0.000000 17 O 2.220160 0.000000 18 C 4.624643 4.667858 0.000000 19 H 5.337806 5.558055 1.119365 0.000000 20 H 4.840820 5.072767 1.119291 1.807036 0.000000 21 C 5.303967 4.667859 1.526202 2.183159 2.184986 22 H 6.218126 5.558057 2.183159 2.301926 2.928571 23 H 5.799139 5.072766 2.184986 2.928572 2.307264 21 22 23 21 C 0.000000 22 H 1.119365 0.000000 23 H 1.119291 1.807036 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): 1.3078294 0.8855214 0.6612868 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4110627811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.160131091099 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 0.000089547 -0.000014332 0.000144933 2 6 0.000089538 0.000014338 0.000144950 3 6 0.000375486 -0.000017667 0.000132174 4 6 0.000375492 0.000017690 0.000132166 5 1 0.000006976 -0.000002475 0.000012004 6 1 0.000006974 0.000002476 0.000012007 7 1 0.000052892 0.000013842 -0.000014091 8 1 0.000052894 -0.000013840 -0.000014093 9 6 -0.000024581 -0.000004010 0.000252955 10 1 0.000000251 -0.000003396 0.000019457 11 6 -0.000024581 0.000004013 0.000252953 12 1 0.000000252 0.000003397 0.000019457 13 6 -0.000132408 -0.000000392 0.000005612 14 6 -0.000132411 0.000000388 0.000005589 15 8 -0.000215688 0.000039669 -0.000219549 16 8 -0.000215695 -0.000039680 -0.000219521 17 8 -0.000166687 -0.000000001 -0.000396786 18 6 -0.000037162 0.000011744 -0.000109730 19 1 -0.000011054 -0.000004379 -0.000034028 20 1 -0.000020907 -0.000004592 0.000008641 21 6 -0.000037166 -0.000011758 -0.000109717 22 1 -0.000011052 0.000004376 -0.000034026 23 1 -0.000020909 0.000004590 0.000008642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396786 RMS 0.000117738 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 = 0.032159170 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19289 # 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 1.156855 1.289679 0.100574 2 6 0 1.156857 -1.289679 0.100563 3 6 0 1.049773 -0.671970 1.466266 4 6 0 1.049772 0.671958 1.466271 5 1 0 1.146988 2.407105 0.139046 6 1 0 1.146992 -2.407105 0.139026 7 1 0 0.985788 -1.315380 2.348369 8 1 0 0.985785 1.315361 2.348380 9 6 0 -0.003533 0.774325 -0.763480 10 1 0 0.092075 1.182139 -1.803554 11 6 0 -0.003533 -0.774320 -0.763485 12 1 0 0.092073 -1.182128 -1.803561 13 6 0 -1.364439 1.142567 -0.219317 14 6 0 -1.364438 -1.142566 -0.219322 15 8 0 -1.916017 -2.209361 -0.005628 16 8 0 -1.916020 2.209361 -0.005621 17 8 0 -2.121151 -0.000001 0.057430 18 6 0 2.449890 0.763178 -0.541927 19 1 0 3.326486 1.151105 0.035950 20 1 0 2.533193 1.153684 -1.587571 21 6 0 2.449891 -0.763171 -0.541934 22 1 0 3.326487 -1.151103 0.035938 23 1 0 2.533192 -1.153668 -1.587582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579358 0.000000 3 C 2.392623 1.502722 0.000000 4 C 1.502722 2.392623 1.343928 0.000000 5 H 1.118132 3.696997 3.354350 2.186712 0.000000 6 H 3.696997 1.118132 2.186712 3.354350 4.814210 7 H 3.445022 2.254453 1.093699 2.175248 4.331741 8 H 2.254453 3.445022 2.175248 1.093699 2.469625 9 C 1.535799 2.520553 2.858844 2.468141 2.191854 10 H 2.184267 3.296863 3.878998 3.445174 2.527267 11 C 2.520553 1.535799 2.468140 2.858843 3.501389 12 H 3.296865 2.184267 3.445173 3.878998 4.215348 13 C 2.545761 3.517823 3.458635 2.981794 2.834563 14 C 3.517821 2.545761 2.981792 3.458631 4.363009 15 O 4.658015 3.209306 3.650473 4.389122 5.542083 16 O 3.209307 4.658018 4.389128 3.650478 3.072792 17 O 3.522848 3.522850 3.534278 3.534277 4.059748 18 C 1.536863 2.509771 2.837748 2.449799 2.205396 19 H 2.175011 3.266327 3.248511 2.731085 2.517612 20 H 2.182345 3.273243 3.854798 3.429074 2.544372 21 C 2.509771 1.536863 2.449799 2.837749 3.494558 22 H 3.266328 2.175011 2.731087 3.248514 4.173930 23 H 3.273242 2.182345 3.429074 3.854798 4.193078 6 7 8 9 10 6 H 0.000000 7 H 2.469625 0.000000 8 H 4.331741 2.630741 0.000000 9 C 3.501389 3.876755 3.309855 0.000000 10 H 4.215346 4.926945 4.249119 1.121252 0.000000 11 C 2.191854 3.309855 3.876753 1.548645 2.217795 12 H 2.527266 4.249119 4.926945 2.217795 2.364267 13 C 4.363012 4.261230 3.485180 1.511219 2.152395 14 C 2.834564 3.485178 4.261226 2.413015 3.167882 15 O 3.072792 3.842002 5.136679 3.624130 4.332117 16 O 5.542087 5.136687 3.842008 2.508244 2.884474 17 O 4.059750 4.078198 4.078196 2.399538 3.123953 18 C 3.494558 3.849391 3.286698 2.463432 2.706755 19 H 4.173929 4.112140 3.294418 3.445298 3.721042 20 H 4.193079 4.897179 4.232295 2.694070 2.450819 21 C 2.205396 3.286698 3.849392 2.903836 3.306843 22 H 2.517612 3.294419 4.112143 3.928788 4.391944 23 H 2.544373 4.232295 4.897179 3.291090 3.385512 11 12 13 14 15 11 C 0.000000 12 H 1.121252 0.000000 13 C 2.413015 3.167880 0.000000 14 C 1.511219 2.152395 2.285133 0.000000 15 O 2.508244 2.884475 3.403722 1.219818 0.000000 16 O 3.624130 4.332115 1.219818 3.403722 4.418722 17 O 2.399538 3.123952 1.398092 1.398092 2.219759 18 C 2.903838 3.306847 3.846703 4.276101 5.308931 19 H 3.928789 4.391948 4.697873 5.227892 6.227222 20 H 3.291093 3.385518 4.130833 4.726140 5.797248 21 C 2.463432 2.706757 4.276101 3.846703 4.630361 22 H 3.445298 3.721042 5.227894 4.697873 5.348410 23 H 2.694070 2.450820 4.726137 4.130833 4.838649 16 17 18 19 20 16 O 0.000000 17 O 2.219759 0.000000 18 C 4.630361 4.672910 0.000000 19 H 5.348411 5.567967 1.119307 0.000000 20 H 4.838648 5.069510 1.119288 1.806970 0.000000 21 C 5.308932 4.672911 1.526349 2.183306 2.185093 22 H 6.227225 5.567968 2.183306 2.302209 2.928676 23 H 5.797245 5.069509 2.185093 2.928677 2.307352 21 22 23 21 C 0.000000 22 H 1.119307 0.000000 23 H 1.119288 1.806970 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): 1.3074241 0.8812970 0.6590850 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1266430436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.160170373078 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000026412 -0.000016588 0.000031660 2 6 0.000026411 0.000016591 0.000031672 3 6 0.000041709 -0.000018050 -0.000000572 4 6 0.000041715 0.000018066 -0.000000576 5 1 0.000001383 -0.000002585 0.000001756 6 1 0.000001382 0.000002586 0.000001758 7 1 0.000007114 0.000013500 -0.000026900 8 1 0.000007114 -0.000013499 -0.000026904 9 6 -0.000020634 -0.000000711 0.000040967 10 1 -0.000002311 -0.000000155 0.000003551 11 6 -0.000020636 0.000000708 0.000040964 12 1 -0.000002311 0.000000155 0.000003552 13 6 -0.000051245 0.000031049 0.000013847 14 6 -0.000051255 -0.000031064 0.000013844 15 8 0.000008344 0.000056474 -0.000048296 16 8 0.000008334 -0.000056466 -0.000048267 17 8 0.000044253 -0.000000001 -0.000038690 18 6 -0.000011795 0.000010057 -0.000003099 19 1 -0.000017223 -0.000004650 -0.000012616 20 1 -0.000003873 -0.000004647 0.000019026 21 6 -0.000011795 -0.000010063 -0.000003091 22 1 -0.000017220 0.000004649 -0.000012613 23 1 -0.000003874 0.000004645 0.000019025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056474 RMS 0.000023688 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 226 Maximum DWI gradient std dev = 0.125344598 at pt 616 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 6.45052 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000293 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 1.398041 1.361205 0.298853 2 6 0 1.398053 -1.361210 0.298841 3 6 0 0.929196 -0.703390 1.421584 4 6 0 0.929193 0.703371 1.421592 5 1 0 1.238588 2.445539 0.181777 6 1 0 1.238608 -2.445542 0.181747 7 1 0 0.419599 -1.251696 2.228760 8 1 0 0.419601 1.251665 2.228777 9 6 0 -0.207416 0.697842 -1.049802 10 1 0 0.239147 1.355162 -1.800290 11 6 0 -0.207419 -0.697841 -1.049806 12 1 0 0.239141 -1.355162 -1.800296 13 6 0 -1.386188 1.139609 -0.254365 14 6 0 -1.386190 -1.139607 -0.254368 15 8 0 -1.867219 -2.219817 0.046629 16 8 0 -1.867216 2.219819 0.046631 17 8 0 -2.073730 0.000001 0.208520 18 6 0 2.483136 0.761427 -0.527170 19 1 0 3.460678 1.128277 -0.103913 20 1 0 2.430299 1.145011 -1.580483 21 6 0 2.483141 -0.761411 -0.527176 22 1 0 3.460687 -1.128256 -0.103922 23 1 0 2.430316 -1.144986 -1.580493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722415 0.000000 3 C 2.396434 1.383151 0.000000 4 C 1.383151 2.396433 1.406761 0.000000 5 H 1.102230 3.811885 3.398323 2.160559 0.000000 6 H 3.811884 1.102230 2.160562 3.398324 4.891081 7 H 3.392513 2.166554 1.100845 2.175659 4.304698 8 H 2.166553 3.392512 2.175658 1.100845 2.507246 9 C 2.199185 2.938719 3.059917 2.720238 2.581115 10 H 2.397806 3.623270 3.885136 3.358797 2.473134 11 C 2.938716 2.199193 2.720238 3.059916 3.672679 12 H 3.623276 2.397809 3.358794 3.885137 4.401458 13 C 2.847294 3.783138 3.400949 2.891388 2.963971 14 C 3.783128 2.847308 2.891386 3.400942 4.464633 15 O 4.852758 3.385679 3.465543 4.272642 5.606233 16 O 3.385666 4.852769 4.272654 3.465550 3.116927 17 O 3.730178 3.730192 3.314189 3.314184 4.117380 18 C 1.489792 2.522952 2.891032 2.493147 2.210823 19 H 2.114462 3.257941 3.477147 2.985988 2.598938 20 H 2.155041 3.298262 3.831750 3.385383 2.493413 21 C 2.522948 1.489791 2.493146 2.891027 3.512272 22 H 3.257937 2.114460 2.985988 3.477141 4.217980 23 H 3.298262 2.155044 3.385386 3.831750 4.173449 6 7 8 9 10 6 H 0.000000 7 H 2.507251 0.000000 8 H 4.304701 2.503361 0.000000 9 C 3.672678 3.865594 3.383630 0.000000 10 H 4.401448 4.802240 4.034434 1.093032 0.000000 11 C 2.581119 3.383622 3.865596 1.395684 2.231024 12 H 2.473127 4.034422 4.802244 2.231028 2.710324 13 C 4.464645 3.891672 3.072364 1.489088 2.253456 14 C 2.963989 3.072354 3.891667 2.323455 3.354917 15 O 3.116949 3.305827 4.694944 3.531266 4.541845 16 O 5.606246 4.694957 3.305845 2.504698 2.931811 17 O 4.117400 3.444532 3.444532 2.356583 3.349802 18 C 3.512274 3.988233 3.477608 2.741580 2.647422 19 H 4.217983 4.511518 3.834686 3.812466 3.647935 20 H 4.173446 4.929244 4.308682 2.727476 2.212154 21 C 2.210822 3.477610 3.988227 3.105102 3.337096 22 H 2.598939 3.834691 4.511509 4.205271 4.407192 23 H 2.493412 4.308686 4.929245 3.261178 3.331707 11 12 13 14 15 11 C 0.000000 12 H 1.093034 0.000000 13 C 2.323456 3.354919 0.000000 14 C 1.489087 2.253455 2.279216 0.000000 15 O 2.504698 2.931810 3.407012 1.220181 0.000000 16 O 3.531266 4.541847 1.220180 3.407012 4.439636 17 O 2.356583 3.349803 1.409142 1.409142 2.235273 18 C 3.105109 3.337112 3.897322 4.319727 5.304965 19 H 4.205277 4.407209 4.849214 5.353323 6.294353 20 H 3.261177 3.331720 4.040321 4.641514 5.695456 21 C 2.741587 2.647435 4.319724 3.897330 4.624050 22 H 3.812474 3.647949 5.353321 4.849225 5.440657 23 H 2.727492 2.212179 4.641519 4.040341 4.719279 16 17 18 19 20 16 O 0.000000 17 O 2.235273 0.000000 18 C 4.624037 4.678251 0.000000 19 H 5.440641 5.656880 1.126638 0.000000 20 H 4.719253 4.979744 1.122228 1.800616 0.000000 21 C 5.304959 4.678255 1.522838 2.169251 2.178690 22 H 6.294348 5.656885 2.169250 2.256534 2.899944 23 H 5.695457 4.979758 2.178691 2.899942 2.289997 21 22 23 21 C 0.000000 22 H 1.126639 0.000000 23 H 1.122229 1.800613 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): 1.2556643 0.8559377 0.6498388 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4173867261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.chk" B after Tr= -0.005952 0.000000 -0.004590 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) = -0.522428669354E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 0.006270399 0.002245095 0.005898713 2 6 0.006269118 -0.002244155 0.005898405 3 6 0.000290140 -0.001939562 -0.000944994 4 6 0.000289916 0.001938947 -0.000944212 5 1 0.000234277 0.000036226 0.000138166 6 1 0.000234304 -0.000036224 0.000138493 7 1 -0.000409578 0.000146546 -0.000277638 8 1 -0.000410062 -0.000146392 -0.000277536 9 6 -0.005576976 -0.001767676 -0.006384688 10 1 0.000391711 -0.000031071 0.000818739 11 6 -0.005576198 0.001766903 -0.006384877 12 1 0.000391550 0.000031980 0.000819519 13 6 -0.000861858 0.000023704 0.000137092 14 6 -0.000862376 -0.000024946 0.000137683 15 8 0.000240037 -0.000123382 0.000113148 16 8 0.000239586 0.000124436 0.000113563 17 8 -0.000595478 0.000000060 0.001057444 18 6 -0.000181206 0.000005938 0.000149909 19 1 0.000111490 -0.000073666 -0.000228131 20 1 -0.000210104 0.000026323 0.000049766 21 6 -0.000179177 -0.000006619 0.000149315 22 1 0.000111377 0.000073744 -0.000227919 23 1 -0.000210892 -0.000026209 0.000050041 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384877 RMS 0.002165538 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 = 0.000011919 at pt 1 Maximum DWI gradient std dev = 0.031162993 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 1.411117 1.365605 0.311753 2 6 0 1.411129 -1.365609 0.311739 3 6 0 0.929990 -0.707650 1.419133 4 6 0 0.929987 0.707630 1.419140 5 1 0 1.244860 2.447658 0.185453 6 1 0 1.244880 -2.447662 0.185426 7 1 0 0.408531 -1.249115 2.223356 8 1 0 0.408527 1.249083 2.223372 9 6 0 -0.219593 0.692782 -1.062661 10 1 0 0.252302 1.360570 -1.787158 11 6 0 -0.219595 -0.692781 -1.062664 12 1 0 0.252298 -1.360568 -1.787162 13 6 0 -1.387988 1.139533 -0.254343 14 6 0 -1.387990 -1.139532 -0.254346 15 8 0 -1.866901 -2.220121 0.046898 16 8 0 -1.866898 2.220124 0.046900 17 8 0 -2.074663 0.000001 0.210288 18 6 0 2.482894 0.761392 -0.526870 19 1 0 3.464068 1.126738 -0.109642 20 1 0 2.425042 1.145484 -1.579582 21 6 0 2.482901 -0.761377 -0.526876 22 1 0 3.464077 -1.126718 -0.109651 23 1 0 2.425053 -1.145460 -1.579592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731214 0.000000 3 C 2.399200 1.375036 0.000000 4 C 1.375037 2.399199 1.415280 0.000000 5 H 1.102013 3.818979 3.402510 2.156114 0.000000 6 H 3.818979 1.102013 2.156114 3.402510 4.895320 7 H 3.390600 2.161725 1.100854 2.178883 4.303327 8 H 2.161725 3.390600 2.178883 1.100854 2.507817 9 C 2.236274 2.963984 3.072792 2.735158 2.604228 10 H 2.397562 3.630468 3.875189 3.341547 2.461326 11 C 2.963983 2.236279 2.735156 3.072790 3.683039 12 H 3.630472 2.397562 3.341541 3.875188 4.402156 13 C 2.864710 3.798848 3.403767 2.891383 2.972625 14 C 3.798839 2.864722 2.891381 3.403760 4.471382 15 O 4.865489 3.397913 3.463120 4.275203 5.611633 16 O 3.397902 4.865499 4.275215 3.463127 3.123141 17 O 3.745108 3.745121 3.315120 3.315115 4.124424 18 C 1.488982 2.525090 2.890765 2.490255 2.209893 19 H 2.109321 3.256365 3.481907 2.989046 2.599383 20 H 2.157231 3.303136 3.829044 3.379237 2.490750 21 C 2.525088 1.488982 2.490255 2.890762 3.512558 22 H 3.256363 2.109321 2.989045 3.481903 4.217603 23 H 3.303135 2.157230 3.379236 3.829042 4.173576 6 7 8 9 10 6 H 0.000000 7 H 2.507819 0.000000 8 H 4.303328 2.498198 0.000000 9 C 3.683041 3.868257 3.391462 0.000000 10 H 4.402150 4.787388 4.015119 1.092484 0.000000 11 C 2.604232 3.391456 3.868256 1.385562 2.227965 12 H 2.461321 4.015108 4.787387 2.227965 2.721137 13 C 4.471394 3.882282 3.062440 1.489332 2.255865 14 C 2.972644 3.062434 3.882272 2.318598 3.360145 15 O 3.123163 3.295059 4.685082 3.525585 4.547101 16 O 5.611646 4.685099 3.295073 2.505496 2.931486 17 O 4.124444 3.432053 3.432047 2.354066 3.354951 18 C 3.512559 3.988592 3.479177 2.755942 2.631137 19 H 4.217605 4.519277 3.846330 3.829611 3.631002 20 H 4.173576 4.925725 4.305755 2.732443 2.193206 21 C 2.209893 3.479178 3.988589 3.115303 3.326641 22 H 2.599384 3.846332 4.519271 4.217610 4.395012 23 H 2.490748 4.305754 4.925723 3.261978 3.323269 11 12 13 14 15 11 C 0.000000 12 H 1.092484 0.000000 13 C 2.318598 3.360146 0.000000 14 C 1.489332 2.255866 2.279065 0.000000 15 O 2.505497 2.931487 3.406961 1.219745 0.000000 16 O 3.525585 4.547101 1.219745 3.406961 4.440245 17 O 2.354066 3.354952 1.409233 1.409233 2.235801 18 C 3.115308 3.326651 3.898845 4.321056 5.304654 19 H 4.217614 4.395023 4.854230 5.357180 6.296444 20 H 3.261982 3.323282 4.036768 4.638617 5.691530 21 C 2.755949 2.631147 4.321055 3.898855 4.623627 22 H 3.829618 3.631013 5.357179 4.854241 5.444205 23 H 2.732452 2.193221 4.638616 4.036782 4.713940 16 17 18 19 20 16 O 0.000000 17 O 2.235801 0.000000 18 C 4.623614 4.679150 0.000000 19 H 5.444189 5.661222 1.127057 0.000000 20 H 4.713921 4.976255 1.122086 1.800180 0.000000 21 C 5.304650 4.679155 1.522769 2.168353 2.178912 22 H 6.296440 5.661228 2.168352 2.253456 2.898826 23 H 5.691526 4.976263 2.178912 2.898826 2.290945 21 22 23 21 C 0.000000 22 H 1.127057 0.000000 23 H 1.122086 1.800181 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): 1.2530524 0.8534613 0.6485530 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1591262745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.540860827042E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 0.010120207 0.003587325 0.009268059 2 6 0.010119961 -0.003587155 0.009267651 3 6 0.000374586 -0.002570550 -0.001322246 4 6 0.000374327 0.002570791 -0.001322162 5 1 0.000491677 0.000150589 0.000303868 6 1 0.000491665 -0.000150604 0.000303881 7 1 -0.000671288 0.000196988 -0.000392067 8 1 -0.000671364 -0.000197018 -0.000392129 9 6 -0.009027831 -0.002641360 -0.010078111 10 1 0.000615413 0.000104081 0.001018553 11 6 -0.009027547 0.002641418 -0.010077783 12 1 0.000615456 -0.000104079 0.001018591 13 6 -0.001591351 -0.000073903 -0.000108728 14 6 -0.001591238 0.000073893 -0.000108618 15 8 0.000367486 -0.000315221 0.000314698 16 8 0.000367519 0.000315160 0.000314778 17 8 -0.000985675 -0.000000035 0.001962349 18 6 -0.000042530 0.000009198 0.000352680 19 1 0.000230792 -0.000117790 -0.000418903 20 1 -0.000374270 0.000030629 0.000081050 21 6 -0.000042504 -0.000009473 0.000352490 22 1 0.000230795 0.000117748 -0.000418943 23 1 -0.000374288 -0.000030634 0.000081044 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120207 RMS 0.003438710 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 = 0.023154235 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51752 # OF POINTS ALONG THE PATH = 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 1.424572 1.370233 0.324287 2 6 0 1.424583 -1.370237 0.324274 3 6 0 0.930543 -0.711178 1.417222 4 6 0 0.930539 0.711158 1.417230 5 1 0 1.253702 2.450568 0.191075 6 1 0 1.253723 -2.450571 0.191048 7 1 0 0.397556 -1.246580 2.217957 8 1 0 0.397551 1.246549 2.217972 9 6 0 -0.231848 0.688782 -1.075868 10 1 0 0.263397 1.365476 -1.775352 11 6 0 -0.231850 -0.688781 -1.075870 12 1 0 0.263395 -1.365474 -1.775356 13 6 0 -1.390297 1.139386 -0.254738 14 6 0 -1.390299 -1.139384 -0.254740 15 8 0 -1.866545 -2.220492 0.047294 16 8 0 -1.866542 2.220494 0.047297 17 8 0 -2.075649 0.000001 0.212400 18 6 0 2.483038 0.761385 -0.526343 19 1 0 3.468409 1.125035 -0.116645 20 1 0 2.418855 1.145820 -1.578481 21 6 0 2.483044 -0.761370 -0.526350 22 1 0 3.468419 -1.125015 -0.116654 23 1 0 2.418865 -1.145796 -1.578491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.740470 0.000000 3 C 2.402258 1.368566 0.000000 4 C 1.368566 2.402257 1.422336 0.000000 5 H 1.101846 3.826942 3.406538 2.152542 0.000000 6 H 3.826942 1.101846 2.152542 3.406538 4.901138 7 H 3.389463 2.157803 1.100867 2.181279 4.302341 8 H 2.157803 3.389463 2.181278 1.100867 2.508181 9 C 2.273442 2.990605 3.086509 2.750851 2.629809 10 H 2.399340 3.638805 3.866537 3.326528 2.454580 11 C 2.990604 2.273446 2.750849 3.086507 3.696961 12 H 3.638809 2.399339 3.326522 3.866535 4.405648 13 C 2.883062 3.815365 3.406807 2.892254 2.984741 14 C 3.815357 2.883073 2.892253 3.406799 4.480764 15 O 4.878676 3.410451 3.460987 4.277263 5.619200 16 O 3.410440 4.878685 4.277275 3.460993 3.132018 17 O 3.760532 3.760544 3.315805 3.315800 4.134043 18 C 1.488160 2.527388 2.890697 2.488022 2.208912 19 H 2.105188 3.255459 3.487864 2.994137 2.599357 20 H 2.158585 3.307505 3.825931 3.373174 2.488227 21 C 2.527386 1.488160 2.488022 2.890695 3.513193 22 H 3.255457 2.105188 2.994137 3.487860 4.217162 23 H 3.307505 2.158584 3.373173 3.825930 4.174062 6 7 8 9 10 6 H 0.000000 7 H 2.508182 0.000000 8 H 4.302342 2.493129 0.000000 9 C 3.696963 3.871829 3.399504 0.000000 10 H 4.405643 4.773610 3.997347 1.091999 0.000000 11 C 2.629812 3.399499 3.871827 1.377562 2.225874 12 H 2.454573 3.997335 4.773608 2.225874 2.730950 13 C 4.480776 3.873432 3.053224 1.489732 2.257895 14 C 2.984759 3.053219 3.873421 2.314832 3.364713 15 O 3.132040 3.284271 4.675291 3.521022 4.551687 16 O 5.619214 4.675309 3.284284 2.505966 2.930827 17 O 4.134063 3.419498 3.419491 2.352372 3.359586 18 C 3.513193 3.989028 3.480791 2.770894 2.617585 19 H 4.217163 4.528252 3.859453 3.847380 3.616797 20 H 4.174062 4.921602 4.302194 2.736372 2.175547 21 C 2.208912 3.480792 3.989026 3.126588 3.318179 22 H 2.599358 3.859455 4.528248 4.231067 4.384744 23 H 2.488225 4.302194 4.921601 3.262604 3.315310 11 12 13 14 15 11 C 0.000000 12 H 1.091999 0.000000 13 C 2.314833 3.364714 0.000000 14 C 1.489732 2.257896 2.278770 0.000000 15 O 2.505966 2.930828 3.406877 1.219356 0.000000 16 O 3.521023 4.551687 1.219356 3.406877 4.440985 17 O 2.352372 3.359586 1.409298 1.409299 2.236419 18 C 3.126592 3.318189 3.901202 4.323127 5.304670 19 H 4.231071 4.384755 4.860690 5.362249 6.299299 20 H 3.262608 3.315323 4.032615 4.635095 5.686814 21 C 2.770901 2.617595 4.323126 3.901212 4.623530 22 H 3.847387 3.616807 5.362247 4.860701 5.448742 23 H 2.736381 2.175562 4.635094 4.032628 4.707748 16 17 18 19 20 16 O 0.000000 17 O 2.236420 0.000000 18 C 4.623517 4.680499 0.000000 19 H 5.448726 5.666618 1.127409 0.000000 20 H 4.707729 4.971994 1.122008 1.799711 0.000000 21 C 5.304667 4.680505 1.522755 2.167332 2.179099 22 H 6.299295 5.666624 2.167331 2.250049 2.897448 23 H 5.686810 4.972002 2.179099 2.897448 2.291615 21 22 23 21 C 0.000000 22 H 1.127409 0.000000 23 H 1.122008 1.799711 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): 1.2501005 0.8507042 0.6471316 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8552011881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.565010119561E-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 0.011926120 0.004200658 0.010488839 2 6 0.011925930 -0.004200544 0.010488545 3 6 0.000262560 -0.002438157 -0.001190666 4 6 0.000262346 0.002438326 -0.001190596 5 1 0.000771366 0.000249464 0.000504133 6 1 0.000771353 -0.000249458 0.000504138 7 1 -0.000767036 0.000207056 -0.000432586 8 1 -0.000767098 -0.000207060 -0.000432610 9 6 -0.010515543 -0.002391503 -0.011789375 10 1 0.000570220 0.000146811 0.000967185 11 6 -0.010515318 0.002391545 -0.011789081 12 1 0.000570244 -0.000146808 0.000967215 13 6 -0.002296111 -0.000169343 -0.000575535 14 6 -0.002296037 0.000169326 -0.000575419 15 8 0.000450027 -0.000463687 0.000544092 16 8 0.000450038 0.000463646 0.000544174 17 8 -0.001178665 -0.000000034 0.002694528 18 6 0.000347753 0.000027383 0.000608405 19 1 0.000338252 -0.000140781 -0.000579499 20 1 -0.000498183 0.000018781 0.000107722 21 6 0.000347733 -0.000027585 0.000608215 22 1 0.000338247 0.000140752 -0.000579525 23 1 -0.000498198 -0.000018787 0.000107701 ------------------------------------------------------------------- Cartesian Forces: Max 0.011926120 RMS 0.003983673 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 = 0.000009574 at pt 45 Maximum DWI gradient std dev = 0.014326058 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 1.438287 1.374921 0.336437 2 6 0 1.438298 -1.374925 0.336423 3 6 0 0.930855 -0.713995 1.415794 4 6 0 0.930850 0.713975 1.415802 5 1 0 1.265575 2.454302 0.198996 6 1 0 1.265595 -2.454305 0.198970 7 1 0 0.386908 -1.244192 2.212647 8 1 0 0.386902 1.244160 2.212662 9 6 0 -0.244115 0.685772 -1.089284 10 1 0 0.271803 1.369803 -1.765609 11 6 0 -0.244116 -0.685771 -1.089286 12 1 0 0.271800 -1.369801 -1.765613 13 6 0 -1.393202 1.139166 -0.255689 14 6 0 -1.393204 -1.139164 -0.255691 15 8 0 -1.866159 -2.220929 0.047854 16 8 0 -1.866156 2.220932 0.047856 17 8 0 -2.076661 0.000001 0.214901 18 6 0 2.483684 0.761400 -0.525557 19 1 0 3.473770 1.123301 -0.125019 20 1 0 2.411688 1.145932 -1.577148 21 6 0 2.483691 -0.761386 -0.525563 22 1 0 3.473779 -1.123281 -0.125028 23 1 0 2.411698 -1.145908 -1.577159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.749846 0.000000 3 C 2.405425 1.363587 0.000000 4 C 1.363587 2.405424 1.427970 0.000000 5 H 1.101718 3.835583 3.410387 2.149743 0.000000 6 H 3.835583 1.101718 2.149743 3.410387 4.908608 7 H 3.388999 2.154699 1.100892 2.182946 4.301826 8 H 2.154699 3.388999 2.182946 1.100892 2.508259 9 C 2.310429 3.018215 3.100857 2.767091 2.658294 10 H 2.404020 3.648669 3.859779 3.314488 2.454261 11 C 3.018214 2.310432 2.767089 3.100855 3.714687 12 H 3.648672 2.404017 3.314482 3.859777 4.412601 13 C 2.902330 3.832576 3.410176 2.894113 3.000903 14 C 3.832568 2.902341 2.894111 3.410168 4.493200 15 O 4.892114 3.423219 3.459104 4.278809 5.629244 16 O 3.423208 4.892123 4.278822 3.459109 3.144049 17 O 3.776246 3.776258 3.316185 3.316180 4.146612 18 C 1.487380 2.529768 2.890833 2.486446 2.207869 19 H 2.102248 3.255335 3.495165 3.001352 2.598591 20 H 2.159110 3.311188 3.822290 3.367079 2.485980 21 C 2.529767 1.487380 2.486446 2.890831 3.514177 22 H 3.255333 2.102248 3.001352 3.495162 4.216664 23 H 3.311187 2.159109 3.367078 3.822289 4.174906 6 7 8 9 10 6 H 0.000000 7 H 2.508259 0.000000 8 H 4.301826 2.488352 0.000000 9 C 3.714688 3.876300 3.407760 0.000000 10 H 4.412596 4.761591 3.981919 1.091552 0.000000 11 C 2.658297 3.407754 3.876297 1.371543 2.224629 12 H 2.454254 3.981907 4.761588 2.224629 2.739605 13 C 4.493212 3.865471 3.045087 1.490251 2.259490 14 C 3.000921 3.045082 3.865460 2.312071 3.368533 15 O 3.144071 3.273631 4.665783 3.517531 4.555534 16 O 5.629257 4.665801 3.273643 2.506156 2.929837 17 O 4.146631 3.407078 3.407070 2.351469 3.363639 18 C 3.514177 3.989565 3.482441 2.786467 2.607740 19 H 4.216666 4.538548 3.874031 3.865735 3.606230 20 H 4.174905 4.916806 4.297915 2.739169 2.159802 21 C 2.207868 3.482442 3.989564 3.138944 3.312421 22 H 2.598591 3.874032 4.538544 4.245609 4.377171 23 H 2.485978 4.297914 4.916805 3.262884 3.308092 11 12 13 14 15 11 C 0.000000 12 H 1.091552 0.000000 13 C 2.312072 3.368534 0.000000 14 C 1.490251 2.259490 2.278329 0.000000 15 O 2.506156 2.929838 3.406767 1.219033 0.000000 16 O 3.517531 4.555534 1.219033 3.406768 4.441861 17 O 2.351470 3.363639 1.409350 1.409350 2.237129 18 C 3.138947 3.312430 3.904585 4.326111 5.305113 19 H 4.245613 4.377181 4.868752 5.368729 6.303062 20 H 3.262888 3.308104 4.027839 4.630887 5.681229 21 C 2.786473 2.607749 4.326110 3.904595 4.623880 22 H 3.865741 3.606239 5.368728 4.868762 5.454324 23 H 2.739178 2.159816 4.630886 4.027853 4.700680 16 17 18 19 20 16 O 0.000000 17 O 2.237130 0.000000 18 C 4.623867 4.682388 0.000000 19 H 5.454309 5.673150 1.127684 0.000000 20 H 4.700661 4.966878 1.122004 1.799225 0.000000 21 C 5.305110 4.682393 1.522786 2.166272 2.179191 22 H 6.303059 5.673156 2.166272 2.246582 2.895862 23 H 5.681225 4.966886 2.179191 2.895862 2.291840 21 22 23 21 C 0.000000 22 H 1.127684 0.000000 23 H 1.122004 1.799225 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): 1.2468670 0.8476587 0.6455757 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5056865386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.591053343041E-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 0.012291800 0.004192907 0.010424622 2 6 0.012291662 -0.004192829 0.010424397 3 6 0.000099755 -0.001967431 -0.000907261 4 6 0.000099578 0.001967572 -0.000907208 5 1 0.001013304 0.000319399 0.000687036 6 1 0.001013291 -0.000319394 0.000687038 7 1 -0.000751241 0.000191006 -0.000423414 8 1 -0.000751286 -0.000191008 -0.000423431 9 6 -0.010736927 -0.001797035 -0.012064626 10 1 0.000394104 0.000146425 0.000766634 11 6 -0.010736761 0.001797078 -0.012064380 12 1 0.000394124 -0.000146427 0.000766661 13 6 -0.002871242 -0.000235820 -0.001131230 14 6 -0.002871175 0.000235810 -0.001131124 15 8 0.000482140 -0.000549640 0.000763014 16 8 0.000482148 0.000549595 0.000763092 17 8 -0.001200368 -0.000000027 0.003198628 18 6 0.000841649 0.000043892 0.000844817 19 1 0.000411859 -0.000138927 -0.000689551 20 1 -0.000574928 -0.000002446 0.000130621 21 6 0.000841605 -0.000044048 0.000844639 22 1 0.000411851 0.000138905 -0.000689576 23 1 -0.000574943 0.000002444 0.000130601 ------------------------------------------------------------------- Cartesian Forces: Max 0.012291800 RMS 0.004058328 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 = 0.000006059 at pt 45 Maximum DWI gradient std dev = 0.010469740 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03496 # OF POINTS ALONG THE PATH = 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 1.452117 1.379462 0.348206 2 6 0 1.452128 -1.379466 0.348192 3 6 0 0.930964 -0.716191 1.414736 4 6 0 0.930960 0.716172 1.414744 5 1 0 1.280537 2.458743 0.209269 6 1 0 1.280557 -2.458747 0.209242 7 1 0 0.376841 -1.242026 2.207512 8 1 0 0.376835 1.241994 2.207527 9 6 0 -0.256341 0.683556 -1.102730 10 1 0 0.277296 1.373525 -1.758322 11 6 0 -0.256343 -0.683555 -1.102732 12 1 0 0.277293 -1.373523 -1.758326 13 6 0 -1.396727 1.138889 -0.257275 14 6 0 -1.396729 -1.138888 -0.257277 15 8 0 -1.865757 -2.221419 0.048593 16 8 0 -1.865754 2.221421 0.048595 17 8 0 -2.077660 0.000001 0.217776 18 6 0 2.484904 0.761427 -0.524506 19 1 0 3.480040 1.121718 -0.134635 20 1 0 2.403638 1.145769 -1.575560 21 6 0 2.484910 -0.761413 -0.524513 22 1 0 3.480050 -1.121698 -0.134644 23 1 0 2.403648 -1.145745 -1.575570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.758928 0.000000 3 C 2.408495 1.359802 0.000000 4 C 1.359802 2.408494 1.432362 0.000000 5 H 1.101631 3.844554 3.414024 2.147541 0.000000 6 H 3.844553 1.101631 2.147541 3.414024 4.917490 7 H 3.389017 2.152255 1.100931 2.184048 4.301783 8 H 2.152255 3.389017 2.184048 1.100931 2.508026 9 C 2.346983 3.046326 3.115545 2.783599 2.689726 10 H 2.411991 3.660135 3.855190 3.305713 2.460814 11 C 3.046325 2.346986 2.783596 3.115543 3.735958 12 H 3.660138 2.411988 3.305706 3.855188 4.423142 13 C 2.922395 3.850282 3.413955 2.896975 3.021162 14 C 3.850275 2.922405 2.896973 3.413947 4.508699 15 O 4.905548 3.436132 3.457414 4.279887 5.641711 16 O 3.436121 4.905556 4.279899 3.457419 3.159318 17 O 3.791998 3.792010 3.316242 3.316237 4.162088 18 C 1.486689 2.532124 2.891149 2.485454 2.206764 19 H 2.100486 3.255990 3.503748 3.010457 2.596868 20 H 2.158907 3.314061 3.818053 3.360841 2.484124 21 C 2.532123 1.486689 2.485454 2.891148 3.515445 22 H 3.255988 2.100486 3.010457 3.503745 4.216123 23 H 3.314061 2.158906 3.360840 3.818052 4.176047 6 7 8 9 10 6 H 0.000000 7 H 2.508026 0.000000 8 H 4.301783 2.484020 0.000000 9 C 3.735960 3.881558 3.416221 0.000000 10 H 4.423138 4.751722 3.969278 1.091158 0.000000 11 C 2.689729 3.416215 3.881555 1.367112 2.223993 12 H 2.460807 3.969266 4.751718 2.223993 2.747047 13 C 4.508711 3.858688 3.038322 1.490839 2.260652 14 C 3.021179 3.038318 3.858677 2.310103 3.371603 15 O 3.159340 3.263341 4.656764 3.514917 4.558644 16 O 5.641724 4.656782 3.263353 2.506150 2.928573 17 O 4.162107 3.395034 3.395026 2.351210 3.367098 18 C 3.515446 3.990198 3.484093 2.802647 2.602019 19 H 4.216124 4.550031 3.889739 3.884552 3.599631 20 H 4.176046 4.911324 4.292894 2.740930 2.146301 21 C 2.206764 3.484093 3.990196 3.152258 3.309653 22 H 2.596868 3.889740 4.550027 4.261074 4.372654 23 H 2.484122 4.292893 4.911323 3.262739 3.301741 11 12 13 14 15 11 C 0.000000 12 H 1.091158 0.000000 13 C 2.310103 3.371604 0.000000 14 C 1.490839 2.260653 2.277777 0.000000 15 O 2.506150 2.928575 3.406643 1.218777 0.000000 16 O 3.514918 4.558644 1.218777 3.406643 4.442840 17 O 2.351210 3.367099 1.409401 1.409401 2.237908 18 C 3.152261 3.309663 3.909085 4.330090 5.306041 19 H 4.261077 4.372664 4.878339 5.376640 6.307748 20 H 3.262743 3.301754 4.022524 4.626047 5.674818 21 C 2.802653 2.602027 4.330089 3.909095 4.624757 22 H 3.884558 3.599640 5.376639 4.878350 5.460825 23 H 2.740939 2.146315 4.626046 4.022537 4.692846 16 17 18 19 20 16 O 0.000000 17 O 2.237908 0.000000 18 C 4.624744 4.684842 0.000000 19 H 5.460810 5.680711 1.127877 0.000000 20 H 4.692827 4.960935 1.122068 1.798745 0.000000 21 C 5.306038 4.684847 1.522840 2.165287 2.179139 22 H 6.307745 5.680717 2.165287 2.243416 2.894185 23 H 5.674814 4.960942 2.179138 2.894185 2.291514 21 22 23 21 C 0.000000 22 H 1.127877 0.000000 23 H 1.122068 1.798746 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): 1.2434574 0.8443474 0.6439021 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1174779111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.616746622950E-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 0.011809808 0.003783707 0.009723707 2 6 0.011809715 -0.003783655 0.009723542 3 6 -0.000036243 -0.001460180 -0.000654511 4 6 -0.000036383 0.001460295 -0.000654477 5 1 0.001185015 0.000349239 0.000821714 6 1 0.001185004 -0.000349234 0.000821714 7 1 -0.000671356 0.000161095 -0.000385869 8 1 -0.000671389 -0.000161096 -0.000385882 9 6 -0.010272760 -0.001242344 -0.011482102 10 1 0.000188966 0.000126228 0.000519346 11 6 -0.010272638 0.001242383 -0.011481910 12 1 0.000188982 -0.000126231 0.000519371 13 6 -0.003270740 -0.000263062 -0.001636989 14 6 -0.003270690 0.000263058 -0.001636893 15 8 0.000463557 -0.000570837 0.000938415 16 8 0.000463557 0.000570791 0.000938485 17 8 -0.001108729 -0.000000020 0.003453815 18 6 0.001317673 0.000049575 0.001022138 19 1 0.000445644 -0.000117036 -0.000742388 20 1 -0.000605111 -0.000025744 0.000149616 21 6 0.001317611 -0.000049694 0.001021973 22 1 0.000445636 0.000117018 -0.000742412 23 1 -0.000605128 0.000025744 0.000149599 ------------------------------------------------------------------- Cartesian Forces: Max 0.011809808 RMS 0.003876114 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 = 0.008114235 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.29368 # OF POINTS ALONG THE PATH = 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 1.465951 1.383680 0.359607 2 6 0 1.465961 -1.383683 0.359593 3 6 0 0.930920 -0.717884 1.413933 4 6 0 0.930916 0.717865 1.413941 5 1 0 1.298370 2.463674 0.221716 6 1 0 1.298390 -2.463677 0.221689 7 1 0 0.367589 -1.240145 2.202637 8 1 0 0.367583 1.240114 2.202652 9 6 0 -0.268508 0.681924 -1.116052 10 1 0 0.279962 1.376634 -1.753593 11 6 0 -0.268510 -0.681923 -1.116054 12 1 0 0.279960 -1.376632 -1.753596 13 6 0 -1.400851 1.138581 -0.259498 14 6 0 -1.400852 -1.138580 -0.259500 15 8 0 -1.865371 -2.221936 0.049512 16 8 0 -1.865368 2.221938 0.049514 17 8 0 -2.078616 0.000001 0.220960 18 6 0 2.486727 0.761453 -0.523207 19 1 0 3.487028 1.120449 -0.145216 20 1 0 2.394916 1.145316 -1.573694 21 6 0 2.486733 -0.761439 -0.523214 22 1 0 3.487037 -1.120430 -0.145226 23 1 0 2.394925 -1.145292 -1.573705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.767363 0.000000 3 C 2.411313 1.356905 0.000000 4 C 1.356905 2.411313 1.435749 0.000000 5 H 1.101583 3.853473 3.417413 2.145757 0.000000 6 H 3.853473 1.101583 2.145757 3.417413 4.927351 7 H 3.389338 2.150311 1.100978 2.184762 4.302172 8 H 2.150311 3.389338 2.184762 1.100978 2.507503 9 C 2.382935 3.074516 3.130323 2.800139 2.723851 10 H 2.423269 3.673077 3.852788 3.300150 2.473996 11 C 3.074515 2.382937 2.800136 3.130320 3.760255 12 H 3.673080 2.423265 3.300142 3.852785 4.437000 13 C 2.943113 3.868294 3.418185 2.900782 3.045198 14 C 3.868287 2.943123 2.900780 3.418177 4.526986 15 O 4.918772 3.449143 3.455873 4.280574 5.656310 16 O 3.449132 4.918780 4.280586 3.455878 3.177629 17 O 3.807590 3.807601 3.315999 3.315994 4.180158 18 C 1.486106 2.534345 2.891623 2.484953 2.205597 19 H 2.099735 3.257333 3.513417 3.021052 2.594053 20 H 2.158111 3.316080 3.813228 3.354396 2.482735 21 C 2.534345 1.486106 2.484953 2.891622 3.516885 22 H 3.257332 2.099736 3.021052 3.513415 4.215532 23 H 3.316080 2.158111 3.354395 3.813228 4.177392 6 7 8 9 10 6 H 0.000000 7 H 2.507504 0.000000 8 H 4.302172 2.480259 0.000000 9 C 3.760257 3.887502 3.424907 0.000000 10 H 4.436995 4.744151 3.959569 1.090825 0.000000 11 C 2.723854 3.424901 3.887499 1.363847 2.223720 12 H 2.473989 3.959557 4.744147 2.223720 2.753266 13 C 4.526998 3.853288 3.033125 1.491449 2.261442 14 C 3.045215 3.033121 3.853276 2.308705 3.373981 15 O 3.177651 3.253609 4.648428 3.512963 4.561068 16 O 5.656323 4.648447 3.253620 2.506022 2.927144 17 O 4.180177 3.383627 3.383618 2.351406 3.369995 18 C 3.516885 3.990911 3.485713 2.819417 2.600406 19 H 4.215533 4.562424 3.906116 3.903700 3.596912 20 H 4.177392 4.905217 4.287173 2.741896 2.135158 21 C 2.205597 3.485713 3.990910 3.166404 3.309838 22 H 2.594054 3.906117 4.562422 4.277277 4.371212 23 H 2.482734 4.287172 4.905216 3.262214 3.296292 11 12 13 14 15 11 C 0.000000 12 H 1.090825 0.000000 13 C 2.308705 3.373981 0.000000 14 C 1.491449 2.261442 2.277161 0.000000 15 O 2.506022 2.927145 3.406514 1.218575 0.000000 16 O 3.512963 4.561068 1.218575 3.406515 4.443873 17 O 2.351406 3.369995 1.409458 1.409458 2.238721 18 C 3.166407 3.309847 3.914720 4.335082 5.307482 19 H 4.277281 4.371222 4.889247 5.385874 6.313289 20 H 3.262219 3.296305 4.016839 4.620729 5.667735 21 C 2.819423 2.600414 4.335081 3.914729 4.626216 22 H 3.903706 3.596920 5.385873 4.889258 5.468043 23 H 2.741904 2.135171 4.620728 4.016852 4.684454 16 17 18 19 20 16 O 0.000000 17 O 2.238721 0.000000 18 C 4.626203 4.687851 0.000000 19 H 5.468028 5.689101 1.127987 0.000000 20 H 4.684435 4.954292 1.122186 1.798298 0.000000 21 C 5.307479 4.687857 1.522892 2.164480 2.178910 22 H 6.313286 5.689108 2.164479 2.240879 2.892551 23 H 5.667730 4.954300 2.178910 2.892551 2.290608 21 22 23 21 C 0.000000 22 H 1.127987 0.000000 23 H 1.122186 1.798298 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): 1.2399784 0.8408014 0.6421301 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6993590416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.640961806166E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 0.010920157 0.003188566 0.008773649 2 6 0.010920095 -0.003188532 0.008773536 3 6 -0.000117634 -0.001041967 -0.000480891 4 6 -0.000117742 0.001042059 -0.000480870 5 1 0.001276535 0.000340780 0.000896787 6 1 0.001276526 -0.000340776 0.000896787 7 1 -0.000564189 0.000126467 -0.000335277 8 1 -0.000564214 -0.000126466 -0.000335288 9 6 -0.009510107 -0.000839267 -0.010484234 10 1 0.000012735 0.000100000 0.000290899 11 6 -0.009510021 0.000839302 -0.010484092 12 1 0.000012748 -0.000100002 0.000290920 13 6 -0.003486447 -0.000255572 -0.002000964 14 6 -0.003486406 0.000255570 -0.002000884 15 8 0.000396090 -0.000540469 0.001052837 16 8 0.000396086 0.000540428 0.001052898 17 8 -0.000967135 -0.000000016 0.003474379 18 6 0.001705921 0.000044158 0.001128788 19 1 0.000445475 -0.000085464 -0.000743293 20 1 -0.000594886 -0.000045245 0.000164503 21 6 0.001705851 -0.000044249 0.001128641 22 1 0.000445467 0.000085450 -0.000743318 23 1 -0.000594905 0.000045245 0.000164488 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920157 RMS 0.003577263 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 = 0.006344487 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.55242 # OF POINTS ALONG THE PATH = 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 1.479727 1.387461 0.370659 2 6 0 1.479738 -1.387464 0.370644 3 6 0 0.930781 -0.719189 1.413292 4 6 0 0.930777 0.719171 1.413300 5 1 0 1.318636 2.468832 0.235986 6 1 0 1.318655 -2.468835 0.235959 7 1 0 0.359308 -1.238588 2.198087 8 1 0 0.359300 1.238556 2.198101 9 6 0 -0.280631 0.680698 -1.129151 10 1 0 0.280116 1.379155 -1.751269 11 6 0 -0.280632 -0.680697 -1.129153 12 1 0 0.280114 -1.379153 -1.751272 13 6 0 -1.405512 1.138267 -0.262288 14 6 0 -1.405514 -1.138265 -0.262290 15 8 0 -1.865040 -2.222455 0.050595 16 8 0 -1.865037 2.222457 0.050598 17 8 0 -2.079518 0.000001 0.224349 18 6 0 2.489150 0.761466 -0.521685 19 1 0 3.494519 1.119584 -0.156407 20 1 0 2.385808 1.144604 -1.571535 21 6 0 2.489156 -0.761452 -0.521692 22 1 0 3.494528 -1.119565 -0.156418 23 1 0 2.385817 -1.144580 -1.571546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.774924 0.000000 3 C 2.413794 1.354644 0.000000 4 C 1.354644 2.413794 1.438360 0.000000 5 H 1.101568 3.862008 3.420521 2.144253 0.000000 6 H 3.862008 1.101568 2.144253 3.420521 4.937667 7 H 3.389832 2.148738 1.101026 2.185242 4.302919 8 H 2.148738 3.389832 2.185242 1.101026 2.506751 9 C 2.418223 3.102512 3.145032 2.816567 2.760195 10 H 2.437563 3.687246 3.852384 3.297490 2.493011 11 C 3.102511 2.418225 2.816564 3.145029 3.786924 12 H 3.687250 2.437559 3.297482 3.852381 4.453617 13 C 2.964342 3.886462 3.422861 2.905423 3.072403 14 C 3.886454 2.964352 2.905422 3.422853 4.547573 15 O 4.931673 3.462251 3.454470 4.280971 5.672595 16 O 3.462240 4.931681 4.280983 3.454476 3.198568 17 O 3.822915 3.822926 3.315527 3.315522 4.200323 18 C 1.485624 2.536349 2.892229 2.484851 2.204374 19 H 2.099748 3.259204 3.523889 3.032670 2.590157 20 H 2.156868 3.317286 3.807890 3.347738 2.481848 21 C 2.536348 1.485624 2.484851 2.892228 3.518370 22 H 3.259203 2.099748 3.032670 3.523887 4.214864 23 H 3.317286 2.156867 3.347738 3.807889 4.178851 6 7 8 9 10 6 H 0.000000 7 H 2.506751 0.000000 8 H 4.302919 2.477144 0.000000 9 C 3.786925 3.894058 3.433850 0.000000 10 H 4.453613 4.738803 3.952665 1.090555 0.000000 11 C 2.760197 3.433844 3.894055 1.361395 2.223613 12 H 2.493003 3.952653 4.738799 2.223613 2.758307 13 C 4.547584 3.849346 3.029544 1.492038 2.261954 14 C 3.072420 3.029540 3.849334 2.307691 3.375768 15 O 3.198590 3.244601 4.640912 3.511474 4.562894 16 O 5.672607 4.640931 3.244612 2.505827 2.925673 17 O 4.200341 3.373071 3.373062 2.351873 3.372389 18 C 3.518371 3.991691 3.487278 2.836763 2.602546 19 H 4.214865 4.575387 3.922685 3.923086 3.597686 20 H 4.178851 4.898607 4.280855 2.742409 2.126325 21 C 2.204374 3.487278 3.991691 3.181277 3.312690 22 H 2.590157 3.922686 4.575385 4.294063 4.372595 23 H 2.481847 4.280854 4.898607 3.261487 3.291734 11 12 13 14 15 11 C 0.000000 12 H 1.090555 0.000000 13 C 2.307691 3.375768 0.000000 14 C 1.492038 2.261954 2.276531 0.000000 15 O 2.505827 2.925674 3.406392 1.218412 0.000000 16 O 3.511474 4.562894 1.218413 3.406393 4.444912 17 O 2.351873 3.372389 1.409521 1.409521 2.239531 18 C 3.181280 3.312699 3.921436 4.341045 5.309450 19 H 4.294066 4.372605 4.901210 5.396240 6.319568 20 H 3.261491 3.291747 4.011019 4.615163 5.660221 21 C 2.836768 2.602554 4.341044 3.921445 4.628289 22 H 3.923092 3.597694 5.396240 4.901221 5.475782 23 H 2.742417 2.126337 4.615162 4.011032 4.675782 16 17 18 19 20 16 O 0.000000 17 O 2.239532 0.000000 18 C 4.628276 4.691388 0.000000 19 H 5.475766 5.698099 1.128026 0.000000 20 H 4.675763 4.947166 1.122346 1.797903 0.000000 21 C 5.309447 4.691393 1.522918 2.163905 2.178509 22 H 6.319565 5.698105 2.163904 2.239148 2.891068 23 H 5.660216 4.947173 2.178509 2.891068 2.289184 21 22 23 21 C 0.000000 22 H 1.128026 0.000000 23 H 1.122346 1.797903 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): 1.2365169 0.8370500 0.6402748 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2595669332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.663231192087E-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 0.009897846 0.002566680 0.007780819 2 6 0.009897809 -0.002566659 0.007780747 3 6 -0.000140387 -0.000734141 -0.000374478 4 6 -0.000140466 0.000734214 -0.000374468 5 1 0.001294947 0.000304281 0.000916266 6 1 0.001294940 -0.000304278 0.000916265 7 1 -0.000454447 0.000093421 -0.000282451 8 1 -0.000454465 -0.000093419 -0.000282460 9 6 -0.008668436 -0.000573394 -0.009359408 10 1 -0.000115758 0.000074094 0.000110185 11 6 -0.008668376 0.000573423 -0.009359304 12 1 -0.000115748 -0.000074095 0.000110202 13 6 -0.003537487 -0.000224593 -0.002190549 14 6 -0.003537453 0.000224591 -0.002190492 15 8 0.000285694 -0.000477756 0.001104583 16 8 0.000285685 0.000477721 0.001104630 17 8 -0.000828254 -0.000000011 0.003303549 18 6 0.001983371 0.000032535 0.001173171 19 1 0.000423030 -0.000054493 -0.000704985 20 1 -0.000554173 -0.000057728 0.000175079 21 6 0.001983300 -0.000032602 0.001173044 22 1 0.000423022 0.000054482 -0.000705010 23 1 -0.000554193 0.000057729 0.000175067 ------------------------------------------------------------------- Cartesian Forces: Max 0.009897846 RMS 0.003242919 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 = 0.005107953 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.81119 # 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 1.493432 1.390763 0.381386 2 6 0 1.493443 -1.390766 0.381372 3 6 0 0.930617 -0.720203 1.412748 4 6 0 0.930612 0.720184 1.412756 5 1 0 1.340776 2.473968 0.251641 6 1 0 1.340795 -2.473971 0.251615 7 1 0 0.352052 -1.237354 2.193885 8 1 0 0.352045 1.237323 2.193899 9 6 0 -0.292748 0.679750 -1.141986 10 1 0 0.278159 1.381133 -1.751063 11 6 0 -0.292749 -0.679748 -1.141987 12 1 0 0.278157 -1.381131 -1.751066 13 6 0 -1.410625 1.137967 -0.265525 14 6 0 -1.410626 -1.137965 -0.265527 15 8 0 -1.864817 -2.222954 0.051818 16 8 0 -1.864814 2.222957 0.051820 17 8 0 -2.080382 0.000001 0.227824 18 6 0 2.492147 0.761461 -0.519967 19 1 0 3.502339 1.119119 -0.167843 20 1 0 2.376628 1.143699 -1.569074 21 6 0 2.492153 -0.761447 -0.519975 22 1 0 3.502348 -1.119101 -0.167854 23 1 0 2.376637 -1.143675 -1.569085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.781529 0.000000 3 C 2.415915 1.352836 0.000000 4 C 1.352836 2.415915 1.440388 0.000000 5 H 1.101577 3.869923 3.423321 2.142937 0.000000 6 H 3.869923 1.101577 2.142937 3.423321 4.947939 7 H 3.390412 2.147443 1.101070 2.185600 4.303928 8 H 2.147443 3.390412 2.185600 1.101070 2.505842 9 C 2.452884 3.130196 3.159613 2.832835 2.798181 10 H 2.454450 3.702380 3.853702 3.297318 2.516797 11 C 3.130196 2.452886 2.832832 3.159611 3.815302 12 H 3.702383 2.454446 3.297310 3.853699 4.472336 13 C 2.985958 3.904686 3.427945 2.910766 3.102026 14 C 3.904678 2.985967 2.910765 3.427937 4.569872 15 O 4.944229 3.475493 3.453237 4.281197 5.690064 16 O 3.475482 4.944237 4.281209 3.453242 3.221605 17 O 3.837961 3.837973 3.314944 3.314938 4.222014 18 C 1.485224 2.538090 2.892938 2.485058 2.203115 19 H 2.100274 3.261415 3.534845 3.044868 2.585331 20 H 2.155312 3.317796 3.802150 3.340904 2.481453 21 C 2.538090 1.485224 2.485058 2.892938 3.519797 22 H 3.261414 2.100274 3.044868 3.534844 4.214085 23 H 3.317795 2.155312 3.340903 3.802149 4.180358 6 7 8 9 10 6 H 0.000000 7 H 2.505842 0.000000 8 H 4.303928 2.474677 0.000000 9 C 3.815303 3.901165 3.443076 0.000000 10 H 4.472331 4.735457 3.948274 1.090343 0.000000 11 C 2.798183 3.443071 3.901161 1.359498 2.223542 12 H 2.516789 3.948261 4.735452 2.223542 2.762265 13 C 4.569884 3.846800 3.027481 1.492580 2.262287 14 C 3.102042 3.027477 3.846788 2.306929 3.377080 15 O 3.221626 3.236413 4.634275 3.510308 4.564228 16 O 5.690077 4.634294 3.236424 2.505604 2.924276 17 O 4.222032 3.363507 3.363498 2.352462 3.374350 18 C 3.519797 3.992525 3.488775 2.854684 2.607937 19 H 4.214086 4.588576 3.939055 3.942674 3.601468 20 H 4.180358 4.891643 4.274069 2.742849 2.119686 21 C 2.203115 3.488775 3.992524 3.196813 3.317830 22 H 2.585332 3.939055 4.588575 4.311327 4.376427 23 H 2.481452 4.274068 4.891643 3.260814 3.288067 11 12 13 14 15 11 C 0.000000 12 H 1.090343 0.000000 13 C 2.306929 3.377080 0.000000 14 C 1.492580 2.262288 2.275932 0.000000 15 O 2.505605 2.924277 3.406287 1.218277 0.000000 16 O 3.510308 4.564228 1.218277 3.406287 4.445911 17 O 2.352462 3.374350 1.409587 1.409587 2.240307 18 C 3.196816 3.317839 3.929137 4.347895 5.311949 19 H 4.311330 4.376436 4.913971 5.407513 6.326458 20 H 3.260818 3.288080 4.005316 4.609612 5.652566 21 C 2.854689 2.607944 4.347894 3.929147 4.630997 22 H 3.942680 3.601475 5.407512 4.913981 5.483904 23 H 2.742856 2.119698 4.609611 4.005329 4.667130 16 17 18 19 20 16 O 0.000000 17 O 2.240308 0.000000 18 C 4.630984 4.695427 0.000000 19 H 5.483889 5.707517 1.128007 0.000000 20 H 4.667111 4.939821 1.122530 1.797575 0.000000 21 C 5.311946 4.695432 1.522907 2.163562 2.177966 22 H 6.326454 5.707523 2.163562 2.238220 2.889796 23 H 5.652561 4.939828 2.177965 2.889796 2.287374 21 22 23 21 C 0.000000 22 H 1.128007 0.000000 23 H 1.122531 1.797575 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): 1.2331312 0.8331140 0.6383443 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8042975596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.683440207381E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.008888728 0.002008268 0.006844621 2 6 0.008888702 -0.002008253 0.006844573 3 6 -0.000108775 -0.000518969 -0.000310387 4 6 -0.000108837 0.000519026 -0.000310388 5 1 0.001256704 0.000252963 0.000892615 6 1 0.001256699 -0.000252961 0.000892616 7 1 -0.000355706 0.000065750 -0.000234195 8 1 -0.000355720 -0.000065748 -0.000234203 9 6 -0.007854908 -0.000401900 -0.008267432 10 1 -0.000200108 0.000051332 -0.000019902 11 6 -0.007854862 0.000401924 -0.008267352 12 1 -0.000200100 -0.000051333 -0.000019887 13 6 -0.003459076 -0.000182295 -0.002220669 14 6 -0.003459052 0.000182297 -0.002220620 15 8 0.000143134 -0.000399913 0.001102753 16 8 0.000143121 0.000399880 0.001102795 17 8 -0.000724724 -0.000000009 0.002999506 18 6 0.002157125 0.000020485 0.001173766 19 1 0.000389708 -0.000030298 -0.000642303 20 1 -0.000494391 -0.000062700 0.000181388 21 6 0.002157050 -0.000020536 0.001173656 22 1 0.000389701 0.000030289 -0.000642328 23 1 -0.000494412 0.000062703 0.000181378 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888728 RMS 0.002914793 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 = 0.004390325 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.06997 # OF POINTS ALONG THE PATH = 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 1.507077 1.393599 0.391822 2 6 0 1.507088 -1.393603 0.391808 3 6 0 0.930509 -0.721000 1.412262 4 6 0 0.930504 0.720981 1.412270 5 1 0 1.364217 2.478885 0.268244 6 1 0 1.364236 -2.478888 0.268218 7 1 0 0.345798 -1.236413 2.190016 8 1 0 0.345791 1.236381 2.190031 9 6 0 -0.304910 0.678992 -1.154564 10 1 0 0.274453 1.382629 -1.752670 11 6 0 -0.304911 -0.678991 -1.154565 12 1 0 0.274452 -1.382628 -1.752672 13 6 0 -1.416093 1.137697 -0.269068 14 6 0 -1.416094 -1.137696 -0.269070 15 8 0 -1.864757 -2.223417 0.053148 16 8 0 -1.864754 2.223419 0.053151 17 8 0 -2.081248 0.000001 0.231264 18 6 0 2.495684 0.761436 -0.518075 19 1 0 3.510370 1.118988 -0.179209 20 1 0 2.367663 1.142683 -1.566301 21 6 0 2.495690 -0.761422 -0.518082 22 1 0 3.510379 -1.118969 -0.179221 23 1 0 2.367672 -1.142659 -1.566313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.787202 0.000000 3 C 2.417696 1.351357 0.000000 4 C 1.351357 2.417696 1.441980 0.000000 5 H 1.101601 3.877092 3.425805 2.141758 0.000000 6 H 3.877092 1.101601 2.141758 3.425805 4.957773 7 H 3.391022 2.146359 1.101108 2.185900 4.305093 8 H 2.146359 3.391022 2.185900 1.101108 2.504849 9 C 2.487020 3.157570 3.174087 2.848973 2.837249 10 H 2.473525 3.718284 3.856482 3.299246 2.544298 11 C 3.157569 2.487022 2.848969 3.174084 3.844808 12 H 3.718287 2.473521 3.299238 3.856479 4.492546 13 C 3.007853 3.922909 3.433389 2.916687 3.133307 14 C 3.922902 3.007863 2.916686 3.433381 4.593309 15 O 4.956488 3.488928 3.452240 4.281375 5.708256 16 O 3.488918 4.956496 4.281388 3.452245 3.246195 17 O 3.852788 3.852799 3.314405 3.314399 4.244698 18 C 1.484886 2.539567 2.893715 2.485489 2.201851 19 H 2.101112 3.263788 3.545987 3.057274 2.579827 20 H 2.153559 3.317759 3.796125 3.333939 2.481511 21 C 2.539566 1.484886 2.485489 2.893715 3.521097 22 H 3.263788 2.101112 3.057275 3.545986 4.213169 23 H 3.317759 2.153558 3.333938 3.796125 4.181878 6 7 8 9 10 6 H 0.000000 7 H 2.504849 0.000000 8 H 4.305093 2.472794 0.000000 9 C 3.844810 3.908761 3.452594 0.000000 10 H 4.492542 4.733841 3.946057 1.090183 0.000000 11 C 2.837251 3.452588 3.908757 1.357983 2.223436 12 H 2.544290 3.946044 4.733836 2.223436 2.765257 13 C 4.593321 3.845485 3.026737 1.493064 2.262523 14 C 3.133323 3.026734 3.845472 2.306335 3.378026 15 O 3.246216 3.229077 4.628498 3.509369 4.565170 16 O 5.708268 4.628518 3.229088 2.505383 2.923034 17 O 4.244717 3.354994 3.354985 2.353067 3.375942 18 C 3.521098 3.993390 3.490193 2.873194 2.616099 19 H 4.213169 4.601702 3.954952 3.962484 3.607831 20 H 4.181878 4.884461 4.266940 2.743572 2.115144 21 C 2.201851 3.490193 3.993390 3.212984 3.324914 22 H 2.579827 3.954952 4.601701 4.329017 4.382346 23 H 2.481510 4.266939 4.884460 3.260467 3.285327 11 12 13 14 15 11 C 0.000000 12 H 1.090183 0.000000 13 C 2.306335 3.378026 0.000000 14 C 1.493064 2.262524 2.275393 0.000000 15 O 2.505383 2.923035 3.406202 1.218160 0.000000 16 O 3.509369 4.565170 1.218160 3.406202 4.446836 17 O 2.353067 3.375942 1.409651 1.409651 2.241022 18 C 3.212987 3.324923 3.937712 4.355538 5.314988 19 H 4.329020 4.382355 4.927318 5.419478 6.333850 20 H 3.260472 3.285340 3.999956 4.604319 5.645054 21 C 2.873199 2.616106 4.355537 3.937721 4.634354 22 H 3.962489 3.607837 5.419478 4.927328 5.492348 23 H 2.743579 2.115156 4.604318 3.999968 4.658771 16 17 18 19 20 16 O 0.000000 17 O 2.241023 0.000000 18 C 4.634341 4.699958 0.000000 19 H 5.492333 5.717239 1.127945 0.000000 20 H 4.658753 4.932522 1.122728 1.797322 0.000000 21 C 5.314985 4.699963 1.522857 2.163412 2.177331 22 H 6.333847 5.717245 2.163412 2.237958 2.888748 23 H 5.645049 4.932529 2.177331 2.888748 2.285342 21 22 23 21 C 0.000000 22 H 1.127945 0.000000 23 H 1.122728 1.797322 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): 1.2298532 0.8290048 0.6363393 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3373668021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.701651161879E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 0.007956542 0.001548752 0.006004695 2 6 0.007956520 -0.001548743 0.006004665 3 6 -0.000030800 -0.000371502 -0.000267795 4 6 -0.000030851 0.000371548 -0.000267804 5 1 0.001180902 0.000198376 0.000840527 6 1 0.001180897 -0.000198374 0.000840528 7 1 -0.000273026 0.000044824 -0.000193562 8 1 -0.000273037 -0.000044822 -0.000193569 9 6 -0.007112524 -0.000289287 -0.007280018 10 1 -0.000251917 0.000032843 -0.000108931 11 6 -0.007112489 0.000289307 -0.007279956 12 1 -0.000251911 -0.000032844 -0.000108919 13 6 -0.003292313 -0.000138336 -0.002132498 14 6 -0.003292290 0.000138342 -0.002132455 15 8 -0.000017504 -0.000318713 0.001061222 16 8 -0.000017518 0.000318683 0.001061259 17 8 -0.000668754 -0.000000009 0.002621367 18 6 0.002247677 0.000011790 0.001150083 19 1 0.000353606 -0.000014355 -0.000568293 20 1 -0.000426194 -0.000061709 0.000183895 21 6 0.002247603 -0.000011830 0.001149985 22 1 0.000353598 0.000014347 -0.000568317 23 1 -0.000426215 0.000061713 0.000183888 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956542 RMS 0.002611612 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 = 0.000000173 at pt 15 Maximum DWI gradient std dev = 0.004127268 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32877 # 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 1.520683 1.396018 0.401996 2 6 0 1.520693 -1.396021 0.401981 3 6 0 0.930549 -0.721633 1.411816 4 6 0 0.930544 0.721614 1.411824 5 1 0 1.388441 2.483453 0.285407 6 1 0 1.388461 -2.483456 0.285381 7 1 0 0.340479 -1.235710 2.186444 8 1 0 0.340471 1.235679 2.186459 9 6 0 -0.317167 0.678370 -1.166914 10 1 0 0.269269 1.383706 -1.755842 11 6 0 -0.317168 -0.678369 -1.166915 12 1 0 0.269267 -1.383704 -1.755844 13 6 0 -1.421827 1.137467 -0.272786 14 6 0 -1.421828 -1.137465 -0.272788 15 8 0 -1.864914 -2.223829 0.054556 16 8 0 -1.864911 2.223831 0.054559 17 8 0 -2.082170 0.000001 0.234562 18 6 0 2.499730 0.761396 -0.516014 19 1 0 3.518549 1.119097 -0.190260 20 1 0 2.359140 1.141629 -1.563214 21 6 0 2.499736 -0.761382 -0.516022 22 1 0 3.518557 -1.119079 -0.190272 23 1 0 2.359148 -1.141605 -1.563226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.792039 0.000000 3 C 2.419181 1.350124 0.000000 4 C 1.350124 2.419181 1.443247 0.000000 5 H 1.101634 3.883478 3.427979 2.140692 0.000000 6 H 3.883478 1.101634 2.140692 3.427979 4.966909 7 H 3.391626 2.145440 1.101139 2.186169 4.306314 8 H 2.145440 3.391626 2.186169 1.101139 2.503832 9 C 2.520752 3.184692 3.188519 2.865055 2.876919 10 H 2.494484 3.734856 3.860544 3.302992 2.574624 11 C 3.184691 2.520753 2.865052 3.188516 3.874979 12 H 3.734859 2.494480 3.302984 3.860541 4.513775 13 C 3.029941 3.941103 3.439158 2.923096 3.165575 14 C 3.941096 3.029950 2.923095 3.439149 4.617385 15 O 4.968528 3.502615 3.451574 4.281635 5.726789 16 O 3.502604 4.968536 4.281647 3.451578 3.271850 17 O 3.867486 3.867497 3.314085 3.314079 4.267935 18 C 1.484595 2.540803 2.894518 2.486059 2.200618 19 H 2.102123 3.266190 3.557060 3.069598 2.573924 20 H 2.151691 3.317327 3.789911 3.326883 2.481965 21 C 2.540803 1.484595 2.486059 2.894518 3.522247 22 H 3.266189 2.102123 3.069598 3.557060 4.212113 23 H 3.317326 2.151691 3.326883 3.789910 4.183392 6 7 8 9 10 6 H 0.000000 7 H 2.503833 0.000000 8 H 4.306315 2.471390 0.000000 9 C 3.874980 3.916786 3.462396 0.000000 10 H 4.513771 4.733713 3.945721 1.090065 0.000000 11 C 2.876921 3.462391 3.916782 1.356739 2.223263 12 H 2.574616 3.945708 4.733708 2.223263 2.767411 13 C 4.617396 3.845193 3.027082 1.493488 2.262718 14 C 3.165591 3.027078 3.845180 2.305861 3.378692 15 O 3.271870 3.222590 4.623519 3.508599 4.565806 16 O 5.726802 4.623539 3.222600 2.505185 2.922000 17 O 4.267953 3.347545 3.347536 2.353626 3.377220 18 C 3.522247 3.994256 3.491519 2.892313 2.626671 19 H 4.212113 4.614539 3.970209 3.982563 3.616474 20 H 4.183392 4.877159 4.259567 2.744865 2.112645 21 C 2.200618 3.491519 3.994256 3.229782 3.333698 22 H 2.573924 3.970209 4.614538 4.347118 4.390082 23 H 2.481964 4.259567 4.877158 3.260681 3.283579 11 12 13 14 15 11 C 0.000000 12 H 1.090065 0.000000 13 C 2.305861 3.378693 0.000000 14 C 1.493488 2.262718 2.274932 0.000000 15 O 2.505186 2.922001 3.406139 1.218058 0.000000 16 O 3.508599 4.565806 1.218058 3.406140 4.447659 17 O 2.353626 3.377220 1.409711 1.409711 2.241656 18 C 3.229785 3.333707 3.947049 4.363881 5.318575 19 H 4.347121 4.390091 4.941099 5.431961 6.341669 20 H 3.260686 3.283593 3.995113 4.599477 5.637918 21 C 2.892318 2.626677 4.363880 3.947058 4.638371 22 H 3.982568 3.616480 5.431961 4.941109 5.501107 23 H 2.744871 2.112656 4.599475 3.995125 4.650927 16 17 18 19 20 16 O 0.000000 17 O 2.241656 0.000000 18 C 4.638358 4.704987 0.000000 19 H 5.501092 5.727207 1.127855 0.000000 20 H 4.650909 4.925500 1.122929 1.797148 0.000000 21 C 5.318572 4.704992 1.522778 2.163401 2.176656 22 H 6.341665 5.727213 2.163401 2.238176 2.887909 23 H 5.637913 4.925507 2.176656 2.887910 2.283235 21 22 23 21 C 0.000000 22 H 1.127855 0.000000 23 H 1.122929 1.797148 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): 1.2266957 0.8247266 0.6342560 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8606359614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.718011216143E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.007121251 0.001190035 0.005269788 2 6 0.007121236 -0.001190029 0.005269770 3 6 0.000082680 -0.000270655 -0.000232483 4 6 0.000082641 0.000270693 -0.000232497 5 1 0.001084730 0.000148131 0.000773014 6 1 0.001084726 -0.000148130 0.000773015 7 1 -0.000206138 0.000030283 -0.000160705 8 1 -0.000206148 -0.000030281 -0.000160711 9 6 -0.006452497 -0.000212708 -0.006418285 10 1 -0.000282560 0.000018797 -0.000168934 11 6 -0.006452470 0.000212723 -0.006418236 12 1 -0.000282555 -0.000018797 -0.000168924 13 6 -0.003076246 -0.000098929 -0.001973752 14 6 -0.003076227 0.000098931 -0.001973720 15 8 -0.000181620 -0.000241097 0.000993973 16 8 -0.000181634 0.000241072 0.000994002 17 8 -0.000657078 -0.000000005 0.002219445 18 6 0.002277572 0.000007472 0.001116917 19 1 0.000319212 -0.000005185 -0.000492521 20 1 -0.000357779 -0.000057142 0.000183281 21 6 0.002277500 -0.000007502 0.001116832 22 1 0.000319204 0.000005178 -0.000492544 23 1 -0.000357800 0.000057146 0.000183275 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121251 RMS 0.002340269 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 = 0.004174225 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58757 # OF POINTS ALONG THE PATH = 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 1.534261 1.398079 0.411930 2 6 0 1.534272 -1.398083 0.411915 3 6 0 0.930836 -0.722143 1.411413 4 6 0 0.930831 0.722124 1.411421 5 1 0 1.413016 2.487605 0.302813 6 1 0 1.413035 -2.487608 0.302787 7 1 0 0.336027 -1.235186 2.183132 8 1 0 0.336019 1.235155 2.183146 9 6 0 -0.329557 0.677849 -1.179073 10 1 0 0.262776 1.384425 -1.760413 11 6 0 -0.329557 -0.677848 -1.179074 12 1 0 0.262775 -1.384423 -1.760415 13 6 0 -1.427754 1.137277 -0.276573 14 6 0 -1.427755 -1.137276 -0.276575 15 8 0 -1.865332 -2.224178 0.056011 16 8 0 -1.865329 2.224180 0.056013 17 8 0 -2.083208 0.000001 0.237635 18 6 0 2.504254 0.761349 -0.513785 19 1 0 3.526843 1.119363 -0.200822 20 1 0 2.351216 1.140590 -1.559813 21 6 0 2.504259 -0.761335 -0.513793 22 1 0 3.526852 -1.119345 -0.200834 23 1 0 2.351223 -1.140565 -1.559825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.796162 0.000000 3 C 2.420419 1.349083 0.000000 4 C 1.349083 2.420419 1.444267 0.000000 5 H 1.101668 3.889109 3.429864 2.139728 0.000000 6 H 3.889109 1.101668 2.139728 3.429864 4.975212 7 H 3.392198 2.144652 1.101164 2.186411 4.307514 8 H 2.144652 3.392198 2.186411 1.101164 2.502839 9 C 2.554180 3.211634 3.202996 2.881179 2.916806 10 H 2.517128 3.752074 3.865800 3.308393 2.607098 11 C 3.211633 2.554182 2.881176 3.202993 3.905463 12 H 3.752077 2.517123 3.308385 3.865796 4.535699 13 C 3.052145 3.959250 3.445241 2.929948 3.198288 14 C 3.959243 3.052154 2.929947 3.445232 4.641705 15 O 4.980428 3.516590 3.451345 4.282098 5.745378 16 O 3.516579 4.980435 4.282110 3.451349 3.298158 17 O 3.882149 3.882160 3.314167 3.314161 4.291387 18 C 1.484338 2.541836 2.895303 2.486688 2.199453 19 H 2.103219 3.268535 3.567870 3.081624 2.567878 20 H 2.149764 3.316620 3.783574 3.319764 2.482749 21 C 2.541836 1.484338 2.486688 2.895303 3.523246 22 H 3.268535 2.103219 3.081624 3.567870 4.210943 23 H 3.316619 2.149764 3.319764 3.783573 4.184886 6 7 8 9 10 6 H 0.000000 7 H 2.502839 0.000000 8 H 4.307514 2.470341 0.000000 9 C 3.905464 3.925191 3.472477 0.000000 10 H 4.535695 4.734900 3.947062 1.089983 0.000000 11 C 2.916808 3.472471 3.925187 1.355697 2.223012 12 H 2.607089 3.947049 4.734895 2.223012 2.768848 13 C 4.641717 3.845733 3.028315 1.493859 2.262908 14 C 3.198304 3.028312 3.845719 2.305476 3.379149 15 O 3.298179 3.216945 4.619268 3.507962 4.566208 16 O 5.745391 4.619288 3.216955 2.505030 2.921202 17 O 4.291405 3.341159 3.341149 2.354110 3.378234 18 C 3.523246 3.995087 3.492731 2.912055 2.639418 19 H 4.210943 4.626926 3.984730 4.002965 3.627219 20 H 4.184886 4.869798 4.252023 2.746932 2.112174 21 C 2.199453 3.492731 3.995087 3.247208 3.344038 22 H 2.567878 3.984730 4.626926 4.365632 4.399470 23 H 2.482749 4.252022 4.869797 3.261623 3.282899 11 12 13 14 15 11 C 0.000000 12 H 1.089983 0.000000 13 C 2.305476 3.379149 0.000000 14 C 1.493860 2.262908 2.274553 0.000000 15 O 2.505030 2.921203 3.406093 1.217967 0.000000 16 O 3.507962 4.566208 1.217967 3.406093 4.448358 17 O 2.354110 3.378235 1.409762 1.409762 2.242193 18 C 3.247211 3.344047 3.957054 4.372841 5.322717 19 H 4.365635 4.399479 4.955208 5.444833 6.349865 20 H 3.261629 3.282913 3.990905 4.595214 5.631325 21 C 2.912059 2.639424 4.372840 3.957062 4.643050 22 H 4.002969 3.627224 5.444832 4.955218 5.510197 23 H 2.746937 2.112184 4.595212 3.990917 4.643757 16 17 18 19 20 16 O 0.000000 17 O 2.242193 0.000000 18 C 4.643038 4.710530 0.000000 19 H 5.510182 5.737411 1.127745 0.000000 20 H 4.643739 4.918930 1.123129 1.797055 0.000000 21 C 5.322714 4.710534 1.522683 2.163481 2.175981 22 H 6.349861 5.737417 2.163481 2.238707 2.887255 23 H 5.631319 4.918936 2.175981 2.887256 2.281155 21 22 23 21 C 0.000000 22 H 1.127745 0.000000 23 H 1.123129 1.797055 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): 1.2236595 0.8202800 0.6320891 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3747110520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.732705186846E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 0.006383205 0.000918067 0.004634787 2 6 0.006383191 -0.000918062 0.004634776 3 6 0.000219225 -0.000201153 -0.000195370 4 6 0.000219193 0.000201184 -0.000195386 5 1 0.000981344 0.000105900 0.000699832 6 1 0.000981342 -0.000105900 0.000699834 7 1 -0.000152351 0.000020841 -0.000134140 8 1 -0.000152358 -0.000020839 -0.000134146 9 6 -0.005872599 -0.000158784 -0.005679235 10 1 -0.000300280 0.000008793 -0.000209599 11 6 -0.005872577 0.000158797 -0.005679197 12 1 -0.000300276 -0.000008794 -0.000209591 13 6 -0.002842710 -0.000067019 -0.001785781 14 6 -0.002842696 0.000067021 -0.001785756 15 8 -0.000336702 -0.000170941 0.000912473 16 8 -0.000336716 0.000170919 0.000912496 17 8 -0.000677978 -0.000000005 0.001830611 18 6 0.002265823 0.000006652 0.001082459 19 1 0.000288412 -0.000000439 -0.000420989 20 1 -0.000294315 -0.000051157 0.000180276 21 6 0.002265753 -0.000006675 0.001082384 22 1 0.000288404 0.000000433 -0.000421011 23 1 -0.000294335 0.000051161 0.000180272 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383205 RMS 0.002102066 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 = 0.004369609 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84638 # OF POINTS ALONG THE PATH = 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 1.547810 1.399845 0.421638 2 6 0 1.547821 -1.399848 0.421623 3 6 0 0.931464 -0.722557 1.411071 4 6 0 0.931459 0.722538 1.411079 5 1 0 1.437599 2.491316 0.320213 6 1 0 1.437618 -2.491319 0.320186 7 1 0 0.332399 -1.234785 2.180064 8 1 0 0.332391 1.234754 2.180077 9 6 0 -0.342100 0.677407 -1.191071 10 1 0 0.255077 1.384844 -1.766274 11 6 0 -0.342101 -0.677405 -1.191072 12 1 0 0.255076 -1.384842 -1.766276 13 6 0 -1.433821 1.137127 -0.280358 14 6 0 -1.433822 -1.137126 -0.280360 15 8 0 -1.866041 -2.224458 0.057485 16 8 0 -1.866039 2.224460 0.057488 17 8 0 -2.084414 0.000001 0.240428 18 6 0 2.509225 0.761300 -0.511381 19 1 0 3.535239 1.119724 -0.210785 20 1 0 2.343986 1.139591 -1.556104 21 6 0 2.509230 -0.761286 -0.511389 22 1 0 3.535247 -1.119706 -0.210798 23 1 0 2.343993 -1.139567 -1.556117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.799693 0.000000 3 C 2.421456 1.348194 0.000000 4 C 1.348194 2.421456 1.445095 0.000000 5 H 1.101700 3.894045 3.431490 2.138865 0.000000 6 H 3.894045 1.101700 2.138865 3.431490 4.982635 7 H 3.392721 2.143970 1.101184 2.186624 4.308635 8 H 2.143970 3.392721 2.186624 1.101184 2.501905 9 C 2.587375 3.238452 3.217609 2.897443 2.956615 10 H 2.541327 3.769959 3.872230 3.315376 2.641224 11 C 3.238451 2.587376 2.897440 3.217606 3.936001 12 H 3.769962 2.541322 3.315367 3.872226 4.558113 13 C 3.074401 3.977337 3.451656 2.937242 3.231031 14 C 3.977329 3.074410 2.937241 3.451648 4.665976 15 O 4.992250 3.530869 3.451658 4.282875 5.763817 16 O 3.530858 4.992258 4.282887 3.451663 3.324794 17 O 3.896851 3.896862 3.314818 3.314811 4.314810 18 C 1.484110 2.542706 2.896028 2.487307 2.198383 19 H 2.104352 3.270782 3.578276 3.093197 2.561897 20 H 2.147811 3.315725 3.777161 3.312604 2.483800 21 C 2.542706 1.484110 2.487308 2.896028 3.524113 22 H 3.270782 2.104353 3.093198 3.578276 4.209701 23 H 3.315725 2.147811 3.312603 3.777160 4.186343 6 7 8 9 10 6 H 0.000000 7 H 2.501905 0.000000 8 H 4.308635 2.469539 0.000000 9 C 3.936003 3.933951 3.482845 0.000000 10 H 4.558109 4.737301 3.949962 1.089930 0.000000 11 C 2.956617 3.482840 3.933947 1.354812 2.222690 12 H 2.641216 3.949949 4.737295 2.222690 2.769686 13 C 4.665987 3.846969 3.030309 1.494187 2.263114 14 C 3.231047 3.030306 3.846956 2.305163 3.379446 15 O 3.324815 3.212154 4.615696 3.507436 4.566432 16 O 5.763829 4.615716 3.212164 2.504927 2.920650 17 O 4.314828 3.335846 3.335835 2.354511 3.379033 18 C 3.524113 3.995847 3.493811 2.932417 2.654194 19 H 4.209700 4.638756 3.998461 4.023725 3.639958 20 H 4.186344 4.862416 4.244364 2.749896 2.113732 21 C 2.198383 3.493811 3.995847 3.265255 3.355863 22 H 2.561897 3.998462 4.638756 4.384561 4.410419 23 H 2.483800 4.244363 4.862416 3.263396 3.283350 11 12 13 14 15 11 C 0.000000 12 H 1.089930 0.000000 13 C 2.305163 3.379446 0.000000 14 C 1.494187 2.263115 2.274253 0.000000 15 O 2.504927 2.920650 3.406055 1.217885 0.000000 16 O 3.507436 4.566432 1.217885 3.406055 4.448918 17 O 2.354511 3.379033 1.409803 1.409803 2.242626 18 C 3.265258 3.355871 3.967647 4.382352 5.327411 19 H 4.384564 4.410428 4.969577 5.458001 6.358408 20 H 3.263402 3.283364 3.987400 4.591601 5.625374 21 C 2.932421 2.654200 4.382351 3.967656 4.648386 22 H 4.023729 3.639963 5.458001 4.969587 5.519635 23 H 2.749901 2.113741 4.591598 3.987412 4.637358 16 17 18 19 20 16 O 0.000000 17 O 2.242626 0.000000 18 C 4.648374 4.716599 0.000000 19 H 5.519621 5.747858 1.127622 0.000000 20 H 4.637341 4.912934 1.123323 1.797042 0.000000 21 C 5.327408 4.716604 1.522585 2.163621 2.175331 22 H 6.358405 5.747864 2.163621 2.239430 2.886758 23 H 5.625368 4.912939 2.175331 2.886759 2.279157 21 22 23 21 C 0.000000 22 H 1.127622 0.000000 23 H 1.123323 1.797043 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): 1.2207376 0.8156662 0.6298343 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8795785733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.745929599556E-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 0.005735619 0.000714082 0.004089760 2 6 0.005735606 -0.000714078 0.004089753 3 6 0.000366668 -0.000152534 -0.000150992 4 6 0.000366642 0.000152560 -0.000151008 5 1 0.000879519 0.000072511 0.000627404 6 1 0.000879516 -0.000072511 0.000627406 7 1 -0.000108528 0.000014988 -0.000111920 8 1 -0.000108535 -0.000014986 -0.000111926 9 6 -0.005366035 -0.000119718 -0.005050844 10 1 -0.000310202 0.000002127 -0.000237274 11 6 -0.005366018 0.000119728 -0.005050814 12 1 -0.000310200 -0.000002128 -0.000237268 13 6 -0.002614116 -0.000043028 -0.001597884 14 6 -0.002614105 0.000043031 -0.001597864 15 8 -0.000473805 -0.000110325 0.000824765 16 8 -0.000473817 0.000110305 0.000824782 17 8 -0.000717394 -0.000000005 0.001477808 18 6 0.002226364 0.000007828 0.001049373 19 1 0.000261605 0.000001859 -0.000356791 20 1 -0.000238331 -0.000045159 0.000175522 21 6 0.002226298 -0.000007847 0.001049305 22 1 0.000261597 -0.000001865 -0.000356811 23 1 -0.000238349 0.000045163 0.000175518 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735619 RMS 0.001895691 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 = 0.004596145 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10519 # 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 1.561315 1.401365 0.431126 2 6 0 1.561326 -1.401368 0.431111 3 6 0 0.932520 -0.722895 1.410826 4 6 0 0.932515 0.722877 1.410834 5 1 0 1.461927 2.494592 0.337415 6 1 0 1.461946 -2.494595 0.337389 7 1 0 0.329584 -1.234462 2.177252 8 1 0 0.329575 1.234431 2.177266 9 6 0 -0.354807 0.677028 -1.202930 10 1 0 0.246239 1.385018 -1.773350 11 6 0 -0.354808 -0.677026 -1.202931 12 1 0 0.246238 -1.385016 -1.773351 13 6 0 -1.439993 1.137011 -0.284100 14 6 0 -1.439994 -1.137009 -0.284102 15 8 0 -1.867059 -2.224665 0.058952 16 8 0 -1.867056 2.224667 0.058955 17 8 0 -2.085828 0.000001 0.242907 18 6 0 2.514610 0.761253 -0.508799 19 1 0 3.543724 1.120144 -0.220086 20 1 0 2.337499 1.138642 -1.552106 21 6 0 2.514615 -0.761239 -0.508807 22 1 0 3.543732 -1.120126 -0.220100 23 1 0 2.337505 -1.138618 -1.552118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.802733 0.000000 3 C 2.422329 1.347429 0.000000 4 C 1.347429 2.422329 1.445772 0.000000 5 H 1.101728 3.898354 3.432886 2.138102 0.000000 6 H 3.898354 1.101728 2.138102 3.432886 4.989187 7 H 3.393185 2.143375 1.101200 2.186801 4.309645 8 H 2.143375 3.393185 2.186801 1.101200 2.501055 9 C 2.620367 3.265177 3.232447 2.913943 2.996118 10 H 2.566983 3.788541 3.879852 3.323918 2.676636 11 C 3.265176 2.620368 2.913939 3.232444 3.966403 12 H 3.788544 2.566978 3.323909 3.879848 4.580894 13 C 3.096657 3.995348 3.458445 2.945013 3.263502 14 C 3.995341 3.096665 2.945012 3.458436 4.689985 15 O 5.004034 3.545440 3.452611 4.284064 5.781962 16 O 3.545429 5.004042 4.284076 3.452615 3.351497 17 O 3.911637 3.911648 3.316178 3.316172 4.338028 18 C 1.483904 2.543445 2.896664 2.487868 2.197426 19 H 2.105494 3.272917 3.588182 3.104212 2.556128 20 H 2.145854 3.314701 3.770709 3.305428 2.485058 21 C 2.543445 1.483904 2.487868 2.896664 3.524866 22 H 3.272917 2.105494 3.104213 3.588183 4.208434 23 H 3.314700 2.145854 3.305427 3.770709 4.187742 6 7 8 9 10 6 H 0.000000 7 H 2.501055 0.000000 8 H 4.309645 2.468893 0.000000 9 C 3.966404 3.943071 3.493537 0.000000 10 H 4.580890 4.740872 3.954362 1.089901 0.000000 11 C 2.996120 3.493531 3.943067 1.354054 2.222309 12 H 2.676628 3.954349 4.740867 2.222309 2.770033 13 C 4.689996 3.848836 3.033015 1.494477 2.263349 14 C 3.263518 3.033013 3.848822 2.304909 3.379624 15 O 3.351517 3.208261 4.612787 3.507004 4.566527 16 O 5.781974 4.612807 3.208270 2.504883 2.920337 17 O 4.338045 3.331636 3.331626 2.354834 3.379660 18 C 3.524866 3.996509 3.494741 2.953382 2.670895 19 H 4.208433 4.649957 4.011373 4.044858 3.654613 20 H 4.187743 4.855044 4.236643 2.753820 2.117314 21 C 2.197426 3.494741 3.996509 3.283900 3.369127 22 H 2.556128 4.011374 4.649957 4.403898 4.422871 23 H 2.485058 4.236642 4.855043 3.266044 3.284977 11 12 13 14 15 11 C 0.000000 12 H 1.089901 0.000000 13 C 2.304909 3.379624 0.000000 14 C 1.494477 2.263349 2.274020 0.000000 15 O 2.504883 2.920337 3.406015 1.217812 0.000000 16 O 3.507004 4.566527 1.217812 3.406015 4.449332 17 O 2.354834 3.379660 1.409834 1.409834 2.242953 18 C 3.283904 3.369136 3.978764 4.392355 5.332642 19 H 4.403902 4.422881 4.984156 5.471406 6.367275 20 H 3.266051 3.284992 3.984631 4.588668 5.620111 21 C 2.953386 2.670900 4.392354 3.978773 4.654357 22 H 4.044862 3.654617 5.471405 4.984166 5.529425 23 H 2.753824 2.117323 4.588665 3.984642 4.631782 16 17 18 19 20 16 O 0.000000 17 O 2.242953 0.000000 18 C 4.654345 4.723198 0.000000 19 H 5.529410 5.758553 1.127490 0.000000 20 H 4.631766 4.907586 1.123512 1.797108 0.000000 21 C 5.332639 4.723202 1.522492 2.163799 2.174716 22 H 6.367271 5.758559 2.163799 2.240270 2.886394 23 H 5.620105 4.907591 2.174716 2.886395 2.277260 21 22 23 21 C 0.000000 22 H 1.127490 0.000000 23 H 1.123512 1.797108 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): 1.2179184 0.8108887 0.6274899 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3750473816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.757876955639E-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=2.95D-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 0.005169697 0.000560444 0.003623882 2 6 0.005169684 -0.000560440 0.003623876 3 6 0.000514856 -0.000117814 -0.000096658 4 6 0.000514834 0.000117836 -0.000096674 5 1 0.000784325 0.000047224 0.000559447 6 1 0.000784323 -0.000047224 0.000559449 7 1 -0.000072072 0.000011418 -0.000092386 8 1 -0.000072077 -0.000011416 -0.000092392 9 6 -0.004925066 -0.000090805 -0.004519021 10 1 -0.000315276 -0.000002004 -0.000255732 11 6 -0.004925053 0.000090813 -0.004518996 12 1 -0.000315274 0.000002004 -0.000255726 13 6 -0.002403597 -0.000025985 -0.001427002 14 6 -0.002403589 0.000025986 -0.001426986 15 8 -0.000587937 -0.000060215 0.000735720 16 8 -0.000587949 0.000060198 0.000735732 17 8 -0.000762856 -0.000000004 0.001172119 18 6 0.002168564 0.000009664 0.001017236 19 1 0.000238507 0.000002957 -0.000301036 20 1 -0.000190514 -0.000039784 0.000169513 21 6 0.002168502 -0.000009678 0.001017177 22 1 0.000238499 -0.000002962 -0.000301054 23 1 -0.000190531 0.000039788 0.000169511 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169697 RMS 0.001718524 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 = 0.004785978 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36400 # 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 1.574751 1.402680 0.440394 2 6 0 1.574761 -1.402683 0.440380 3 6 0 0.934073 -0.723173 1.410724 4 6 0 0.934068 0.723155 1.410732 5 1 0 1.485805 2.497452 0.354279 6 1 0 1.485824 -2.497455 0.354253 7 1 0 0.327594 -1.234187 2.174738 8 1 0 0.327586 1.234156 2.174752 9 6 0 -0.367673 0.676701 -1.214666 10 1 0 0.236317 1.384997 -1.781565 11 6 0 -0.367673 -0.676700 -1.214666 12 1 0 0.236316 -1.384996 -1.781567 13 6 0 -1.446251 1.136922 -0.287786 14 6 0 -1.446252 -1.136920 -0.287787 15 8 0 -1.868387 -2.224801 0.060386 16 8 0 -1.868384 2.224802 0.060389 17 8 0 -2.087475 0.000001 0.245064 18 6 0 2.520370 0.761212 -0.506043 19 1 0 3.552282 1.120599 -0.228700 20 1 0 2.331766 1.137742 -1.547842 21 6 0 2.520375 -0.761198 -0.506051 22 1 0 3.552290 -1.120581 -0.228714 23 1 0 2.331772 -1.137718 -1.547854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.805364 0.000000 3 C 2.423068 1.346768 0.000000 4 C 1.346768 2.423068 1.446328 0.000000 5 H 1.101750 3.902100 3.434081 2.137437 0.000000 6 H 3.902100 1.101750 2.137437 3.434081 4.994908 7 H 3.393585 2.142852 1.101213 2.186939 4.310529 8 H 2.142852 3.393585 2.186939 1.101213 2.500302 9 C 2.653164 3.291818 3.247594 2.930768 3.035145 10 H 2.593998 3.807839 3.888697 3.334015 2.713044 11 C 3.291817 2.653165 2.930765 3.247590 3.996525 12 H 3.807842 2.593992 3.334006 3.888693 4.603962 13 C 3.118866 4.013270 3.465665 2.953318 3.295488 14 C 4.013263 3.118875 2.953317 3.465657 4.713584 15 O 5.015797 3.560272 3.454284 4.285747 5.799711 16 O 3.560262 5.015804 4.285759 3.454289 3.378061 17 O 3.926520 3.926531 3.318358 3.318352 4.360908 18 C 1.483718 2.544079 2.897194 2.488338 2.196590 19 H 2.106629 3.274936 3.597530 3.114601 2.550669 20 H 2.143909 3.313584 3.764262 3.298273 2.486469 21 C 2.544078 1.483718 2.488338 2.897194 3.525522 22 H 3.274937 2.106629 3.114602 3.597531 4.207185 23 H 3.313583 2.143909 3.298272 3.764260 4.189061 6 7 8 9 10 6 H 0.000000 7 H 2.500302 0.000000 8 H 4.310529 2.468343 0.000000 9 C 3.996527 3.952588 3.504610 0.000000 10 H 4.603958 4.745608 3.960243 1.089891 0.000000 11 C 3.035146 3.504605 3.952583 1.353401 2.221885 12 H 2.713036 3.960231 4.745603 2.221885 2.769993 13 C 4.713595 3.851326 3.036452 1.494738 2.263615 14 C 3.295504 3.036450 3.851312 2.304704 3.379716 15 O 3.378081 3.205329 4.610555 3.506652 4.566531 16 O 5.799723 4.610575 3.205338 2.504898 2.920245 17 O 4.360926 3.328577 3.328566 2.355091 3.380155 18 C 3.525522 3.997058 3.495517 2.974908 2.689417 19 H 4.207184 4.660487 4.023448 4.066352 3.671092 20 H 4.189062 4.847716 4.228917 2.758720 2.122891 21 C 2.196590 3.495517 3.997058 3.303106 3.383787 22 H 2.550669 4.023450 4.660488 4.423622 4.436772 23 H 2.486469 4.228916 4.847715 3.269576 3.287802 11 12 13 14 15 11 C 0.000000 12 H 1.089891 0.000000 13 C 2.304704 3.379716 0.000000 14 C 1.494738 2.263615 2.273842 0.000000 15 O 2.504898 2.920246 3.405965 1.217746 0.000000 16 O 3.506652 4.566531 1.217746 3.405965 4.449603 17 O 2.355091 3.380156 1.409853 1.409853 2.243178 18 C 3.303109 3.383796 3.990348 4.402798 5.338380 19 H 4.423625 4.436782 4.998908 5.485000 6.376434 20 H 3.269583 3.287817 3.982606 4.586420 5.615547 21 C 2.974912 2.689422 4.402797 3.990356 4.660924 22 H 4.066355 3.671096 5.484999 4.998918 5.539550 23 H 2.758723 2.122900 4.586416 3.982617 4.627042 16 17 18 19 20 16 O 0.000000 17 O 2.243178 0.000000 18 C 4.660912 4.730310 0.000000 19 H 5.539535 5.769493 1.127351 0.000000 20 H 4.627025 4.902923 1.123695 1.797245 0.000000 21 C 5.338376 4.730315 1.522411 2.164005 2.174138 22 H 6.376431 5.769498 2.164005 2.241181 2.886140 23 H 5.615540 4.902928 2.174138 2.886141 2.275460 21 22 23 21 C 0.000000 22 H 1.127351 0.000000 23 H 1.123696 1.797245 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): 1.2151861 0.8059551 0.6250580 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8610082778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.768725919624E-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 0.004676324 0.000443061 0.003226683 2 6 0.004676310 -0.000443058 0.003226676 3 6 0.000656472 -0.000092338 -0.000031914 4 6 0.000656453 0.000092357 -0.000031930 5 1 0.000698143 0.000028678 0.000497740 6 1 0.000698141 -0.000028678 0.000497741 7 1 -0.000041147 0.000009181 -0.000074426 8 1 -0.000041152 -0.000009180 -0.000074431 9 6 -0.004542080 -0.000069047 -0.004070135 10 1 -0.000317183 -0.000004368 -0.000267236 11 6 -0.004542071 0.000069053 -0.004070117 12 1 -0.000317181 0.000004368 -0.000267233 13 6 -0.002216776 -0.000014370 -0.001280293 14 6 -0.002216769 0.000014371 -0.001280280 15 8 -0.000677592 -0.000020686 0.000647879 16 8 -0.000677602 0.000020671 0.000647886 17 8 -0.000805292 -0.000000004 0.000916024 18 6 0.002098457 0.000011322 0.000984711 19 1 0.000218593 0.000003504 -0.000253632 20 1 -0.000150510 -0.000035171 0.000162639 21 6 0.002098400 -0.000011333 0.000984659 22 1 0.000218586 -0.000003508 -0.000253647 23 1 -0.000150524 0.000035174 0.000162637 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676324 RMS 0.001567281 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 = 0.004904063 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.62280 # 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 1.588086 1.403819 0.449446 2 6 0 1.588097 -1.403822 0.449431 3 6 0 0.936178 -0.723402 1.410821 4 6 0 0.936172 0.723384 1.410829 5 1 0 1.509089 2.499924 0.370702 6 1 0 1.509108 -2.499927 0.370676 7 1 0 0.326458 -1.233942 2.172583 8 1 0 0.326449 1.233911 2.172596 9 6 0 -0.380688 0.676419 -1.226289 10 1 0 0.225370 1.384831 -1.790840 11 6 0 -0.380689 -0.676417 -1.226290 12 1 0 0.225369 -1.384830 -1.790842 13 6 0 -1.452585 1.136855 -0.291418 14 6 0 -1.452586 -1.136853 -0.291420 15 8 0 -1.870011 -2.224869 0.061761 16 8 0 -1.870009 2.224871 0.061763 17 8 0 -2.089362 0.000001 0.246904 18 6 0 2.526459 0.761178 -0.503125 19 1 0 3.560890 1.121077 -0.236627 20 1 0 2.326774 1.136887 -1.543346 21 6 0 2.526464 -0.761164 -0.503134 22 1 0 3.560897 -1.121060 -0.236641 23 1 0 2.326779 -1.136863 -1.543359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.807641 0.000000 3 C 2.423695 1.346195 0.000000 4 C 1.346195 2.423695 1.446786 0.000000 5 H 1.101766 3.905339 3.435100 2.136865 0.000000 6 H 3.905339 1.101766 2.136865 3.435100 4.999851 7 H 3.393920 2.142392 1.101222 2.187040 4.311281 8 H 2.142392 3.393919 2.187040 1.101222 2.499649 9 C 2.685753 3.318366 3.263125 2.948003 3.073566 10 H 2.622258 3.827849 3.898786 3.345660 2.750205 11 C 3.318365 2.685754 2.947999 3.263122 4.026262 12 H 3.827851 2.622253 3.345651 3.898782 4.627258 13 C 3.140992 4.031084 3.473379 2.962223 3.326841 14 C 4.031077 3.141001 2.962222 3.473370 4.736673 15 O 5.027536 3.575321 3.456742 4.287989 5.816996 16 O 3.575311 5.027544 4.288001 3.456746 3.404320 17 O 3.941491 3.941502 3.321431 3.321424 4.383353 18 C 1.483550 2.544624 2.897613 2.488706 2.195872 19 H 2.107745 3.276844 3.606287 3.124326 2.545575 20 H 2.141993 3.312402 3.757864 3.291187 2.487983 21 C 2.544624 1.483550 2.488706 2.897613 3.526094 22 H 3.276845 2.107746 3.124327 3.606288 4.205985 23 H 3.312401 2.141992 3.291186 3.757863 4.190283 6 7 8 9 10 6 H 0.000000 7 H 2.499649 0.000000 8 H 4.311281 2.467853 0.000000 9 C 4.026264 3.962558 3.516143 0.000000 10 H 4.627254 4.751517 3.967597 1.089896 0.000000 11 C 3.073568 3.516138 3.962553 1.352837 2.221435 12 H 2.750197 3.967584 4.751511 2.221435 2.769661 13 C 4.736684 3.854474 3.040682 1.494974 2.263911 14 C 3.326856 3.040680 3.854460 2.304539 3.379748 15 O 3.404340 3.203433 4.609038 3.506370 4.566475 16 O 5.817007 4.609058 3.203442 2.504967 2.920346 17 O 4.383371 3.326716 3.326705 2.355293 3.380554 18 C 3.526094 3.997489 3.496141 2.996941 2.709642 19 H 4.205984 4.670327 4.034686 4.088177 3.689286 20 H 4.190284 4.840478 4.221249 2.764581 2.130405 21 C 2.195872 3.496141 3.997489 3.322820 3.399781 22 H 2.545575 4.034687 4.670329 4.443696 4.452052 23 H 2.487983 4.221248 4.840477 3.273974 3.291825 11 12 13 14 15 11 C 0.000000 12 H 1.089896 0.000000 13 C 2.304539 3.379748 0.000000 14 C 1.494974 2.263911 2.273708 0.000000 15 O 2.504967 2.920346 3.405902 1.217686 0.000000 16 O 3.506370 4.566475 1.217686 3.405902 4.449741 17 O 2.355293 3.380554 1.409863 1.409863 2.243310 18 C 3.322823 3.399790 4.002342 4.413631 5.344579 19 H 4.443699 4.452061 5.013799 5.498745 6.385850 20 H 3.273982 3.291840 3.981316 4.584843 5.611665 21 C 2.996944 2.709647 4.413630 4.002350 4.668033 22 H 4.088180 3.689290 5.498744 5.013808 5.549974 23 H 2.764585 2.130413 4.584838 3.981326 4.623118 16 17 18 19 20 16 O 0.000000 17 O 2.243310 0.000000 18 C 4.668021 4.737904 0.000000 19 H 5.549960 5.780653 1.127207 0.000000 20 H 4.623102 4.898955 1.123873 1.797445 0.000000 21 C 5.344575 4.737908 1.522342 2.164231 2.173595 22 H 6.385847 5.780659 2.164231 2.242137 2.885977 23 H 5.611658 4.898960 2.173595 2.885978 2.273750 21 22 23 21 C 0.000000 22 H 1.127207 0.000000 23 H 1.123874 1.797445 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): 1.2125225 0.8008767 0.6225438 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3375562578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.778635772296E-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 0.004246499 0.000351750 0.002888342 2 6 0.004246484 -0.000351747 0.002888333 3 6 0.000787012 -0.000073049 0.000041971 4 6 0.000786997 0.000073065 0.000041958 5 1 0.000621612 0.000015438 0.000442803 6 1 0.000621611 -0.000015438 0.000442804 7 1 -0.000014541 0.000007673 -0.000057430 8 1 -0.000014546 -0.000007672 -0.000057434 9 6 -0.004209771 -0.000052439 -0.003691679 10 1 -0.000316909 -0.000005603 -0.000273303 11 6 -0.004209765 0.000052444 -0.003691664 12 1 -0.000316909 0.000005602 -0.000273301 13 6 -0.002054180 -0.000006703 -0.001158559 14 6 -0.002054175 0.000006702 -0.001158548 15 8 -0.000743850 0.000008939 0.000562407 16 8 -0.000743860 -0.000008952 0.000562411 17 8 -0.000839187 -0.000000003 0.000706668 18 6 0.002019961 0.000012433 0.000950788 19 1 0.000201297 0.000003789 -0.000213856 20 1 -0.000117484 -0.000031237 0.000155207 21 6 0.002019911 -0.000012441 0.000950743 22 1 0.000201290 -0.000003793 -0.000213869 23 1 -0.000117496 0.000031240 0.000155206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246499 RMS 0.001438427 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 = 0.004935381 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.88160 # OF POINTS ALONG THE PATH = 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 1.601291 1.404802 0.458281 2 6 0 1.601301 -1.404805 0.458266 3 6 0 0.938869 -0.723591 1.411174 4 6 0 0.938864 0.723573 1.411182 5 1 0 1.531675 2.502038 0.386611 6 1 0 1.531694 -2.502041 0.386585 7 1 0 0.326204 -1.233717 2.170855 8 1 0 0.326195 1.233686 2.170869 9 6 0 -0.393841 0.676175 -1.237810 10 1 0 0.213466 1.384562 -1.801082 11 6 0 -0.393841 -0.676173 -1.237811 12 1 0 0.213465 -1.384560 -1.801083 13 6 0 -1.458989 1.136804 -0.295009 14 6 0 -1.458990 -1.136802 -0.295011 15 8 0 -1.871912 -2.224881 0.063051 16 8 0 -1.871909 2.224883 0.063054 17 8 0 -2.091481 0.000001 0.248448 18 6 0 2.532824 0.761150 -0.500065 19 1 0 3.569520 1.121569 -0.243888 20 1 0 2.322494 1.136075 -1.538657 21 6 0 2.532829 -0.761136 -0.500074 22 1 0 3.569528 -1.121552 -0.243903 23 1 0 2.322498 -1.136050 -1.538669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.809607 0.000000 3 C 2.424224 1.345697 0.000000 4 C 1.345697 2.424224 1.447164 0.000000 5 H 1.101776 3.908120 3.435961 2.136377 0.000000 6 H 3.908120 1.101776 2.136377 3.435961 5.004079 7 H 3.394191 2.141986 1.101228 2.187107 4.311908 8 H 2.141986 3.394191 2.187107 1.101228 2.499095 9 C 2.718119 3.344808 3.279112 2.965721 3.111291 10 H 2.651639 3.848546 3.910128 3.358831 2.787908 11 C 3.344807 2.718120 2.965718 3.279108 4.055538 12 H 3.848549 2.651633 3.358822 3.910124 4.650734 13 C 3.163002 4.048775 3.481645 2.971792 3.357461 14 C 4.048768 3.163010 2.971791 3.481636 4.759186 15 O 5.039240 3.590533 3.460029 4.290839 5.833769 16 O 3.590523 5.039247 4.290851 3.460033 3.430145 17 O 3.956521 3.956532 3.325438 3.325432 4.405285 18 C 1.483399 2.545092 2.897927 2.488973 2.195265 19 H 2.108836 3.278639 3.614439 3.133370 2.540873 20 H 2.140119 3.311177 3.751570 3.284225 2.489560 21 C 2.545092 1.483399 2.488973 2.897927 3.526588 22 H 3.278641 2.108836 3.133372 3.614441 4.204854 23 H 3.311175 2.140119 3.284224 3.751568 4.191395 6 7 8 9 10 6 H 0.000000 7 H 2.499095 0.000000 8 H 4.311908 2.467402 0.000000 9 C 4.055539 3.973053 3.528223 0.000000 10 H 4.650730 4.758611 3.976413 1.089912 0.000000 11 C 3.111292 3.528218 3.973048 1.352348 2.220974 12 H 2.787900 3.976400 4.758605 2.220974 2.769122 13 C 4.759196 3.858338 3.045787 1.495190 2.264231 14 C 3.357475 3.045785 3.858324 2.304409 3.379739 15 O 3.430164 3.202649 4.608281 3.506146 4.566384 16 O 5.833781 4.608301 3.202658 2.505080 2.920604 17 O 4.405303 3.326095 3.326084 2.355453 3.380882 18 C 3.526588 3.997810 3.496626 3.019413 2.731430 19 H 4.204853 4.679472 4.045093 4.110290 3.709059 20 H 4.191397 4.833380 4.213706 2.771369 2.139769 21 C 2.195265 3.496626 3.997810 3.342979 3.417029 22 H 2.540872 4.045094 4.679474 4.464075 4.468620 23 H 2.489560 4.213705 4.833379 3.279203 3.297024 11 12 13 14 15 11 C 0.000000 12 H 1.089912 0.000000 13 C 2.304409 3.379739 0.000000 14 C 1.495190 2.264231 2.273606 0.000000 15 O 2.505081 2.920604 3.405824 1.217632 0.000000 16 O 3.506146 4.566384 1.217632 3.405824 4.449763 17 O 2.355453 3.380882 1.409863 1.409863 2.243364 18 C 3.342983 3.417038 4.014690 4.424800 5.351185 19 H 4.464078 4.468630 5.028792 5.512601 6.395477 20 H 3.279211 3.297040 3.980737 4.583912 5.608434 21 C 3.019416 2.731434 4.424798 4.014698 4.675618 22 H 4.110293 3.709062 5.512601 5.028801 5.560650 23 H 2.771372 2.139776 4.583907 3.980747 4.619972 16 17 18 19 20 16 O 0.000000 17 O 2.243364 0.000000 18 C 4.675606 4.745927 0.000000 19 H 5.560636 5.791998 1.127062 0.000000 20 H 4.619956 4.895669 1.124046 1.797697 0.000000 21 C 5.351181 4.745931 1.522285 2.164472 2.173086 22 H 6.395474 5.792004 2.164472 2.243121 2.885890 23 H 5.608426 4.895673 2.173086 2.885892 2.272125 21 22 23 21 C 0.000000 22 H 1.127062 0.000000 23 H 1.124046 1.797697 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): 1.2099080 0.7956683 0.6199551 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8050262647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.787744161490E-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 0.003871524 0.000279580 0.002599777 2 6 0.003871509 -0.000279578 0.002599767 3 6 0.000904245 -0.000057980 0.000122638 4 6 0.000904233 0.000057993 0.000122628 5 1 0.000554369 0.000006239 0.000394421 6 1 0.000554367 -0.000006238 0.000394421 7 1 0.000008550 0.000006550 -0.000041140 8 1 0.000008546 -0.000006549 -0.000041143 9 6 -0.003921140 -0.000039609 -0.003372330 10 1 -0.000315039 -0.000006181 -0.000275078 11 6 -0.003921136 0.000039613 -0.003372318 12 1 -0.000315039 0.000006181 -0.000275076 13 6 -0.001913555 -0.000001785 -0.001059278 14 6 -0.001913550 0.000001785 -0.001059269 15 8 -0.000789388 0.000029872 0.000479857 16 8 -0.000789396 -0.000029884 0.000479857 17 8 -0.000861901 -0.000000003 0.000538516 18 6 0.001935778 0.000012934 0.000915150 19 1 0.000186104 0.000003927 -0.000180719 20 1 -0.000090451 -0.000027843 0.000147470 21 6 0.001935733 -0.000012940 0.000915111 22 1 0.000186097 -0.000003930 -0.000180730 23 1 -0.000090462 0.000027845 0.000147469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921140 RMS 0.001328485 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 = 0.004878460 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.14041 # 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 1.614333 1.405645 0.466905 2 6 0 1.614344 -1.405648 0.466890 3 6 0 0.942169 -0.723746 1.411838 4 6 0 0.942164 0.723728 1.411846 5 1 0 1.553495 2.503826 0.401959 6 1 0 1.553514 -2.503829 0.401933 7 1 0 0.326856 -1.233506 2.169627 8 1 0 0.326847 1.233476 2.169640 9 6 0 -0.407115 0.675963 -1.249237 10 1 0 0.200677 1.384225 -1.812187 11 6 0 -0.407116 -0.675962 -1.249238 12 1 0 0.200676 -1.384223 -1.812188 13 6 0 -1.465458 1.136765 -0.298575 14 6 0 -1.465460 -1.136764 -0.298576 15 8 0 -1.874061 -2.224845 0.064232 16 8 0 -1.874059 2.224847 0.064235 17 8 0 -2.093815 0.000001 0.249722 18 6 0 2.539412 0.761127 -0.496886 19 1 0 3.578142 1.122068 -0.250515 20 1 0 2.318882 1.135303 -1.533812 21 6 0 2.539416 -0.761113 -0.496895 22 1 0 3.578150 -1.122051 -0.250531 23 1 0 2.318887 -1.135278 -1.533825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.811293 0.000000 3 C 2.424667 1.345264 0.000000 4 C 1.345264 2.424667 1.447475 0.000000 5 H 1.101781 3.910487 3.436684 2.135965 0.000000 6 H 3.910487 1.101781 2.135965 3.436684 5.007655 7 H 3.394405 2.141628 1.101231 2.187145 4.312418 8 H 2.141628 3.394404 2.187145 1.101231 2.498630 9 C 2.750243 3.371127 3.295614 2.983990 3.148257 10 H 2.682004 3.869889 3.922715 3.373492 2.825963 11 C 3.371126 2.750243 2.983987 3.295611 4.084299 12 H 3.869891 2.681998 3.373483 3.922711 4.674344 13 C 3.184866 4.066323 3.490514 2.982077 3.387283 14 C 4.066317 3.184875 2.982076 3.490505 4.781081 15 O 5.050891 3.605855 3.464173 4.294330 5.850003 16 O 3.605844 5.050899 4.294342 3.464177 3.455432 17 O 3.971570 3.971580 3.330393 3.330387 4.426645 18 C 1.483262 2.545492 2.898148 2.489148 2.194756 19 H 2.109894 3.280324 3.621989 3.141735 2.536568 20 H 2.138304 3.309927 3.745432 3.277445 2.491161 21 C 2.545492 1.483262 2.489148 2.898148 3.527011 22 H 3.280325 2.109894 3.141737 3.621991 4.203802 23 H 3.309925 2.138303 3.277444 3.745430 4.192394 6 7 8 9 10 6 H 0.000000 7 H 2.498630 0.000000 8 H 4.312418 2.466982 0.000000 9 C 4.084300 3.984146 3.540938 0.000000 10 H 4.674340 4.766895 3.986677 1.089935 0.000000 11 C 3.148259 3.540933 3.984141 1.351925 2.220516 12 H 2.825955 3.986664 4.766889 2.220516 2.768448 13 C 4.781091 3.862979 3.051852 1.495389 2.264568 14 C 3.387297 3.051850 3.862964 2.304306 3.379706 15 O 3.455452 3.203042 4.608332 3.505969 4.566276 16 O 5.850014 4.608352 3.203051 2.505229 2.920982 17 O 4.426662 3.326744 3.326733 2.355580 3.381159 18 C 3.527011 3.998032 3.496987 3.042253 2.754623 19 H 4.203801 4.687929 4.054687 4.132642 3.730257 20 H 4.192395 4.826478 4.206353 2.779035 2.150871 21 C 2.194756 3.496987 3.998032 3.363518 3.435428 22 H 2.536567 4.054688 4.687931 4.484708 4.486369 23 H 2.491162 4.206352 4.826476 3.285220 3.303361 11 12 13 14 15 11 C 0.000000 12 H 1.089935 0.000000 13 C 2.304306 3.379706 0.000000 14 C 1.495389 2.264568 2.273529 0.000000 15 O 2.505229 2.920982 3.405732 1.217582 0.000000 16 O 3.505969 4.566276 1.217582 3.405732 4.449691 17 O 2.355580 3.381159 1.409856 1.409856 2.243354 18 C 3.363522 3.435437 4.027334 4.436249 5.358136 19 H 4.484712 4.486379 5.043851 5.526532 6.405265 20 H 3.285229 3.303377 3.980835 4.583594 5.605811 21 C 3.042256 2.754627 4.436248 4.027341 4.683605 22 H 4.132645 3.730260 5.526531 5.043860 5.571520 23 H 2.779038 2.150878 4.583589 3.980844 4.617549 16 17 18 19 20 16 O 0.000000 17 O 2.243354 0.000000 18 C 4.683594 4.754316 0.000000 19 H 5.571506 5.803479 1.126916 0.000000 20 H 4.617533 4.893035 1.124214 1.797988 0.000000 21 C 5.358132 4.754320 1.522240 2.164723 2.172608 22 H 6.405261 5.803484 2.164723 2.244119 2.885864 23 H 5.605803 4.893039 2.172608 2.885866 2.270581 21 22 23 21 C 0.000000 22 H 1.126916 0.000000 23 H 1.124214 1.797989 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): 1.2073229 0.7903475 0.6173016 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2639780743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.796167244731E-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=1.05D-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 0.003543276 0.000221939 0.002352774 2 6 0.003543261 -0.000221937 0.002352763 3 6 0.001007480 -0.000045875 0.000207254 4 6 0.001007471 0.000045886 0.000207245 5 1 0.000495537 0.000000056 0.000351997 6 1 0.000495535 -0.000000056 0.000351997 7 1 0.000028699 0.000005634 -0.000025511 8 1 0.000028696 -0.000005633 -0.000025515 9 6 -0.003669561 -0.000029603 -0.003101935 10 1 -0.000311915 -0.000006421 -0.000273485 11 6 -0.003669557 0.000029606 -0.003101926 12 1 -0.000311914 0.000006421 -0.000273484 13 6 -0.001791530 0.000001250 -0.000978736 14 6 -0.001791527 -0.000001250 -0.000978728 15 8 -0.000817633 0.000043609 0.000400620 16 8 -0.000817640 -0.000043618 0.000400617 17 8 -0.000872804 -0.000000003 0.000405161 18 6 0.001847929 0.000012907 0.000878015 19 1 0.000172593 0.000003962 -0.000153172 20 1 -0.000068431 -0.000024869 0.000139626 21 6 0.001847888 -0.000012912 0.000877980 22 1 0.000172587 -0.000003964 -0.000153182 23 1 -0.000068441 0.000024872 0.000139625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669561 RMS 0.001234251 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 = 0.004742168 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.39921 # OF POINTS ALONG THE PATH = 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 1.627188 1.406363 0.475321 2 6 0 1.627199 -1.406366 0.475306 3 6 0 0.946085 -0.723874 1.412862 4 6 0 0.946080 0.723856 1.412870 5 1 0 1.574504 2.505321 0.416714 6 1 0 1.574522 -2.505325 0.416688 7 1 0 0.328432 -1.233310 2.168964 8 1 0 0.328422 1.233279 2.168977 9 6 0 -0.420498 0.675779 -1.260580 10 1 0 0.187086 1.383850 -1.824049 11 6 0 -0.420499 -0.675778 -1.260581 12 1 0 0.187085 -1.383849 -1.824050 13 6 0 -1.471988 1.136735 -0.302131 14 6 0 -1.471990 -1.136733 -0.302133 15 8 0 -1.876429 -2.224773 0.065282 16 8 0 -1.876427 2.224775 0.065284 17 8 0 -2.096336 0.000001 0.250755 18 6 0 2.546165 0.761108 -0.493613 19 1 0 3.586723 1.122566 -0.256548 20 1 0 2.315892 1.134571 -1.528852 21 6 0 2.546169 -0.761094 -0.493622 22 1 0 3.586730 -1.122549 -0.256564 23 1 0 2.315896 -1.134546 -1.528865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.812728 0.000000 3 C 2.425034 1.344887 0.000000 4 C 1.344887 2.425034 1.447729 0.000000 5 H 1.101781 3.912481 3.437284 2.135618 0.000000 6 H 3.912481 1.101781 2.135618 3.437284 5.010646 7 H 3.394564 2.141313 1.101231 2.187159 4.312822 8 H 2.141313 3.394564 2.187159 1.101231 2.498246 9 C 2.782108 3.397307 3.312684 3.002862 3.184427 10 H 2.713209 3.891820 3.936518 3.389588 2.864201 11 C 3.397306 2.782109 3.002859 3.312680 4.112511 12 H 3.891823 2.713204 3.389580 3.936514 4.698042 13 C 3.206560 4.083715 3.500021 2.993118 3.416267 14 C 4.083709 3.206568 2.993117 3.500012 4.802335 15 O 5.062471 3.621232 3.469187 4.298484 5.865683 16 O 3.621222 5.062479 4.298496 3.469191 3.480105 17 O 3.986592 3.986603 3.336288 3.336281 4.447385 18 C 1.483140 2.545829 2.898288 2.489244 2.194334 19 H 2.110912 3.281896 3.628945 3.149432 2.532651 20 H 2.136561 3.308672 3.739501 3.270902 2.492757 21 C 2.545829 1.483140 2.489244 2.898288 3.527367 22 H 3.281898 2.110912 3.149434 3.628947 4.202833 23 H 3.308670 2.136560 3.270901 3.739499 4.193278 6 7 8 9 10 6 H 0.000000 7 H 2.498246 0.000000 8 H 4.312822 2.466589 0.000000 9 C 4.112512 3.995909 3.554370 0.000000 10 H 4.698038 4.776364 3.998362 1.089964 0.000000 11 C 3.184428 3.554366 3.995903 1.351557 2.220073 12 H 2.864192 3.998350 4.776358 2.220073 2.767699 13 C 4.802346 3.868454 3.058950 1.495572 2.264912 14 C 3.416282 3.058948 3.868439 2.304226 3.379660 15 O 3.480124 3.204667 4.609233 3.505830 4.566161 16 O 5.865694 4.609253 3.204675 2.505400 2.921441 17 O 4.447403 3.328675 3.328664 2.355683 3.381400 18 C 3.527367 3.998169 3.497243 3.065389 2.779050 19 H 4.202831 4.695713 4.063490 4.155180 3.752714 20 H 4.193280 4.819823 4.199251 2.787524 2.163584 21 C 2.194334 3.497243 3.998169 3.384368 3.454866 22 H 2.532650 4.063491 4.695715 4.505542 4.505178 23 H 2.492758 4.199250 4.819821 3.291976 3.310784 11 12 13 14 15 11 C 0.000000 12 H 1.089964 0.000000 13 C 2.304226 3.379660 0.000000 14 C 1.495572 2.264912 2.273468 0.000000 15 O 2.505400 2.921441 3.405628 1.217536 0.000000 16 O 3.505830 4.566161 1.217536 3.405628 4.449547 17 O 2.355683 3.381400 1.409843 1.409843 2.243296 18 C 3.384372 3.454875 4.040212 4.447924 5.365369 19 H 4.505546 4.505188 5.058937 5.540495 6.415161 20 H 3.291985 3.310800 3.981568 4.583853 5.603750 21 C 3.065391 2.779054 4.447923 4.040220 4.691919 22 H 4.155182 3.752716 5.540494 5.058945 5.582526 23 H 2.787526 2.163590 4.583848 3.981577 4.615787 16 17 18 19 20 16 O 0.000000 17 O 2.243296 0.000000 18 C 4.691908 4.763001 0.000000 19 H 5.582512 5.815038 1.126771 0.000000 20 H 4.615771 4.891012 1.124375 1.798308 0.000000 21 C 5.365365 4.763005 1.522202 2.164979 2.172159 22 H 6.415157 5.815044 2.164979 2.245115 2.885886 23 H 5.603741 4.891015 2.172159 2.885888 2.269118 21 22 23 21 C 0.000000 22 H 1.126771 0.000000 23 H 1.124375 1.798308 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): 1.2047492 0.7849327 0.6145936 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7151559186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.804001356087E-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 0.003254417 0.000175676 0.002140102 2 6 0.003254403 -0.000175674 0.002140090 3 6 0.001096977 -0.000035950 0.000292986 4 6 0.001096971 0.000035959 0.000292979 5 1 0.000444069 -0.000003904 0.000314794 6 1 0.000444067 0.000003904 0.000314793 7 1 0.000046313 0.000004844 -0.000010597 8 1 0.000046310 -0.000004843 -0.000010599 9 6 -0.003448897 -0.000021747 -0.002871533 10 1 -0.000307724 -0.000006510 -0.000269280 11 6 -0.003448895 0.000021750 -0.002871526 12 1 -0.000307724 0.000006510 -0.000269279 13 6 -0.001684702 0.000003009 -0.000913151 14 6 -0.001684699 -0.000003010 -0.000913145 15 8 -0.000832124 0.000051706 0.000325074 16 8 -0.000832131 -0.000051714 0.000325069 17 8 -0.000872507 -0.000000002 0.000300339 18 6 0.001758066 0.000012500 0.000839875 19 1 0.000160431 0.000003906 -0.000130233 20 1 -0.000050535 -0.000022222 0.000131821 21 6 0.001758030 -0.000012503 0.000839845 22 1 0.000160426 -0.000003908 -0.000130242 23 1 -0.000050543 0.000022224 0.000131820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448897 RMS 0.001152909 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 = 0.004542798 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65802 # 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 1.639833 1.406967 0.483536 2 6 0 1.639843 -1.406970 0.483521 3 6 0 0.950616 -0.723978 1.414288 4 6 0 0.950611 0.723960 1.414296 5 1 0 1.594675 2.506557 0.430859 6 1 0 1.594694 -2.506560 0.430833 7 1 0 0.330937 -1.233126 2.168920 8 1 0 0.330928 1.233096 2.168933 9 6 0 -0.433975 0.675619 -1.271847 10 1 0 0.172777 1.383461 -1.836557 11 6 0 -0.433976 -0.675617 -1.271848 12 1 0 0.172776 -1.383460 -1.836559 13 6 0 -1.478572 1.136711 -0.305692 14 6 0 -1.478573 -1.136709 -0.305694 15 8 0 -1.878987 -2.224675 0.066181 16 8 0 -1.878984 2.224677 0.066184 17 8 0 -2.099015 0.000001 0.251578 18 6 0 2.553031 0.761093 -0.490269 19 1 0 3.595232 1.123057 -0.262028 20 1 0 2.313472 1.133881 -1.523811 21 6 0 2.553035 -0.761079 -0.490278 22 1 0 3.595239 -1.123040 -0.262045 23 1 0 2.313476 -1.133856 -1.523825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.813937 0.000000 3 C 2.425334 1.344559 0.000000 4 C 1.344559 2.425334 1.447937 0.000000 5 H 1.101777 3.914142 3.437775 2.135327 0.000000 6 H 3.914142 1.101777 2.135327 3.437775 5.013117 7 H 3.394675 2.141034 1.101229 2.187153 4.313134 8 H 2.141034 3.394675 2.187153 1.101229 2.497932 9 C 2.813702 3.423334 3.330358 3.022380 3.219777 10 H 2.745112 3.914275 3.951497 3.407054 2.902467 11 C 3.423333 2.813702 3.022376 3.330355 4.140153 12 H 3.914278 2.745106 3.407045 3.951493 4.721780 13 C 3.228059 4.100937 3.510192 3.004938 3.444392 14 C 4.100930 3.228068 3.004937 3.510183 4.822940 15 O 5.073963 3.636616 3.475074 4.303311 5.880806 16 O 3.636606 5.073970 4.303323 3.475078 3.504105 17 O 4.001542 4.001552 3.343095 3.343089 4.467472 18 C 1.483030 2.546110 2.898362 2.489276 2.193984 19 H 2.111884 3.283356 3.635322 3.156479 2.529109 20 H 2.134903 3.307428 3.733824 3.264644 2.494323 21 C 2.546110 1.483030 2.489276 2.898362 3.527661 22 H 3.283358 2.111885 3.156481 3.635324 4.201945 23 H 3.307427 2.134902 3.264643 3.733823 4.194052 6 7 8 9 10 6 H 0.000000 7 H 2.497932 0.000000 8 H 4.313134 2.466222 0.000000 9 C 4.140154 4.008401 3.568589 0.000000 10 H 4.721776 4.787003 4.011431 1.089994 0.000000 11 C 3.219778 3.568584 4.008396 1.351236 2.219651 12 H 2.902459 4.011418 4.786997 2.219651 2.766921 13 C 4.822951 3.874811 3.067140 1.495742 2.265256 14 C 3.444406 3.067139 3.874796 2.304164 3.379609 15 O 3.504124 3.207561 4.611016 3.505722 4.566048 16 O 5.880817 4.611036 3.207569 2.505585 2.921950 17 O 4.467489 3.331887 3.331875 2.355767 3.381613 18 C 3.527661 3.998237 3.497411 3.088750 2.804540 19 H 4.201944 4.702843 4.071531 4.177852 3.776261 20 H 4.194054 4.813464 4.192456 2.796776 2.177769 21 C 2.193984 3.497411 3.998237 3.405464 3.475219 22 H 2.529108 4.071532 4.702846 4.526526 4.524918 23 H 2.494323 4.192455 4.813462 3.299421 3.319229 11 12 13 14 15 11 C 0.000000 12 H 1.089994 0.000000 13 C 2.304164 3.379609 0.000000 14 C 1.495742 2.265256 2.273420 0.000000 15 O 2.505585 2.921950 3.405516 1.217494 0.000000 16 O 3.505722 4.566048 1.217494 3.405516 4.449352 17 O 2.355767 3.381613 1.409826 1.409826 2.243205 18 C 3.405468 3.475229 4.053267 4.459770 5.372823 19 H 4.526531 4.524928 5.074010 5.554453 6.425115 20 H 3.299430 3.319246 3.982891 4.584648 5.602204 21 C 3.088752 2.804543 4.459768 4.053275 4.700487 22 H 4.177854 3.776263 5.554452 5.074018 5.593611 23 H 2.796778 2.177774 4.584642 3.982899 4.614623 16 17 18 19 20 16 O 0.000000 17 O 2.243205 0.000000 18 C 4.700476 4.771910 0.000000 19 H 5.593597 5.826619 1.126630 0.000000 20 H 4.614609 4.889553 1.124531 1.798644 0.000000 21 C 5.372819 4.771914 1.522172 2.165235 2.171740 22 H 6.425112 5.826624 2.165235 2.246097 2.885944 23 H 5.602195 4.889556 2.171740 2.885946 2.267737 21 22 23 21 C 0.000000 22 H 1.126630 0.000000 23 H 1.124531 1.798644 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): 1.2021710 0.7794431 0.6118415 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1594390511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.811325460961E-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 0.002998593 0.000138525 0.001955603 2 6 0.002998578 -0.000138524 0.001955591 3 6 0.001173455 -0.000027710 0.000377300 4 6 0.001173452 0.000027717 0.000377295 5 1 0.000398923 -0.000006242 0.000282071 6 1 0.000398921 0.000006242 0.000282071 7 1 0.000061716 0.000004148 0.000003502 8 1 0.000061714 -0.000004147 0.000003500 9 6 -0.003253649 -0.000015559 -0.002673359 10 1 -0.000302573 -0.000006544 -0.000263077 11 6 -0.003253648 0.000015561 -0.002673355 12 1 -0.000302573 0.000006544 -0.000263077 13 6 -0.001590076 0.000003910 -0.000859210 14 6 -0.001590074 -0.000003911 -0.000859204 15 8 -0.000836147 0.000055600 0.000253606 16 8 -0.000836154 -0.000055607 0.000253600 17 8 -0.000862333 -0.000000002 0.000218420 18 6 0.001667579 0.000011848 0.000801269 19 1 0.000149372 0.000003769 -0.000111044 20 1 -0.000035990 -0.000019835 0.000124154 21 6 0.001667547 -0.000011850 0.000801243 22 1 0.000149367 -0.000003771 -0.000111051 23 1 -0.000035998 0.000019837 0.000124153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253649 RMS 0.001082072 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 = 0.004300821 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91683 # 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 1.652248 1.407470 0.491554 2 6 0 1.652259 -1.407474 0.491539 3 6 0 0.955752 -0.724062 1.416146 4 6 0 0.955746 0.724044 1.416154 5 1 0 1.613998 2.507565 0.444383 6 1 0 1.614017 -2.507568 0.444357 7 1 0 0.334370 -1.232956 2.169541 8 1 0 0.334360 1.232926 2.169554 9 6 0 -0.447532 0.675479 -1.283045 10 1 0 0.157837 1.383075 -1.849604 11 6 0 -0.447533 -0.675478 -1.283046 12 1 0 0.157836 -1.383073 -1.849605 13 6 0 -1.485202 1.136691 -0.309270 14 6 0 -1.485204 -1.136689 -0.309272 15 8 0 -1.881708 -2.224560 0.066914 16 8 0 -1.881705 2.224562 0.066917 17 8 0 -2.101819 0.000001 0.252221 18 6 0 2.559960 0.761080 -0.486877 19 1 0 3.603640 1.123535 -0.266997 20 1 0 2.311574 1.133233 -1.518725 21 6 0 2.559964 -0.761066 -0.486886 22 1 0 3.603647 -1.123518 -0.267013 23 1 0 2.311578 -1.133208 -1.518738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.814944 0.000000 3 C 2.425574 1.344274 0.000000 4 C 1.344274 2.425574 1.448106 0.000000 5 H 1.101770 3.915510 3.438172 2.135084 0.000000 6 H 3.915510 1.101770 2.135084 3.438172 5.015134 7 H 3.394746 2.140789 1.101223 2.187133 4.313365 8 H 2.140789 3.394746 2.187133 1.101223 2.497678 9 C 2.845012 3.449197 3.348665 3.042569 3.254298 10 H 2.777568 3.937182 3.967596 3.425807 2.940623 11 C 3.449197 2.845012 3.042566 3.348661 4.167215 12 H 3.937185 2.777562 3.425799 3.967592 4.745509 13 C 3.249344 4.117976 3.521039 3.017548 3.471647 14 C 4.117970 3.249352 3.017547 3.521030 4.842895 15 O 5.085353 3.651966 3.481824 4.308812 5.895376 16 O 3.651956 5.085360 4.308824 3.481828 3.527395 17 O 4.016375 4.016386 3.350780 3.350773 4.486881 18 C 1.482932 2.546340 2.898384 2.489257 2.193696 19 H 2.112805 3.284703 3.641140 3.162899 2.525921 20 H 2.133340 3.306213 3.728441 3.258715 2.495836 21 C 2.546340 1.482932 2.489257 2.898384 3.527899 22 H 3.284704 2.112806 3.162901 3.641142 4.201137 23 H 3.306212 2.133340 3.258713 3.728439 4.194722 6 7 8 9 10 6 H 0.000000 7 H 2.497678 0.000000 8 H 4.313365 2.465882 0.000000 9 C 4.167216 4.021672 3.583649 0.000000 10 H 4.745505 4.798782 4.025834 1.090025 0.000000 11 C 3.254299 3.583645 4.021666 1.350957 2.219256 12 H 2.940615 4.025821 4.798776 2.219256 2.766148 13 C 4.842906 3.882084 3.076465 1.495898 2.265593 14 C 3.471661 3.076463 3.882069 2.304116 3.379559 15 O 3.527414 3.211747 4.613703 3.505635 4.565941 16 O 5.895387 4.613724 3.211755 2.505775 2.922480 17 O 4.486898 3.336362 3.336351 2.355838 3.381805 18 C 3.527899 3.998249 3.497507 3.112270 2.830918 19 H 4.201135 4.709341 4.078840 4.200608 3.800732 20 H 4.194724 4.807442 4.186014 2.806734 2.193282 21 C 2.193695 3.497507 3.998249 3.426743 3.496363 22 H 2.525920 4.078841 4.709344 4.547611 4.545460 23 H 2.495837 4.186013 4.807439 3.307505 3.328625 11 12 13 14 15 11 C 0.000000 12 H 1.090025 0.000000 13 C 2.304116 3.379559 0.000000 14 C 1.495898 2.265593 2.273379 0.000000 15 O 2.505775 2.922480 3.405398 1.217455 0.000000 16 O 3.505635 4.565941 1.217455 3.405399 4.449122 17 O 2.355838 3.381805 1.409805 1.409805 2.243092 18 C 3.426747 3.496373 4.066444 4.471736 5.380442 19 H 4.547615 4.545470 5.089035 5.568369 6.435082 20 H 3.307514 3.328643 3.984759 4.585940 5.601129 21 C 3.112272 2.830921 4.471734 4.066451 4.709242 22 H 4.200610 3.800734 5.568367 5.089043 5.604723 23 H 2.806735 2.193287 4.585934 3.984767 4.614000 16 17 18 19 20 16 O 0.000000 17 O 2.243092 0.000000 18 C 4.709231 4.780972 0.000000 19 H 5.604710 5.838165 1.126494 0.000000 20 H 4.613985 4.888609 1.124679 1.798986 0.000000 21 C 5.380437 4.780975 1.522147 2.165487 2.171349 22 H 6.435079 5.838171 2.165487 2.247054 2.886028 23 H 5.601120 4.888612 2.171349 2.886030 2.266440 21 22 23 21 C 0.000000 22 H 1.126494 0.000000 23 H 1.124679 1.798986 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): 1.1995760 0.7738968 0.6090549 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5977916226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.818203872128E-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=1.08D-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 0.002770496 0.000108757 0.001794207 2 6 0.002770481 -0.000108757 0.001794194 3 6 0.001237823 -0.000020840 0.000458083 4 6 0.001237820 0.000020847 0.000458080 5 1 0.000359159 -0.000007415 0.000253162 6 1 0.000359158 0.000007415 0.000253161 7 1 0.000075161 0.000003534 0.000016676 8 1 0.000075159 -0.000003533 0.000016674 9 6 -0.003079039 -0.000010685 -0.002500846 10 1 -0.000296539 -0.000006561 -0.000255380 11 6 -0.003079038 0.000010687 -0.002500843 12 1 -0.000296539 0.000006561 -0.000255380 13 6 -0.001505231 0.000004236 -0.000814179 14 6 -0.001505229 -0.000004237 -0.000814174 15 8 -0.000832531 0.000056504 0.000186552 16 8 -0.000832537 -0.000056510 0.000186545 17 8 -0.000843965 -0.000000002 0.000154570 18 6 0.001577643 0.000011055 0.000762669 19 1 0.000139235 0.000003560 -0.000094897 20 1 -0.000024164 -0.000017662 0.000116691 21 6 0.001577615 -0.000011056 0.000762645 22 1 0.000139231 -0.000003562 -0.000094903 23 1 -0.000024170 0.000017664 0.000116691 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079039 RMS 0.001019769 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 = 0.004037808 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.17563 # 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 1.664421 1.407885 0.499381 2 6 0 1.664432 -1.407889 0.499366 3 6 0 0.961476 -0.724130 1.418458 4 6 0 0.961470 0.724111 1.418466 5 1 0 1.632473 2.508377 0.457285 6 1 0 1.632491 -2.508380 0.457258 7 1 0 0.338718 -1.232799 2.170856 8 1 0 0.338708 1.232769 2.170869 9 6 0 -0.461156 0.675357 -1.294178 10 1 0 0.142354 1.382703 -1.863086 11 6 0 -0.461157 -0.675355 -1.294178 12 1 0 0.142353 -1.382701 -1.863087 13 6 0 -1.491872 1.136673 -0.312874 14 6 0 -1.491873 -1.136671 -0.312876 15 8 0 -1.884570 -2.224436 0.067470 16 8 0 -1.884567 2.224438 0.067473 17 8 0 -2.104717 0.000001 0.252710 18 6 0 2.566910 0.761069 -0.483458 19 1 0 3.611923 1.123995 -0.271493 20 1 0 2.310151 1.132628 -1.513622 21 6 0 2.566914 -0.761055 -0.483467 22 1 0 3.611930 -1.123978 -0.271509 23 1 0 2.310154 -1.132603 -1.513635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.815774 0.000000 3 C 2.425762 1.344025 0.000000 4 C 1.344025 2.425762 1.448241 0.000000 5 H 1.101760 3.916622 3.438487 2.134881 0.000000 6 H 3.916622 1.101760 2.134881 3.438487 5.016758 7 H 3.394781 2.140573 1.101215 2.187101 4.313529 8 H 2.140573 3.394781 2.187101 1.101215 2.497474 9 C 2.876027 3.474886 3.367616 3.063442 3.287988 10 H 2.810440 3.960467 3.984750 3.445762 2.978543 11 C 3.474885 2.876027 3.063439 3.367612 4.193693 12 H 3.960470 2.810434 3.445753 3.984746 4.769179 13 C 3.270398 4.134825 3.532564 3.030946 3.498035 14 C 4.134818 3.270406 3.030945 3.532556 4.862207 15 O 5.096631 3.667247 3.489422 4.314982 5.909405 16 O 3.667237 5.096638 4.314994 3.489426 3.549950 17 O 4.031054 4.031064 3.359297 3.359290 4.505596 18 C 1.482845 2.546525 2.898365 2.489200 2.193457 19 H 2.113670 3.285937 3.646418 3.168717 2.523065 20 H 2.131880 3.305042 3.723381 3.253147 2.497280 21 C 2.546525 1.482845 2.489200 2.898365 3.528085 22 H 3.285938 2.113671 3.168718 3.646421 4.200404 23 H 3.305040 2.131880 3.253146 3.723379 4.195297 6 7 8 9 10 6 H 0.000000 7 H 2.497474 0.000000 8 H 4.313529 2.465568 0.000000 9 C 4.193694 4.035755 3.599589 0.000000 10 H 4.769175 4.811663 4.041513 1.090054 0.000000 11 C 3.287989 3.599585 4.035749 1.350712 2.218892 12 H 2.978534 4.041501 4.811656 2.218892 2.765404 13 C 4.862218 3.890292 3.086946 1.496043 2.265917 14 C 3.498048 3.086945 3.890278 2.304078 3.379511 15 O 3.549969 3.217233 4.617306 3.505566 4.565842 16 O 5.909416 4.617327 3.217241 2.505962 2.923009 17 O 4.505613 3.342074 3.342062 2.355899 3.381979 18 C 3.528085 3.998217 3.497547 3.135888 2.858019 19 H 4.200402 4.715233 4.085449 4.223403 3.825965 20 H 4.195299 4.801789 4.179963 2.817338 2.209979 21 C 2.193457 3.497547 3.998217 3.448150 3.518173 22 H 2.523064 4.085451 4.715235 4.568751 4.566675 23 H 2.497281 4.179962 4.801787 3.316179 3.338898 11 12 13 14 15 11 C 0.000000 12 H 1.090054 0.000000 13 C 2.304078 3.379511 0.000000 14 C 1.496043 2.265917 2.273344 0.000000 15 O 2.505962 2.923010 3.405279 1.217418 0.000000 16 O 3.505566 4.565842 1.217418 3.405279 4.448874 17 O 2.355899 3.381979 1.409783 1.409783 2.242966 18 C 3.448154 3.518182 4.079692 4.483775 5.388176 19 H 4.568755 4.566685 5.103978 5.582209 6.445023 20 H 3.316188 3.338915 3.987128 4.587690 5.600484 21 C 3.135890 2.858022 4.483772 4.079699 4.718127 22 H 4.223405 3.825967 5.582208 5.103986 5.615819 23 H 2.817339 2.209984 4.587684 3.987136 4.613860 16 17 18 19 20 16 O 0.000000 17 O 2.242966 0.000000 18 C 4.718116 4.790122 0.000000 19 H 5.615806 5.849626 1.126364 0.000000 20 H 4.613846 4.888132 1.124820 1.799325 0.000000 21 C 5.388172 4.790126 1.522125 2.165731 2.170987 22 H 6.445020 5.849632 2.165731 2.247973 2.886129 23 H 5.600475 4.888134 2.170987 2.886131 2.265231 21 22 23 21 C 0.000000 22 H 1.126364 0.000000 23 H 1.124820 1.799325 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): 1.1969549 0.7683110 0.6062426 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0312193664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.824688884976E-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 0.002565832 0.000084992 0.001651854 2 6 0.002565819 -0.000084992 0.001651842 3 6 0.001291011 -0.000015131 0.000533663 4 6 0.001291010 0.000015136 0.000533660 5 1 0.000323987 -0.000007765 0.000227507 6 1 0.000323985 0.000007765 0.000227506 7 1 0.000086847 0.000002997 0.000028830 8 1 0.000086846 -0.000002997 0.000028829 9 6 -0.002921058 -0.000006858 -0.002348577 10 1 -0.000289697 -0.000006569 -0.000246604 11 6 -0.002921058 0.000006859 -0.002348575 12 1 -0.000289697 0.000006569 -0.000246604 13 6 -0.001428269 0.000004181 -0.000775881 14 6 -0.001428269 -0.000004181 -0.000775877 15 8 -0.000823590 0.000055375 0.000124159 16 8 -0.000823596 -0.000055380 0.000124152 17 8 -0.000819218 -0.000000002 0.000104778 18 6 0.001489228 0.000010200 0.000724436 19 1 0.000129895 0.000003293 -0.000081233 20 1 -0.000014549 -0.000015675 0.000109479 21 6 0.001489203 -0.000010201 0.000724416 22 1 0.000129891 -0.000003294 -0.000081238 23 1 -0.000014554 0.000015677 0.000109479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921058 RMS 0.000964407 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 = 0.003773749 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.43444 # 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 1.676343 1.408224 0.507021 2 6 0 1.676353 -1.408227 0.507006 3 6 0 0.967769 -0.724183 1.421236 4 6 0 0.967764 0.724165 1.421243 5 1 0 1.650108 2.509022 0.469567 6 1 0 1.650126 -2.509025 0.469540 7 1 0 0.343963 -1.232655 2.172885 8 1 0 0.343953 1.232624 2.172897 9 6 0 -0.474831 0.675249 -1.305247 10 1 0 0.126411 1.382353 -1.876904 11 6 0 -0.474831 -0.675248 -1.305247 12 1 0 0.126410 -1.382352 -1.876905 13 6 0 -1.498572 1.136657 -0.316512 14 6 0 -1.498573 -1.136655 -0.316513 15 8 0 -1.887555 -2.224308 0.067840 16 8 0 -1.887552 2.224310 0.067842 17 8 0 -2.107683 0.000001 0.253067 18 6 0 2.573843 0.761060 -0.480029 19 1 0 3.620062 1.124431 -0.275553 20 1 0 2.309158 1.132068 -1.508528 21 6 0 2.573847 -0.761046 -0.480039 22 1 0 3.620068 -1.124414 -0.275571 23 1 0 2.309161 -1.132043 -1.508542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816450 0.000000 3 C 2.425907 1.343809 0.000000 4 C 1.343809 2.425907 1.448348 0.000000 5 H 1.101748 3.917516 3.438732 2.134712 0.000000 6 H 3.917516 1.101748 2.134712 3.438732 5.018047 7 H 3.394787 2.140383 1.101205 2.187061 4.313636 8 H 2.140383 3.394787 2.187061 1.101205 2.497312 9 C 2.906736 3.500389 3.387213 3.084999 3.320851 10 H 2.843599 3.984054 4.002887 3.466823 3.016117 11 C 3.500389 2.906736 3.084996 3.387210 4.219586 12 H 3.984057 2.843594 3.466815 4.002883 4.792742 13 C 3.291206 4.151477 3.544761 3.045120 3.523562 14 C 4.151471 3.291214 3.045119 3.544752 4.880889 15 O 5.107791 3.682430 3.497846 4.321810 5.922910 16 O 3.682421 5.107798 4.321822 3.497850 3.571762 17 O 4.045545 4.045555 3.368600 3.368593 4.523610 18 C 1.482766 2.546670 2.898315 2.489114 2.193261 19 H 2.114475 3.287059 3.651181 3.173959 2.520519 20 H 2.130530 3.303925 3.718671 3.247967 2.498642 21 C 2.546670 1.482766 2.489114 2.898315 3.528228 22 H 3.287061 2.114475 3.173961 3.651184 4.199742 23 H 3.303923 2.130530 3.247965 3.718669 4.195786 6 7 8 9 10 6 H 0.000000 7 H 2.497312 0.000000 8 H 4.313636 2.465279 0.000000 9 C 4.219587 4.050669 3.616429 0.000000 10 H 4.792738 4.825597 4.058403 1.090083 0.000000 11 C 3.320852 3.616425 4.050663 1.350497 2.218559 12 H 3.016109 4.058391 4.825591 2.218559 2.764705 13 C 4.880899 3.899444 3.098591 1.496175 2.266222 14 C 3.523576 3.098589 3.899430 2.304049 3.379467 15 O 3.571780 3.224013 4.621826 3.505508 4.565752 16 O 5.922921 4.621847 3.224021 2.506141 2.923522 17 O 4.523627 3.348986 3.348974 2.355952 3.382137 18 C 3.528228 3.998151 3.497542 3.159550 2.885687 19 H 4.199739 4.720543 4.091394 4.246195 3.851810 20 H 4.195789 4.796531 4.174331 2.828533 2.227718 21 C 2.193260 3.497542 3.998151 3.469632 3.540527 22 H 2.520518 4.091395 4.720546 4.589904 4.588441 23 H 2.498643 4.174329 4.796529 3.325394 3.349967 11 12 13 14 15 11 C 0.000000 12 H 1.090083 0.000000 13 C 2.304049 3.379467 0.000000 14 C 1.496175 2.266222 2.273312 0.000000 15 O 2.506141 2.923522 3.405161 1.217384 0.000000 16 O 3.505508 4.565753 1.217384 3.405161 4.448618 17 O 2.355952 3.382137 1.409760 1.409760 2.242837 18 C 3.469637 3.540537 4.092966 4.495846 5.395985 19 H 4.589909 4.588451 5.118812 5.595946 6.454906 20 H 3.325404 3.349985 3.989954 4.589861 5.600232 21 C 3.159552 2.885690 4.495844 4.092973 4.727093 22 H 4.246197 3.851811 5.595945 5.118820 5.626865 23 H 2.828534 2.227722 4.589855 3.989962 4.614157 16 17 18 19 20 16 O 0.000000 17 O 2.242837 0.000000 18 C 4.727082 4.799304 0.000000 19 H 5.626852 5.860959 1.126243 0.000000 20 H 4.614143 4.888075 1.124952 1.799654 0.000000 21 C 5.395980 4.799308 1.522106 2.165964 2.170653 22 H 6.454902 5.860964 2.165964 2.248844 2.886240 23 H 5.600223 4.888077 2.170653 2.886242 2.264112 21 22 23 21 C 0.000000 22 H 1.126243 0.000000 23 H 1.124952 1.799654 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): 1.1943022 0.7627011 0.6034120 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4607331988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.830823140221E-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 0.002381210 0.000066101 0.001525395 2 6 0.002381196 -0.000066101 0.001525383 3 6 0.001333915 -0.000010432 0.000602790 4 6 0.001333915 0.000010435 0.000602788 5 1 0.000292762 -0.000007556 0.000204659 6 1 0.000292761 0.000007556 0.000204658 7 1 0.000096942 0.000002538 0.000039866 8 1 0.000096942 -0.000002537 0.000039865 9 6 -0.002776443 -0.000003880 -0.002212221 10 1 -0.000282146 -0.000006561 -0.000237089 11 6 -0.002776444 0.000003882 -0.002212219 12 1 -0.000282147 0.000006561 -0.000237089 13 6 -0.001357744 0.000003894 -0.000742598 14 6 -0.001357742 -0.000003895 -0.000742594 15 8 -0.000811142 0.000052944 0.000066563 16 8 -0.000811147 -0.000052948 0.000066556 17 8 -0.000789866 -0.000000001 0.000065777 18 6 0.001403105 0.000009332 0.000686839 19 1 0.000121253 0.000002980 -0.000069626 20 1 -0.000006753 -0.000013855 0.000102552 21 6 0.001403082 -0.000009333 0.000686822 22 1 0.000121250 -0.000002981 -0.000069631 23 1 -0.000006758 0.000013856 0.000102552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776444 RMS 0.000914714 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 = 0.003525410 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.69325 # 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 1.688008 1.408496 0.514481 2 6 0 1.688018 -1.408499 0.514466 3 6 0 0.974607 -0.724225 1.424482 4 6 0 0.974602 0.724207 1.424490 5 1 0 1.666922 2.509527 0.481238 6 1 0 1.666940 -2.509530 0.481212 7 1 0 0.350079 -1.232523 2.175632 8 1 0 0.350069 1.232492 2.175644 9 6 0 -0.488542 0.675155 -1.316250 10 1 0 0.110089 1.382031 -1.890971 11 6 0 -0.488542 -0.675153 -1.316251 12 1 0 0.110088 -1.382030 -1.890972 13 6 0 -1.505297 1.136642 -0.320186 14 6 0 -1.505298 -1.136640 -0.320187 15 8 0 -1.890648 -2.224181 0.068019 16 8 0 -1.890645 2.224182 0.068021 17 8 0 -2.110690 0.000001 0.253312 18 6 0 2.580728 0.761051 -0.476606 19 1 0 3.628040 1.124839 -0.279217 20 1 0 2.308552 1.131554 -1.503466 21 6 0 2.580732 -0.761037 -0.476616 22 1 0 3.628047 -1.124822 -0.279234 23 1 0 2.308555 -1.131529 -1.503479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816995 0.000000 3 C 2.426014 1.343621 0.000000 4 C 1.343621 2.426014 1.448432 0.000000 5 H 1.101734 3.918224 3.438919 2.134572 0.000000 6 H 3.918224 1.101734 2.134572 3.438919 5.019057 7 H 3.394769 2.140215 1.101193 2.187015 4.313697 8 H 2.140215 3.394769 2.187015 1.101193 2.497184 9 C 2.937130 3.525698 3.407445 3.107226 3.352896 10 H 2.876930 4.007873 4.021932 3.488896 3.053252 11 C 3.525698 2.937130 3.107223 3.407442 4.244901 12 H 4.007876 2.876924 3.488888 4.021928 4.816152 13 C 3.311762 4.167930 3.557614 3.060048 3.548248 14 C 4.167924 3.311770 3.060047 3.557605 4.898958 15 O 5.118832 3.697499 3.507071 4.329279 5.935911 16 O 3.697489 5.118839 4.329291 3.507075 3.592833 17 O 4.059825 4.059835 3.378639 3.378633 4.540928 18 C 1.482696 2.546783 2.898242 2.489009 2.193097 19 H 2.115217 3.288072 3.655453 3.178657 2.518261 20 H 2.129291 3.302875 3.714325 3.243190 2.499910 21 C 2.546783 1.482696 2.489009 2.898242 3.528331 22 H 3.288075 2.115217 3.178658 3.655455 4.199145 23 H 3.302873 2.129291 3.243189 3.714322 4.196199 6 7 8 9 10 6 H 0.000000 7 H 2.497184 0.000000 8 H 4.313697 2.465015 0.000000 9 C 4.244901 4.066418 3.634174 0.000000 10 H 4.816148 4.840531 4.076433 1.090109 0.000000 11 C 3.352897 3.634170 4.066413 1.350308 2.218258 12 H 3.053244 4.076422 4.840525 2.218258 2.764061 13 C 4.898968 3.909535 3.111389 1.496297 2.266506 14 C 3.548262 3.111387 3.909520 2.304026 3.379429 15 O 3.592852 3.232070 4.627255 3.505460 4.565671 16 O 5.935922 4.627275 3.232078 2.506310 2.924005 17 O 4.540944 3.357054 3.357043 2.355998 3.382280 18 C 3.528332 3.998062 3.497503 3.183205 2.913777 19 H 4.199143 4.725300 4.096709 4.268946 3.878128 20 H 4.196201 4.791684 4.169136 2.840262 2.246361 21 C 2.193097 3.497503 3.998062 3.491142 3.563315 22 H 2.518260 4.096710 4.725303 4.611032 4.610643 23 H 2.499911 4.169135 4.791681 3.335103 3.361753 11 12 13 14 15 11 C 0.000000 12 H 1.090109 0.000000 13 C 2.304026 3.379429 0.000000 14 C 1.496297 2.266506 2.273282 0.000000 15 O 2.506310 2.924005 3.405044 1.217351 0.000000 16 O 3.505460 4.565671 1.217351 3.405044 4.448363 17 O 2.355998 3.382280 1.409736 1.409736 2.242707 18 C 3.491147 3.563325 4.106231 4.507916 5.403834 19 H 4.611037 4.610654 5.133514 5.609557 6.464706 20 H 3.335113 3.361772 3.993197 4.592418 5.600339 21 C 3.183207 2.913780 4.507913 4.106237 4.736100 22 H 4.268947 3.878129 5.609555 5.133521 5.637833 23 H 2.840262 2.246365 4.592411 3.993204 4.614845 16 17 18 19 20 16 O 0.000000 17 O 2.242707 0.000000 18 C 4.736090 4.808470 0.000000 19 H 5.637820 5.872127 1.126130 0.000000 20 H 4.614831 4.888393 1.125075 1.799967 0.000000 21 C 5.403830 4.808473 1.522088 2.166183 2.170347 22 H 6.464702 5.872132 2.166183 2.249661 2.886354 23 H 5.600330 4.888395 2.170347 2.886357 2.263083 21 22 23 21 C 0.000000 22 H 1.126129 0.000000 23 H 1.125075 1.799967 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): 1.1916152 0.7570810 0.6005695 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8873233335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.836641622737E-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 0.002213991 0.000051150 0.001412387 2 6 0.002213980 -0.000051150 0.001412377 3 6 0.001367357 -0.000006633 0.000664570 4 6 0.001367359 0.000006634 0.000664570 5 1 0.000264977 -0.000006991 0.000184275 6 1 0.000264976 0.000006991 0.000184274 7 1 0.000105577 0.000002150 0.000049739 8 1 0.000105577 -0.000002150 0.000049738 9 6 -0.002642629 -0.000001571 -0.002088386 10 1 -0.000273993 -0.000006529 -0.000227117 11 6 -0.002642629 0.000001573 -0.002088386 12 1 -0.000273993 0.000006529 -0.000227117 13 6 -0.001292567 0.000003439 -0.000713031 14 6 -0.001292565 -0.000003440 -0.000713027 15 8 -0.000796556 0.000049712 0.000013824 16 8 -0.000796559 -0.000049715 0.000013819 17 8 -0.000757509 -0.000000001 0.000034987 18 6 0.001319855 0.000008491 0.000650072 19 1 0.000113235 0.000002637 -0.000059754 20 1 -0.000000475 -0.000012192 0.000095943 21 6 0.001319835 -0.000008491 0.000650057 22 1 0.000113232 -0.000002637 -0.000059757 23 1 -0.000000478 0.000012193 0.000095943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642629 RMS 0.000869685 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 = 0.003304882 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.95206 # 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 1.699416 1.408713 0.521766 2 6 0 1.699426 -1.408716 0.521750 3 6 0 0.981965 -0.724257 1.428194 4 6 0 0.981959 0.724239 1.428201 5 1 0 1.682941 2.509915 0.492314 6 1 0 1.682959 -2.509919 0.492288 7 1 0 0.357035 -1.232402 2.179092 8 1 0 0.357025 1.232371 2.179105 9 6 0 -0.502273 0.675071 -1.327184 10 1 0 0.093462 1.381739 -1.905205 11 6 0 -0.502274 -0.675070 -1.327184 12 1 0 0.093461 -1.381737 -1.905206 13 6 0 -1.512038 1.136627 -0.323900 14 6 0 -1.512039 -1.136625 -0.323901 15 8 0 -1.893838 -2.224057 0.068004 16 8 0 -1.893835 2.224059 0.068007 17 8 0 -2.113720 0.000001 0.253460 18 6 0 2.587539 0.761043 -0.473203 19 1 0 3.635848 1.125217 -0.282519 20 1 0 2.308293 1.131085 -1.498453 21 6 0 2.587543 -0.761029 -0.473213 22 1 0 3.635854 -1.125200 -0.282536 23 1 0 2.308295 -1.131060 -1.498466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817429 0.000000 3 C 2.426089 1.343456 0.000000 4 C 1.343456 2.426089 1.448496 0.000000 5 H 1.101720 3.918777 3.439057 2.134455 0.000000 6 H 3.918777 1.101720 2.134455 3.439057 5.019834 7 H 3.394732 2.140066 1.101180 2.186964 4.313721 8 H 2.140066 3.394732 2.186964 1.101180 2.497085 9 C 2.967201 3.550804 3.428292 3.130097 3.384138 10 H 2.910327 4.031857 4.041807 3.511884 3.089874 11 C 3.550803 2.967201 3.130094 3.428289 4.269645 12 H 4.031860 2.910321 3.511876 4.041803 4.839371 13 C 3.332059 4.184184 3.571102 3.075702 3.572116 14 C 4.184178 3.332067 3.075701 3.571093 4.916438 15 O 5.129756 3.712440 3.517066 4.337372 5.948435 16 O 3.712431 5.129763 4.337384 3.517070 3.613181 17 O 4.073876 4.073886 3.389368 3.389361 4.557560 18 C 1.482633 2.546867 2.898154 2.488891 2.192961 19 H 2.115895 3.288980 3.659260 3.182840 2.516268 20 H 2.128166 3.301898 3.710351 3.238825 2.501078 21 C 2.546867 1.482633 2.488891 2.898154 3.528403 22 H 3.288983 2.115895 3.182842 3.659263 4.198610 23 H 3.301896 2.128166 3.238824 3.710348 4.196544 6 7 8 9 10 6 H 0.000000 7 H 2.497085 0.000000 8 H 4.313721 2.464774 0.000000 9 C 4.269646 4.082993 3.652812 0.000000 10 H 4.839366 4.856407 4.095529 1.090132 0.000000 11 C 3.384138 3.652808 4.082988 1.350141 2.217988 12 H 3.089866 4.095517 4.856400 2.217988 2.763476 13 C 4.916448 3.920549 3.125315 1.496408 2.266767 14 C 3.572130 3.125314 3.920534 2.304007 3.379396 15 O 3.613199 3.241373 4.633576 3.505417 4.565598 16 O 5.948446 4.633597 3.241381 2.506464 2.924452 17 O 4.557577 3.366230 3.366218 2.356038 3.382409 18 C 3.528403 3.997955 3.497439 3.206808 2.942161 19 H 4.198608 4.729536 4.101433 4.291620 3.904793 20 H 4.196546 4.787256 4.164389 2.852466 2.265778 21 C 2.192961 3.497439 3.997955 3.512637 3.586432 22 H 2.516267 4.101434 4.729539 4.632102 4.633178 23 H 2.501079 4.164387 4.787253 3.345257 3.374178 11 12 13 14 15 11 C 0.000000 12 H 1.090133 0.000000 13 C 2.304007 3.379396 0.000000 14 C 1.496408 2.266767 2.273253 0.000000 15 O 2.506464 2.924452 3.404932 1.217320 0.000000 16 O 3.505417 4.565598 1.217320 3.404932 4.448116 17 O 2.356038 3.382409 1.409711 1.409711 2.242583 18 C 3.512642 3.586442 4.119452 4.519954 5.411698 19 H 4.632106 4.633189 5.148065 5.623022 6.474405 20 H 3.345267 3.374197 3.996815 4.595326 5.600774 21 C 3.206809 2.942164 4.519951 4.119459 4.745118 22 H 4.291621 3.904794 5.623021 5.148072 5.648704 23 H 2.852466 2.265782 4.595319 3.996822 4.615885 16 17 18 19 20 16 O 0.000000 17 O 2.242583 0.000000 18 C 4.745107 4.817579 0.000000 19 H 5.648692 5.883104 1.126026 0.000000 20 H 4.615871 4.889044 1.125188 1.800259 0.000000 21 C 5.411693 4.817582 1.522072 2.166387 2.170068 22 H 6.474402 5.883109 2.166387 2.250417 2.886468 23 H 5.600764 4.889045 2.170068 2.886470 2.262145 21 22 23 21 C 0.000000 22 H 1.126026 0.000000 23 H 1.125188 1.800259 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): 1.1888941 0.7514625 0.5977200 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3119374680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.842173273130E-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 0.002062136 0.000039366 0.001310992 2 6 0.002062126 -0.000039366 0.001310983 3 6 0.001392079 -0.000003634 0.000718427 4 6 0.001392082 0.000003635 0.000718430 5 1 0.000240217 -0.000006226 0.000166076 6 1 0.000240216 0.000006225 0.000166075 7 1 0.000112853 0.000001832 0.000058399 8 1 0.000112853 -0.000001832 0.000058399 9 6 -0.002517639 0.000000195 -0.001974510 10 1 -0.000265364 -0.000006467 -0.000216910 11 6 -0.002517640 -0.000000193 -0.001974509 12 1 -0.000265364 0.000006467 -0.000216911 13 6 -0.001231888 0.000002897 -0.000686138 14 6 -0.001231887 -0.000002896 -0.000686139 15 8 -0.000780832 0.000046048 -0.000034100 16 8 -0.000780835 -0.000046051 -0.000034108 17 8 -0.000723544 -0.000000002 0.000010361 18 6 0.001239929 0.000007701 0.000614295 19 1 0.000105782 0.000002276 -0.000051377 20 1 0.000004515 -0.000010680 0.000089681 21 6 0.001239914 -0.000007701 0.000614283 22 1 0.000105780 -0.000002276 -0.000051380 23 1 0.000004511 0.000010681 0.000089681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517640 RMS 0.000828528 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 = 0.003119219 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.21087 # 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 1.710573 1.408883 0.528882 2 6 0 1.710582 -1.408887 0.528867 3 6 0 0.989813 -0.724281 1.432358 4 6 0 0.989808 0.724263 1.432366 5 1 0 1.698198 2.510209 0.502816 6 1 0 1.698216 -2.510213 0.502789 7 1 0 0.364792 -1.232292 2.183249 8 1 0 0.364783 1.232262 2.183262 9 6 0 -0.516010 0.674997 -1.338040 10 1 0 0.076597 1.381477 -1.919537 11 6 0 -0.516011 -0.674996 -1.338041 12 1 0 0.076596 -1.381475 -1.919538 13 6 0 -1.518790 1.136613 -0.327654 14 6 0 -1.518791 -1.136611 -0.327655 15 8 0 -1.897118 -2.223940 0.067796 16 8 0 -1.897115 2.223942 0.067799 17 8 0 -2.116756 0.000001 0.253523 18 6 0 2.594258 0.761036 -0.469831 19 1 0 3.643478 1.125562 -0.285497 20 1 0 2.308338 1.130661 -1.493504 21 6 0 2.594261 -0.761022 -0.469840 22 1 0 3.643484 -1.125545 -0.285515 23 1 0 2.308340 -1.130636 -1.493517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817770 0.000000 3 C 2.426140 1.343313 0.000000 4 C 1.343313 2.426140 1.448544 0.000000 5 H 1.101704 3.919202 3.439155 2.134358 0.000000 6 H 3.919202 1.101704 2.134358 3.439155 5.020422 7 H 3.394682 2.139934 1.101165 2.186911 4.313716 8 H 2.139934 3.394682 2.186911 1.101165 2.497007 9 C 2.996941 3.575700 3.449723 3.153579 3.414597 10 H 2.943702 4.055948 4.062435 3.535694 3.125927 11 C 3.575699 2.996941 3.153577 3.449720 4.293833 12 H 4.055951 2.943696 3.535686 4.062431 4.862366 13 C 3.352099 4.200243 3.585200 3.092048 3.595199 14 C 4.200237 3.352106 3.092047 3.585191 4.933356 15 O 5.140568 3.727251 3.527800 4.346066 5.960512 16 O 3.727241 5.140574 4.346078 3.527804 3.632831 17 O 4.087691 4.087701 3.400736 3.400730 4.573529 18 C 1.482576 2.546928 2.898056 2.488767 2.192846 19 H 2.116508 3.289787 3.662633 3.186543 2.514518 20 H 2.127152 3.300999 3.706749 3.234871 2.502142 21 C 2.546928 1.482576 2.488767 2.898056 3.528448 22 H 3.289790 2.116508 3.186545 3.662636 4.198132 23 H 3.300997 2.127152 3.234870 3.706746 4.196829 6 7 8 9 10 6 H 0.000000 7 H 2.497007 0.000000 8 H 4.313716 2.464554 0.000000 9 C 4.293834 4.100372 3.672317 0.000000 10 H 4.862361 4.873161 4.115613 1.090154 0.000000 11 C 3.414597 3.672313 4.100366 1.349993 2.217747 12 H 3.125918 4.115602 4.873155 2.217747 2.762952 13 C 4.933365 3.932458 3.140333 1.496508 2.267004 14 C 3.595212 3.140332 3.932444 2.303991 3.379366 15 O 3.632849 3.251883 4.640767 3.505378 4.565531 16 O 5.960523 4.640787 3.251891 2.506604 2.924858 17 O 4.573545 3.376459 3.376447 2.356074 3.382523 18 C 3.528448 3.997838 3.497358 3.230318 2.970725 19 H 4.198130 4.733282 4.105605 4.314185 3.931694 20 H 4.196832 4.783245 4.160088 2.865090 2.285843 21 C 2.192846 3.497358 3.997838 3.534078 3.609786 22 H 2.514517 4.105607 4.733285 4.653080 4.655950 23 H 2.502143 4.160087 4.783242 3.355807 3.387164 11 12 13 14 15 11 C 0.000000 12 H 1.090154 0.000000 13 C 2.303991 3.379366 0.000000 14 C 1.496508 2.267004 2.273224 0.000000 15 O 2.506604 2.924858 3.404824 1.217291 0.000000 16 O 3.505378 4.565531 1.217291 3.404824 4.447881 17 O 2.356074 3.382523 1.409687 1.409687 2.242465 18 C 3.534083 3.609795 4.132606 4.531936 5.419555 19 H 4.653085 4.655961 5.162451 5.636330 6.483994 20 H 3.355818 3.387183 4.000768 4.598548 5.601506 21 C 3.230320 2.970728 4.531934 4.132612 4.754121 22 H 4.314186 3.931694 5.636329 5.162458 5.659467 23 H 2.865090 2.285847 4.598541 4.000775 4.617238 16 17 18 19 20 16 O 0.000000 17 O 2.242465 0.000000 18 C 4.754111 4.826600 0.000000 19 H 5.659455 5.893872 1.125931 0.000000 20 H 4.617225 4.889985 1.125291 1.800529 0.000000 21 C 5.419550 4.826603 1.522058 2.166572 2.169817 22 H 6.483990 5.893876 2.166572 2.251107 2.886576 23 H 5.601496 4.889986 2.169817 2.886578 2.261297 21 22 23 21 C 0.000000 22 H 1.125931 0.000000 23 H 1.125291 1.800529 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): 1.1861412 0.7458560 0.5948675 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7354668138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.847442234280E-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 0.001923980 0.000030100 0.001219738 2 6 0.001923971 -0.000030100 0.001219729 3 6 0.001408766 -0.000001347 0.000764072 4 6 0.001408767 0.000001347 0.000764073 5 1 0.000218165 -0.000005375 0.000149855 6 1 0.000218164 0.000005375 0.000149855 7 1 0.000118878 0.000001578 0.000065845 8 1 0.000118878 -0.000001577 0.000065844 9 6 -0.002399974 0.000001530 -0.001868669 10 1 -0.000256382 -0.000006375 -0.000206643 11 6 -0.002399975 -0.000001528 -0.001868670 12 1 -0.000256382 0.000006375 -0.000206643 13 6 -0.001175094 0.000002306 -0.000661200 14 6 -0.001175094 -0.000002305 -0.000661196 15 8 -0.000764647 0.000042200 -0.000077289 16 8 -0.000764652 -0.000042202 -0.000077294 17 8 -0.000689095 -0.000000001 -0.000009614 18 6 0.001163628 0.000006976 0.000579625 19 1 0.000098842 0.000001910 -0.000044300 20 1 0.000008403 -0.000009317 0.000083787 21 6 0.001163614 -0.000006977 0.000579614 22 1 0.000098840 -0.000001910 -0.000044303 23 1 0.000008400 0.000009318 0.000083787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399975 RMS 0.000790606 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 = 0.002970577 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.46969 # 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 1.721485 1.409016 0.535839 2 6 0 1.721495 -1.409019 0.535823 3 6 0 0.998123 -0.724298 1.436958 4 6 0 0.998118 0.724280 1.436966 5 1 0 1.712734 2.510427 0.512769 6 1 0 1.712752 -2.510431 0.512743 7 1 0 0.373311 -1.232192 2.188079 8 1 0 0.373302 1.232161 2.188091 9 6 0 -0.529736 0.674932 -1.348813 10 1 0 0.059555 1.381245 -1.933906 11 6 0 -0.529737 -0.674930 -1.348813 12 1 0 0.059554 -1.381243 -1.933907 13 6 0 -1.525546 1.136599 -0.331447 14 6 0 -1.525548 -1.136597 -0.331448 15 8 0 -1.900483 -2.223830 0.067397 16 8 0 -1.900480 2.223832 0.067400 17 8 0 -2.119787 0.000001 0.253510 18 6 0 2.600867 0.761029 -0.466499 19 1 0 3.650926 1.125874 -0.288189 20 1 0 2.308648 1.130281 -1.488629 21 6 0 2.600871 -0.761015 -0.466509 22 1 0 3.650932 -1.125857 -0.288207 23 1 0 2.308650 -1.130256 -1.488642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818035 0.000000 3 C 2.426169 1.343187 0.000000 4 C 1.343187 2.426169 1.448579 0.000000 5 H 1.101688 3.919524 3.439222 2.134276 0.000000 6 H 3.919524 1.101688 2.134276 3.439222 5.020858 7 H 3.394620 2.139816 1.101149 2.186856 4.313689 8 H 2.139816 3.394620 2.186856 1.101149 2.496947 9 C 3.026349 3.600381 3.471703 3.177631 3.444300 10 H 2.976981 4.080095 4.083741 3.560235 3.161372 11 C 3.600381 3.026349 3.177628 3.471699 4.317484 12 H 4.080098 2.976976 3.560227 4.083738 4.885113 13 C 3.371885 4.216112 3.599875 3.109047 3.617536 14 C 4.216106 3.371892 3.109046 3.599867 4.949743 15 O 5.151277 3.741933 3.539238 4.355337 5.972176 16 O 3.741923 5.151284 4.355349 3.539242 3.651822 17 O 4.101268 4.101278 3.412700 3.412694 4.588864 18 C 1.482526 2.546969 2.897954 2.488641 2.192748 19 H 2.117058 3.290499 3.665601 3.189800 2.512989 20 H 2.126246 3.300182 3.703512 3.231320 2.503101 21 C 2.546970 1.482526 2.488641 2.897954 3.528471 22 H 3.290501 2.117058 3.189802 3.665604 4.197707 23 H 3.300180 2.126246 3.231318 3.703509 4.197063 6 7 8 9 10 6 H 0.000000 7 H 2.496947 0.000000 8 H 4.313689 2.464354 0.000000 9 C 4.317485 4.118522 3.692651 0.000000 10 H 4.885108 4.890731 4.136608 1.090172 0.000000 11 C 3.444301 3.692647 4.118516 1.349862 2.217533 12 H 3.161364 4.136596 4.890725 2.217533 2.762487 13 C 4.949753 3.945230 3.156395 1.496599 2.267217 14 C 3.617549 3.156394 3.945216 2.303977 3.379341 15 O 3.651840 3.263553 4.648797 3.505341 4.565471 16 O 5.972187 4.648818 3.263560 2.506729 2.925221 17 O 4.588880 3.387683 3.387671 2.356105 3.382625 18 C 3.528471 3.997714 3.497265 3.253701 2.999369 19 H 4.197704 4.736574 4.109268 4.336613 3.958730 20 H 4.197066 4.779643 4.156226 2.878075 2.306442 21 C 2.192748 3.497265 3.997714 3.555433 3.633292 22 H 2.512988 4.109269 4.736577 4.673940 4.678875 23 H 2.503102 4.156225 4.779640 3.366703 3.400635 11 12 13 14 15 11 C 0.000000 12 H 1.090172 0.000000 13 C 2.303977 3.379341 0.000000 14 C 1.496599 2.267217 2.273196 0.000000 15 O 2.506729 2.925221 3.404723 1.217263 0.000000 16 O 3.505341 4.565471 1.217263 3.404723 4.447662 17 O 2.356105 3.382625 1.409663 1.409663 2.242355 18 C 3.555438 3.633302 4.145670 4.543844 5.427392 19 H 4.673945 4.678886 5.176664 5.649471 6.493466 20 H 3.366714 3.400654 4.005016 4.602050 5.602505 21 C 3.253702 2.999372 4.543842 4.145676 4.763094 22 H 4.336613 3.958731 5.649470 5.176671 5.670115 23 H 2.878074 2.306445 4.602042 4.005023 4.618870 16 17 18 19 20 16 O 0.000000 17 O 2.242355 0.000000 18 C 4.763084 4.835509 0.000000 19 H 5.670103 5.904418 1.125847 0.000000 20 H 4.618857 4.891177 1.125384 1.800774 0.000000 21 C 5.427387 4.835512 1.522044 2.166740 2.169591 22 H 6.493462 5.904423 2.166740 2.251731 2.886676 23 H 5.602495 4.891178 2.169591 2.886679 2.260537 21 22 23 21 C 0.000000 22 H 1.125847 0.000000 23 H 1.125384 1.800774 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): 1.1833606 0.7402701 0.5920149 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1587309345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.852468786667E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 0.001798161 0.000022826 0.001137444 2 6 0.001798151 -0.000022827 0.001137435 3 6 0.001418057 0.000000320 0.000801438 4 6 0.001418058 -0.000000320 0.000801438 5 1 0.000198539 -0.000004526 0.000135429 6 1 0.000198538 0.000004526 0.000135428 7 1 0.000123734 0.000001382 0.000072086 8 1 0.000123734 -0.000001382 0.000072086 9 6 -0.002288520 0.000002527 -0.001769454 10 1 -0.000247162 -0.000006254 -0.000196443 11 6 -0.002288520 -0.000002525 -0.001769452 12 1 -0.000247162 0.000006255 -0.000196444 13 6 -0.001121683 0.000001698 -0.000637649 14 6 -0.001121682 -0.000001699 -0.000637649 15 8 -0.000748450 0.000038336 -0.000115866 16 8 -0.000748454 -0.000038337 -0.000115873 17 8 -0.000655042 0.000000000 -0.000026089 18 6 0.001091146 0.000006326 0.000546163 19 1 0.000092371 0.000001549 -0.000038368 20 1 0.000011343 -0.000008098 0.000078278 21 6 0.001091134 -0.000006326 0.000546153 22 1 0.000092369 -0.000001550 -0.000038370 23 1 0.000011341 0.000008099 0.000078278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288520 RMS 0.000755408 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 = 0.002857247 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.72850 # 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 1.732165 1.409117 0.542644 2 6 0 1.732174 -1.409120 0.542629 3 6 0 1.006865 -0.724310 1.441972 4 6 0 1.006859 0.724292 1.441980 5 1 0 1.726596 2.510585 0.522208 6 1 0 1.726613 -2.510588 0.522181 7 1 0 0.382548 -1.232101 2.193548 8 1 0 0.382538 1.232070 2.193561 9 6 0 -0.543438 0.674873 -1.359492 10 1 0 0.042387 1.381041 -1.948260 11 6 0 -0.543439 -0.674872 -1.359493 12 1 0 0.042386 -1.381039 -1.948261 13 6 0 -1.532304 1.136585 -0.335276 14 6 0 -1.532305 -1.136584 -0.335277 15 8 0 -1.903930 -2.223729 0.066811 16 8 0 -1.903927 2.223731 0.066813 17 8 0 -2.122804 0.000001 0.253427 18 6 0 2.607357 0.761022 -0.463217 19 1 0 3.658193 1.126152 -0.290633 20 1 0 2.309182 1.129943 -1.483836 21 6 0 2.607360 -0.761008 -0.463227 22 1 0 3.658199 -1.126136 -0.290651 23 1 0 2.309183 -1.129918 -1.483850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818238 0.000000 3 C 2.426183 1.343077 0.000000 4 C 1.343077 2.426183 1.448602 0.000000 5 H 1.101672 3.919763 3.439263 2.134208 0.000000 6 H 3.919763 1.101672 2.134208 3.439263 5.021174 7 H 3.394552 2.139711 1.101131 2.186800 4.313646 8 H 2.139711 3.394552 2.186800 1.101131 2.496901 9 C 3.055422 3.624846 3.494189 3.202204 3.473282 10 H 3.010106 4.104254 4.105653 3.585421 3.196191 11 C 3.624846 3.055422 3.202201 3.494186 4.340621 12 H 4.104258 3.010100 3.585413 4.105649 4.907598 13 C 3.391426 4.231802 3.615096 3.126655 3.639173 14 C 4.231796 3.391433 3.126654 3.615087 4.965637 15 O 5.161896 3.756493 3.551345 4.365159 5.983463 16 O 3.756484 5.161903 4.365171 3.551348 3.670199 17 O 4.114613 4.114623 3.425215 3.425208 4.603603 18 C 1.482480 2.546996 2.897849 2.488517 2.192664 19 H 2.117547 3.291121 3.668197 3.192649 2.511659 20 H 2.125443 3.299446 3.700627 3.228156 2.503955 21 C 2.546996 1.482480 2.488517 2.897849 3.528477 22 H 3.291124 2.117547 3.192651 3.668200 4.197329 23 H 3.299443 2.125443 3.228155 3.700624 4.197254 6 7 8 9 10 6 H 0.000000 7 H 2.496901 0.000000 8 H 4.313646 2.464172 0.000000 9 C 4.340622 4.137403 3.713770 0.000000 10 H 4.907593 4.909052 4.158434 1.090188 0.000000 11 C 3.473282 3.713766 4.137397 1.349745 2.217344 12 H 3.196183 4.158422 4.909046 2.217344 2.762080 13 C 4.965647 3.958823 3.173445 1.496680 2.267405 14 C 3.639186 3.173443 3.958809 2.303964 3.379319 15 O 3.670217 3.276327 4.657633 3.505306 4.565416 16 O 5.983474 4.657654 3.276334 2.506838 2.925540 17 O 4.603619 3.399843 3.399832 2.356132 3.382713 18 C 3.528477 3.997589 3.497167 3.276926 3.028010 19 H 4.197326 4.739448 4.112463 4.358878 3.985817 20 H 4.197256 4.776435 4.152786 2.891365 2.327466 21 C 2.192664 3.497167 3.997589 3.576672 3.656882 22 H 2.511658 4.112465 4.739451 4.694657 4.701881 23 H 2.503956 4.152785 4.776432 3.377897 3.414521 11 12 13 14 15 11 C 0.000000 12 H 1.090188 0.000000 13 C 2.303964 3.379319 0.000000 14 C 1.496680 2.267405 2.273169 0.000000 15 O 2.506838 2.925540 3.404628 1.217237 0.000000 16 O 3.505306 4.565416 1.217237 3.404628 4.447459 17 O 2.356132 3.382713 1.409640 1.409640 2.242255 18 C 3.576677 3.656891 4.158630 4.555664 5.435198 19 H 4.694663 4.701893 5.190699 5.662440 6.502820 20 H 3.377908 3.414540 4.009519 4.605795 5.603742 21 C 3.276927 3.028012 4.555661 4.158637 4.772026 22 H 4.358878 3.985818 5.662439 5.190706 5.680648 23 H 2.891364 2.327468 4.605788 4.009526 4.620746 16 17 18 19 20 16 O 0.000000 17 O 2.242255 0.000000 18 C 4.772015 4.844291 0.000000 19 H 5.680636 5.914739 1.125771 0.000000 20 H 4.620733 4.892581 1.125467 1.800994 0.000000 21 C 5.435193 4.844294 1.522030 2.166890 2.169390 22 H 6.502817 5.914744 2.166890 2.252288 2.886768 23 H 5.603732 4.892582 2.169390 2.886770 2.259861 21 22 23 21 C 0.000000 22 H 1.125771 0.000000 23 H 1.125467 1.800994 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): 1.1805577 0.7347117 0.5891643 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5824695720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.857270038092E-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 0.001683495 0.000017114 0.001063087 2 6 0.001683487 -0.000017115 0.001063079 3 6 0.001420537 0.000001458 0.000830661 4 6 0.001420539 -0.000001459 0.000830663 5 1 0.000181093 -0.000003734 0.000122632 6 1 0.000181092 0.000003734 0.000122631 7 1 0.000127503 0.000001236 0.000077156 8 1 0.000127503 -0.000001236 0.000077157 9 6 -0.002182427 0.000003255 -0.001675807 10 1 -0.000237803 -0.000006110 -0.000186406 11 6 -0.002182429 -0.000003253 -0.001675808 12 1 -0.000237803 0.000006110 -0.000186406 13 6 -0.001071268 0.000001098 -0.000615095 14 6 -0.001071267 -0.000001097 -0.000615092 15 8 -0.000732498 0.000034566 -0.000149986 16 8 -0.000732502 -0.000034567 -0.000149990 17 8 -0.000622030 0.000000000 -0.000039912 18 6 0.001022592 0.000005759 0.000514001 19 1 0.000086331 0.000001202 -0.000033439 20 1 0.000013473 -0.000007019 0.000073161 21 6 0.001022582 -0.000005759 0.000513993 22 1 0.000086329 -0.000001202 -0.000033441 23 1 0.000013470 0.000007020 0.000073161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182429 RMS 0.000722511 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 = 0.002774417 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.98732 # 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 1.742627 1.409194 0.549310 2 6 0 1.742636 -1.409197 0.549294 3 6 0 1.016007 -0.724317 1.447374 4 6 0 1.016002 0.724299 1.447382 5 1 0 1.739834 2.510696 0.531167 6 1 0 1.739852 -2.510699 0.531140 7 1 0 0.392454 -1.232018 2.199619 8 1 0 0.392445 1.231988 2.199632 9 6 0 -0.557103 0.674821 -1.370070 10 1 0 0.025141 1.380864 -1.962555 11 6 0 -0.557103 -0.674820 -1.370071 12 1 0 0.025140 -1.380862 -1.962556 13 6 0 -1.539058 1.136572 -0.339138 14 6 0 -1.539059 -1.136570 -0.339140 15 8 0 -1.907457 -2.223637 0.066042 16 8 0 -1.907454 2.223638 0.066044 17 8 0 -2.125804 0.000001 0.253279 18 6 0 2.613720 0.761015 -0.459989 19 1 0 3.665280 1.126398 -0.292867 20 1 0 2.309902 1.129645 -1.479129 21 6 0 2.613723 -0.761002 -0.459999 22 1 0 3.665286 -1.126381 -0.292886 23 1 0 2.309903 -1.129619 -1.479143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818391 0.000000 3 C 2.426183 1.342981 0.000000 4 C 1.342981 2.426183 1.448617 0.000000 5 H 1.101655 3.919936 3.439284 2.134150 0.000000 6 H 3.919936 1.101655 2.134150 3.439284 5.021396 7 H 3.394479 2.139616 1.101114 2.186745 4.313592 8 H 2.139616 3.394479 2.186745 1.101114 2.496864 9 C 3.084166 3.649095 3.517138 3.227250 3.501579 10 H 3.043029 4.128391 4.128101 3.611170 3.230378 11 C 3.649095 3.084165 3.227247 3.517135 4.363272 12 H 4.128395 3.043023 3.611162 4.128098 4.929813 13 C 3.410736 4.247325 3.630826 3.144830 3.660161 14 C 4.247319 3.410743 3.144829 3.630817 4.981077 15 O 5.172438 3.770945 3.564082 4.375504 5.994412 16 O 3.770935 5.172445 4.375516 3.564086 3.688014 17 O 4.127737 4.127747 3.438237 3.438231 4.617788 18 C 1.482438 2.547010 2.897746 2.488396 2.192590 19 H 2.117978 3.291661 3.670454 3.195125 2.510509 20 H 2.124738 3.298789 3.698075 3.225360 2.504710 21 C 2.547010 1.482438 2.488396 2.897746 3.528470 22 H 3.291664 2.117978 3.195127 3.670457 4.196994 23 H 3.298787 2.124738 3.225358 3.698073 4.197407 6 7 8 9 10 6 H 0.000000 7 H 2.496864 0.000000 8 H 4.313592 2.464006 0.000000 9 C 4.363272 4.156968 3.735619 0.000000 10 H 4.929808 4.928059 4.181014 1.090202 0.000000 11 C 3.501579 3.735615 4.156962 1.349641 2.217178 12 H 3.230370 4.181002 4.928053 2.217178 2.761726 13 C 4.981086 3.973191 3.191420 1.496753 2.267571 14 C 3.660174 3.191419 3.973177 2.303952 3.379300 15 O 3.688032 3.290145 4.667236 3.505272 4.565366 16 O 5.994423 4.667257 3.290152 2.506932 2.925818 17 O 4.617804 3.412878 3.412866 2.356155 3.382789 18 C 3.528470 3.997464 3.497065 3.299969 3.056576 19 H 4.196991 4.741941 4.115234 4.380959 4.012882 20 H 4.197409 4.773599 4.149747 2.904905 2.348818 21 C 2.192590 3.497065 3.997464 3.597771 3.680492 22 H 2.510508 4.115235 4.741944 4.715212 4.724905 23 H 2.504711 4.149745 4.773596 3.389340 3.428754 11 12 13 14 15 11 C 0.000000 12 H 1.090202 0.000000 13 C 2.303952 3.379300 0.000000 14 C 1.496753 2.267571 2.273142 0.000000 15 O 2.506932 2.925818 3.404540 1.217211 0.000000 16 O 3.505272 4.565366 1.217211 3.404540 4.447275 17 O 2.356155 3.382789 1.409618 1.409618 2.242164 18 C 3.597776 3.680502 4.171476 4.567385 5.442968 19 H 4.715217 4.724916 5.204553 5.675237 6.512061 20 H 3.389352 3.428773 4.014240 4.609751 5.605191 21 C 3.299970 3.056578 4.567383 4.171482 4.780909 22 H 4.380959 4.012882 5.675235 5.204560 5.691068 23 H 2.904904 2.348820 4.609744 4.014246 4.622834 16 17 18 19 20 16 O 0.000000 17 O 2.242164 0.000000 18 C 4.780899 4.852935 0.000000 19 H 5.691056 5.924837 1.125705 0.000000 20 H 4.622821 4.894161 1.125540 1.801188 0.000000 21 C 5.442963 4.852938 1.522017 2.167021 2.169211 22 H 6.512057 5.924841 2.167021 2.252779 2.886848 23 H 5.605180 4.894162 2.169212 2.886851 2.259265 21 22 23 21 C 0.000000 22 H 1.125705 0.000000 23 H 1.125540 1.801188 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): 1.1777388 0.7291865 0.5863170 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0073349543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.861860437463E-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 0.001578892 0.000012603 0.000995758 2 6 0.001578885 -0.000012605 0.000995751 3 6 0.001416764 0.000002144 0.000852029 4 6 0.001416767 -0.000002145 0.000852030 5 1 0.000165610 -0.000003031 0.000111308 6 1 0.000165609 0.000003031 0.000111307 7 1 0.000130261 0.000001134 0.000081109 8 1 0.000130261 -0.000001134 0.000081109 9 6 -0.002081044 0.000003779 -0.001586950 10 1 -0.000228386 -0.000005947 -0.000176591 11 6 -0.002081045 -0.000003777 -0.001586949 12 1 -0.000228386 0.000005948 -0.000176591 13 6 -0.001023534 0.000000514 -0.000593243 14 6 -0.001023533 -0.000000514 -0.000593243 15 8 -0.000716914 0.000030965 -0.000179819 16 8 -0.000716918 -0.000030965 -0.000179824 17 8 -0.000590498 0.000000000 -0.000051702 18 6 0.000958005 0.000005269 0.000483206 19 1 0.000080687 0.000000875 -0.000029381 20 1 0.000014919 -0.000006070 0.000068435 21 6 0.000957994 -0.000005269 0.000483199 22 1 0.000080686 -0.000000876 -0.000029382 23 1 0.000014917 0.000006071 0.000068435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081045 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 = 0.002716793 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.24614 # 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 1.752888 1.409250 0.555845 2 6 0 1.752897 -1.409254 0.555830 3 6 0 1.025521 -0.724321 1.453136 4 6 0 1.025516 0.724303 1.453144 5 1 0 1.752502 2.510771 0.539685 6 1 0 1.752520 -2.510774 0.539658 7 1 0 0.402985 -1.231943 2.206249 8 1 0 0.402975 1.231912 2.206262 9 6 0 -0.570718 0.674775 -1.380539 10 1 0 0.007855 1.380711 -1.976756 11 6 0 -0.570719 -0.674773 -1.380540 12 1 0 0.007853 -1.380710 -1.976757 13 6 0 -1.545807 1.136558 -0.343031 14 6 0 -1.545808 -1.136557 -0.343032 15 8 0 -1.911064 -2.223554 0.065097 16 8 0 -1.911061 2.223556 0.065099 17 8 0 -2.128783 0.000001 0.253069 18 6 0 2.619953 0.761009 -0.456821 19 1 0 3.672192 1.126612 -0.294927 20 1 0 2.310772 1.129384 -1.474510 21 6 0 2.619956 -0.760995 -0.456831 22 1 0 3.672198 -1.126596 -0.294946 23 1 0 2.310773 -1.129359 -1.474523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818504 0.000000 3 C 2.426174 1.342895 0.000000 4 C 1.342895 2.426174 1.448624 0.000000 5 H 1.101639 3.920058 3.439290 2.134101 0.000000 6 H 3.920058 1.101639 2.134101 3.439290 5.021546 7 H 3.394404 2.139530 1.101095 2.186690 4.313530 8 H 2.139530 3.394404 2.186690 1.101095 2.496834 9 C 3.112585 3.673131 3.540504 3.252718 3.529235 10 H 3.075715 4.152477 4.151020 3.637405 3.263940 11 C 3.673131 3.112584 3.252715 3.540500 4.385466 12 H 4.152481 3.075710 3.637398 4.151016 4.951758 13 C 3.429829 4.262694 3.647028 3.163526 3.680556 14 C 4.262688 3.429836 3.163525 3.647020 4.996103 15 O 5.182918 3.785303 3.577413 4.386346 6.005064 16 O 3.785293 5.182925 4.386358 3.577417 3.705324 17 O 4.140655 4.140665 3.451730 3.451723 4.631468 18 C 1.482401 2.547015 2.897647 2.488281 2.192524 19 H 2.118355 3.292126 3.672404 3.197265 2.509519 20 H 2.124123 3.298209 3.695836 3.222907 2.505369 21 C 2.547015 1.482401 2.488281 2.897647 3.528452 22 H 3.292129 2.118355 3.197267 3.672407 4.196698 23 H 3.298207 2.124123 3.222905 3.695833 4.197529 6 7 8 9 10 6 H 0.000000 7 H 2.496834 0.000000 8 H 4.313530 2.463855 0.000000 9 C 4.385467 4.177167 3.758141 0.000000 10 H 4.951753 4.947689 4.204271 1.090214 0.000000 11 C 3.529235 3.758137 4.177161 1.349548 2.217034 12 H 3.263932 4.204260 4.947683 2.217034 2.761421 13 C 4.996112 3.988285 3.210255 1.496818 2.267715 14 C 3.680569 3.210253 3.988270 2.303941 3.379284 15 O 3.705341 3.304943 4.677565 3.505239 4.565319 16 O 6.005074 4.677585 3.304950 2.507012 2.926055 17 O 4.631484 3.426725 3.426714 2.356175 3.382854 18 C 3.528452 3.997343 3.496963 3.322811 3.085011 19 H 4.196696 4.744090 4.117623 4.402840 4.039862 20 H 4.197531 4.771111 4.147081 2.918644 2.370410 21 C 2.192524 3.496963 3.997343 3.618712 3.704073 22 H 2.509517 4.117624 4.744093 4.735587 4.747893 23 H 2.505371 4.147079 4.771108 3.400989 3.443272 11 12 13 14 15 11 C 0.000000 12 H 1.090214 0.000000 13 C 2.303941 3.379284 0.000000 14 C 1.496818 2.267715 2.273115 0.000000 15 O 2.507012 2.926055 3.404458 1.217187 0.000000 16 O 3.505239 4.565319 1.217187 3.404458 4.447110 17 O 2.356175 3.382854 1.409595 1.409595 2.242082 18 C 3.618717 3.704083 4.184201 4.579003 5.450700 19 H 4.735593 4.747904 5.218230 5.687862 6.521195 20 H 3.401000 3.443292 4.019141 4.613885 5.606824 21 C 3.322812 3.085013 4.579000 4.184207 4.789742 22 H 4.402840 4.039862 5.687860 5.218237 5.701382 23 H 2.918643 2.370413 4.613877 4.019147 4.625105 16 17 18 19 20 16 O 0.000000 17 O 2.242082 0.000000 18 C 4.789732 4.861437 0.000000 19 H 5.701370 5.934717 1.125648 0.000000 20 H 4.625092 4.895884 1.125603 1.801357 0.000000 21 C 5.450695 4.861440 1.522004 2.167135 2.169055 22 H 6.521191 5.934722 2.167135 2.253208 2.886918 23 H 5.606813 4.895885 2.169055 2.886921 2.258743 21 22 23 21 C 0.000000 22 H 1.125648 0.000000 23 H 1.125603 1.801357 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): 1.1749106 0.7236987 0.5834734 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4338880129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.866252171922E-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 0.001483329 0.000009029 0.000934594 2 6 0.001483323 -0.000009030 0.000934588 3 6 0.001407274 0.000002477 0.000865958 4 6 0.001407277 -0.000002478 0.000865961 5 1 0.000151874 -0.000002433 0.000101306 6 1 0.000151873 0.000002433 0.000101305 7 1 0.000132079 0.000001068 0.000084007 8 1 0.000132079 -0.000001068 0.000084008 9 6 -0.001983847 0.000004140 -0.001502279 10 1 -0.000218975 -0.000005770 -0.000167038 11 6 -0.001983848 -0.000004137 -0.001502280 12 1 -0.000218975 0.000005771 -0.000167038 13 6 -0.000978218 -0.000000015 -0.000571875 14 6 -0.000978218 0.000000016 -0.000571874 15 8 -0.000701721 0.000027591 -0.000205573 16 8 -0.000701726 -0.000027592 -0.000205578 17 8 -0.000560729 0.000000000 -0.000061899 18 6 0.000897367 0.000004854 0.000453843 19 1 0.000075414 0.000000573 -0.000026072 20 1 0.000015799 -0.000005246 0.000064087 21 6 0.000897359 -0.000004855 0.000453837 22 1 0.000075412 -0.000000573 -0.000026073 23 1 0.000015797 0.000005247 0.000064087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983848 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 = 0.002678906 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.50496 # 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 1.762966 1.409291 0.562262 2 6 0 1.762976 -1.409295 0.562247 3 6 0 1.035376 -0.724322 1.459229 4 6 0 1.035371 0.724304 1.459236 5 1 0 1.764656 2.510819 0.547803 6 1 0 1.764674 -2.510822 0.547776 7 1 0 0.414091 -1.231875 2.213393 8 1 0 0.414081 1.231844 2.213406 9 6 0 -0.584275 0.674733 -1.390891 10 1 0 -0.009438 1.380582 -1.990832 11 6 0 -0.584276 -0.674732 -1.390892 12 1 0 -0.009440 -1.380580 -1.990833 13 6 0 -1.552549 1.136545 -0.346949 14 6 0 -1.552550 -1.136544 -0.346950 15 8 0 -1.914751 -2.223481 0.063982 16 8 0 -1.914749 2.223482 0.063985 17 8 0 -2.131743 0.000001 0.252800 18 6 0 2.626056 0.761003 -0.453715 19 1 0 3.678937 1.126797 -0.296847 20 1 0 2.311759 1.129158 -1.469976 21 6 0 2.626059 -0.760989 -0.453725 22 1 0 3.678942 -1.126780 -0.296866 23 1 0 2.311761 -1.129132 -1.469990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818586 0.000000 3 C 2.426158 1.342820 0.000000 4 C 1.342820 2.426158 1.448626 0.000000 5 H 1.101624 3.920140 3.439285 2.134058 0.000000 6 H 3.920140 1.101624 2.134058 3.439285 5.021641 7 H 3.394327 2.139452 1.101077 2.186636 4.313464 8 H 2.139452 3.394327 2.186636 1.101077 2.496810 9 C 3.140689 3.696959 3.564241 3.278557 3.556294 10 H 3.108140 4.176491 4.174348 3.664055 3.296895 11 C 3.696959 3.140688 3.278555 3.564237 4.407239 12 H 4.176494 3.108134 3.664047 4.174344 4.973437 13 C 3.448724 4.277925 3.663668 3.182700 3.700413 14 C 4.277919 3.448731 3.182699 3.663659 5.010758 15 O 5.193354 3.799585 3.591301 4.397657 6.015456 16 O 3.799576 5.193360 4.397669 3.591305 3.722186 17 O 4.153388 4.153397 3.465654 3.465648 4.644692 18 C 1.482367 2.547013 2.897551 2.488173 2.192465 19 H 2.118682 3.292523 3.674079 3.199105 2.508669 20 H 2.123591 3.297701 3.693884 3.220770 2.505941 21 C 2.547013 1.482367 2.488173 2.897551 3.528427 22 H 3.292526 2.118683 3.199106 3.674082 4.196437 23 H 3.297698 2.123591 3.220768 3.693881 4.197624 6 7 8 9 10 6 H 0.000000 7 H 2.496810 0.000000 8 H 4.313464 2.463719 0.000000 9 C 4.407239 4.197946 3.781275 0.000000 10 H 4.973432 4.967878 4.228133 1.090224 0.000000 11 C 3.556294 3.781272 4.197941 1.349465 2.216908 12 H 3.296887 4.228122 4.967872 2.216908 2.761162 13 C 5.010767 4.004053 3.229881 1.496876 2.267839 14 C 3.700426 3.229880 4.004038 2.303930 3.379269 15 O 3.722203 3.320656 4.688577 3.505206 4.565276 16 O 6.015467 4.688597 3.320664 2.507079 2.926254 17 O 4.644708 3.441324 3.441313 2.356192 3.382908 18 C 3.528427 3.997226 3.496864 3.345440 3.113268 19 H 4.196434 4.745931 4.119671 4.424508 4.066706 20 H 4.197627 4.768944 4.144759 2.932537 2.392167 21 C 2.192465 3.496864 3.997226 3.639482 3.727582 22 H 2.508668 4.119672 4.745934 4.755772 4.770801 23 H 2.505943 4.144757 4.768941 3.412801 3.458020 11 12 13 14 15 11 C 0.000000 12 H 1.090224 0.000000 13 C 2.303930 3.379269 0.000000 14 C 1.496876 2.267839 2.273089 0.000000 15 O 2.507079 2.926254 3.404384 1.217164 0.000000 16 O 3.505206 4.565276 1.217164 3.404384 4.446963 17 O 2.356192 3.382908 1.409574 1.409574 2.242010 18 C 3.639487 3.727592 4.196804 4.590515 5.458396 19 H 4.755778 4.770812 5.231734 5.700322 6.530230 20 H 3.412813 3.458040 4.024192 4.618168 5.608619 21 C 3.345441 3.113270 4.590512 4.196810 4.798527 22 H 4.424508 4.066706 5.700320 5.231741 5.711600 23 H 2.932535 2.392169 4.618160 4.024198 4.627534 16 17 18 19 20 16 O 0.000000 17 O 2.242010 0.000000 18 C 4.798517 4.869799 0.000000 19 H 5.711588 5.944391 1.125598 0.000000 20 H 4.627521 4.897721 1.125658 1.801502 0.000000 21 C 5.458391 4.869801 1.521992 2.167233 2.168918 22 H 6.530226 5.944395 2.167233 2.253577 2.886976 23 H 5.608608 4.897721 2.168918 2.886979 2.258289 21 22 23 21 C 0.000000 22 H 1.125598 0.000000 23 H 1.125658 1.801502 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): 1.1720802 0.7182513 0.5806337 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8625972554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.870455493844E-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 0.001395851 0.000006165 0.000878818 2 6 0.001395845 -0.000006166 0.000878812 3 6 0.001392560 0.000002514 0.000872932 4 6 0.001392560 -0.000002516 0.000872932 5 1 0.000139685 -0.000001941 0.000092474 6 1 0.000139684 0.000001941 0.000092473 7 1 0.000133032 0.000001030 0.000085930 8 1 0.000133032 -0.000001030 0.000085930 9 6 -0.001890416 0.000004375 -0.001421316 10 1 -0.000209617 -0.000005583 -0.000157771 11 6 -0.001890414 -0.000004372 -0.001421314 12 1 -0.000209617 0.000005584 -0.000157771 13 6 -0.000935068 -0.000000532 -0.000550873 14 6 -0.000935066 0.000000532 -0.000550871 15 8 -0.000686902 0.000024448 -0.000227434 16 8 -0.000686905 -0.000024447 -0.000227437 17 8 -0.000532879 0.000000000 -0.000070812 18 6 0.000840614 0.000004511 0.000425944 19 1 0.000070485 0.000000297 -0.000023390 20 1 0.000016224 -0.000004534 0.000060098 21 6 0.000840605 -0.000004511 0.000425938 22 1 0.000070484 -0.000000297 -0.000023391 23 1 0.000016223 0.000004535 0.000060098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890416 RMS 0.000634326 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 = 0.002656100 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.76379 # 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 1.772881 1.409320 0.568572 2 6 0 1.772891 -1.409323 0.568556 3 6 0 1.045546 -0.724320 1.465622 4 6 0 1.045541 0.724302 1.465629 5 1 0 1.776350 2.510846 0.555561 6 1 0 1.776368 -2.510849 0.555533 7 1 0 0.425727 -1.231812 2.221005 8 1 0 0.425717 1.231782 2.221017 9 6 0 -0.597766 0.674696 -1.401120 10 1 0 -0.026710 1.380473 -2.004759 11 6 0 -0.597766 -0.674694 -1.401120 12 1 0 -0.026711 -1.380471 -2.004760 13 6 0 -1.559284 1.136532 -0.350890 14 6 0 -1.559285 -1.136531 -0.350891 15 8 0 -1.918521 -2.223416 0.062706 16 8 0 -1.918519 2.223418 0.062709 17 8 0 -2.134687 0.000001 0.252474 18 6 0 2.632031 0.760997 -0.450672 19 1 0 3.685522 1.126954 -0.298657 20 1 0 2.312835 1.128963 -1.465525 21 6 0 2.632034 -0.760983 -0.450682 22 1 0 3.685527 -1.126938 -0.298676 23 1 0 2.312837 -1.128937 -1.465539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818643 0.000000 3 C 2.426136 1.342753 0.000000 4 C 1.342753 2.426136 1.448622 0.000000 5 H 1.101608 3.920192 3.439271 2.134021 0.000000 6 H 3.920192 1.101608 2.134021 3.439271 5.021694 7 H 3.394251 2.139380 1.101058 2.186583 4.313395 8 H 2.139380 3.394251 2.186583 1.101058 2.496790 9 C 3.168489 3.720587 3.588304 3.304719 3.582802 10 H 3.140285 4.200414 4.198027 3.691054 3.329265 11 C 3.720587 3.168488 3.304716 3.588301 4.428622 12 H 4.200417 3.140280 3.691046 4.198023 4.994859 13 C 3.467440 4.293035 3.680710 3.202310 3.719791 14 C 4.293029 3.467447 3.202309 3.680701 5.025084 15 O 5.203760 3.813811 3.605712 4.409411 6.025630 16 O 3.813802 5.203767 4.409422 3.605715 3.738660 17 O 4.165955 4.165965 3.479978 3.479972 4.657511 18 C 1.482336 2.547006 2.897461 2.488073 2.192411 19 H 2.118965 3.292859 3.675509 3.200677 2.507943 20 H 2.123135 3.297260 3.692195 3.218921 2.506433 21 C 2.547006 1.482336 2.488073 2.897461 3.528397 22 H 3.292861 2.118965 3.200679 3.675512 4.196206 23 H 3.297257 2.123135 3.218919 3.692192 4.197699 6 7 8 9 10 6 H 0.000000 7 H 2.496790 0.000000 8 H 4.313395 2.463594 0.000000 9 C 4.428622 4.219253 3.804962 0.000000 10 H 4.994854 4.988568 4.252527 1.090232 0.000000 11 C 3.582802 3.804958 4.219247 1.349390 2.216799 12 H 3.329257 4.252516 4.988562 2.216799 2.760944 13 C 5.025093 4.020444 3.250232 1.496927 2.267945 14 C 3.719803 3.250230 4.020429 2.303919 3.379256 15 O 3.738677 3.337219 4.700229 3.505173 4.565236 16 O 6.025640 4.700249 3.337226 2.507134 2.926418 17 O 4.657527 3.456616 3.456605 2.356207 3.382953 18 C 3.528397 3.997114 3.496767 3.367845 3.141311 19 H 4.196203 4.747498 4.121417 4.445955 4.093375 20 H 4.197702 4.767068 4.142751 2.946541 2.414022 21 C 2.192411 3.496767 3.997114 3.660070 3.750988 22 H 2.507942 4.121418 4.747502 4.775758 4.793593 23 H 2.506434 4.142749 4.767065 3.424741 3.472949 11 12 13 14 15 11 C 0.000000 12 H 1.090232 0.000000 13 C 2.303919 3.379256 0.000000 14 C 1.496927 2.267945 2.273063 0.000000 15 O 2.507134 2.926418 3.404316 1.217142 0.000000 16 O 3.505173 4.565236 1.217142 3.404316 4.446834 17 O 2.356207 3.382953 1.409553 1.409553 2.241946 18 C 3.660075 3.750998 4.209287 4.601923 5.466059 19 H 4.775764 4.793604 5.245074 5.712625 6.539179 20 H 3.424752 3.472968 4.029364 4.622573 5.610554 21 C 3.367846 3.141313 4.601920 4.209293 4.807269 22 H 4.445955 4.093375 5.712623 5.245081 5.721733 23 H 2.946540 2.414024 4.622565 4.029370 4.630098 16 17 18 19 20 16 O 0.000000 17 O 2.241946 0.000000 18 C 4.807259 4.878024 0.000000 19 H 5.721721 5.953872 1.125556 0.000000 20 H 4.630086 4.899646 1.125705 1.801625 0.000000 21 C 5.466054 4.878027 1.521980 2.167315 2.168799 22 H 6.539175 5.953876 2.167315 2.253892 2.887024 23 H 5.610543 4.899646 2.168799 2.887026 2.257899 21 22 23 21 C 0.000000 22 H 1.125556 0.000000 23 H 1.125705 1.801625 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): 1.1692548 0.7128462 0.5777973 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2938428083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.874479007163E-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=2.80D-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 0.001315547 0.000003855 0.000827690 2 6 0.001315543 -0.000003856 0.000827686 3 6 0.001373092 0.000002332 0.000873495 4 6 0.001373094 -0.000002334 0.000873497 5 1 0.000128858 -0.000001550 0.000084669 6 1 0.000128857 0.000001550 0.000084668 7 1 0.000133189 0.000001016 0.000086962 8 1 0.000133189 -0.000001016 0.000086962 9 6 -0.001800386 0.000004524 -0.001343682 10 1 -0.000200346 -0.000005390 -0.000148804 11 6 -0.001800389 -0.000004521 -0.001343685 12 1 -0.000200347 0.000005390 -0.000148805 13 6 -0.000893877 -0.000001020 -0.000530115 14 6 -0.000893881 0.000001021 -0.000530117 15 8 -0.000672375 0.000021556 -0.000245621 16 8 -0.000672382 -0.000021555 -0.000245626 17 8 -0.000507015 0.000000001 -0.000078666 18 6 0.000787646 0.000004229 0.000399529 19 1 0.000065876 0.000000051 -0.000021223 20 1 0.000016298 -0.000003924 0.000056441 21 6 0.000787639 -0.000004230 0.000399526 22 1 0.000065875 -0.000000051 -0.000021224 23 1 0.000016296 0.000003924 0.000056441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800389 RMS 0.000607567 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 = 0.002645359 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 8.02261 # 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 1.782651 1.409339 0.574784 2 6 0 1.782661 -1.409342 0.574768 3 6 0 1.056004 -0.724317 1.472284 4 6 0 1.055999 0.724299 1.472292 5 1 0 1.787636 2.510857 0.562996 6 1 0 1.787654 -2.510860 0.562968 7 1 0 0.437848 -1.231756 2.229037 8 1 0 0.437838 1.231725 2.229049 9 6 0 -0.611183 0.674662 -1.411219 10 1 0 -0.043936 1.380383 -2.018517 11 6 0 -0.611184 -0.674661 -1.411220 12 1 0 -0.043938 -1.380381 -2.018519 13 6 0 -1.566012 1.136520 -0.354850 14 6 0 -1.566013 -1.136518 -0.354851 15 8 0 -1.922375 -2.223360 0.061277 16 8 0 -1.922373 2.223362 0.061280 17 8 0 -2.137617 0.000001 0.252090 18 6 0 2.637884 0.760991 -0.447693 19 1 0 3.691957 1.127087 -0.300385 20 1 0 2.313977 1.128796 -1.461153 21 6 0 2.637887 -0.760977 -0.447703 22 1 0 3.691963 -1.127070 -0.300403 23 1 0 2.313978 -1.128770 -1.461167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818680 0.000000 3 C 2.426110 1.342693 0.000000 4 C 1.342693 2.426110 1.448616 0.000000 5 H 1.101593 3.920220 3.439250 2.133988 0.000000 6 H 3.920220 1.101593 2.133988 3.439250 5.021717 7 H 3.394176 2.139314 1.101038 2.186532 4.313325 8 H 2.139314 3.394176 2.186532 1.101038 2.496772 9 C 3.195998 3.744023 3.612651 3.331155 3.608805 10 H 3.172140 4.224234 4.222005 3.718340 3.361077 11 C 3.744023 3.195997 3.331153 3.612648 4.449650 12 H 4.224237 3.172135 3.718333 4.222002 5.016036 13 C 3.486000 4.308040 3.698121 3.222315 3.738743 14 C 4.308035 3.486007 3.222314 3.698113 5.039122 15 O 5.214155 3.828001 3.620610 4.421580 6.035621 16 O 3.827993 5.214162 4.421592 3.620614 3.754802 17 O 4.178381 4.178391 3.494672 3.494665 4.669976 18 C 1.482307 2.546994 2.897377 2.487981 2.192360 19 H 2.119206 3.293140 3.676724 3.202015 2.507326 20 H 2.122746 3.296880 3.690742 3.217332 2.506852 21 C 2.546994 1.482307 2.487981 2.897377 3.528362 22 H 3.293143 2.119206 3.202016 3.676727 4.196002 23 H 3.296877 2.122746 3.217331 3.690740 4.197756 6 7 8 9 10 6 H 0.000000 7 H 2.496772 0.000000 8 H 4.313325 2.463481 0.000000 9 C 4.449651 4.241033 3.829141 0.000000 10 H 5.016031 5.009701 4.277386 1.090239 0.000000 11 C 3.608805 3.829137 4.241027 1.349323 2.216705 12 H 3.361070 4.277375 5.009695 2.216705 2.760763 13 C 5.039132 4.037407 3.271240 1.496972 2.268033 14 C 3.738755 3.271239 4.037392 2.303908 3.379245 15 O 3.754819 3.354566 4.712479 3.505140 4.565199 16 O 6.035632 4.712500 3.354574 2.507178 2.926550 17 O 4.669992 3.472544 3.472533 2.356218 3.382988 18 C 3.528362 3.997009 3.496676 3.390025 3.169116 19 H 4.195999 4.748825 4.122897 4.467176 4.119835 20 H 4.197759 4.765456 4.141025 2.960624 2.435920 21 C 2.192360 3.496676 3.997009 3.680473 3.774262 22 H 2.507325 4.122898 4.748829 4.795541 4.816241 23 H 2.506853 4.141023 4.765452 3.436776 3.488015 11 12 13 14 15 11 C 0.000000 12 H 1.090239 0.000000 13 C 2.303908 3.379245 0.000000 14 C 1.496972 2.268033 2.273038 0.000000 15 O 2.507178 2.926550 3.404255 1.217120 0.000000 16 O 3.505140 4.565199 1.217120 3.404255 4.446722 17 O 2.356218 3.382988 1.409533 1.409533 2.241891 18 C 3.680478 3.774272 4.221656 4.613232 5.473698 19 H 4.795547 4.816253 5.258260 5.724782 6.548055 20 H 3.436788 3.488035 4.034635 4.627081 5.612613 21 C 3.390026 3.169118 4.613229 4.221662 4.815975 22 H 4.467176 4.119835 5.724780 5.258266 5.731794 23 H 2.960622 2.435922 4.627072 4.034641 4.632780 16 17 18 19 20 16 O 0.000000 17 O 2.241891 0.000000 18 C 4.815965 4.886124 0.000000 19 H 5.731782 5.963178 1.125521 0.000000 20 H 4.632768 4.901639 1.125743 1.801726 0.000000 21 C 5.473693 4.886127 1.521968 2.167384 2.168696 22 H 6.548051 5.963182 2.167384 2.254157 2.887060 23 H 5.612602 4.901640 2.168696 2.887063 2.257567 21 22 23 21 C 0.000000 22 H 1.125521 0.000000 23 H 1.125743 1.801726 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): 1.1664413 0.7074845 0.5749633 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7279202926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.878329930859E-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 0.001241572 0.000001966 0.000780546 2 6 0.001241566 -0.000001968 0.000780541 3 6 0.001349325 0.000002000 0.000868224 4 6 0.001349325 -0.000002002 0.000868225 5 1 0.000119219 -0.000001244 0.000077760 6 1 0.000119219 0.000001244 0.000077760 7 1 0.000132619 0.000001016 0.000087185 8 1 0.000132618 -0.000001016 0.000087184 9 6 -0.001713467 0.000004589 -0.001269091 10 1 -0.000191196 -0.000005196 -0.000140135 11 6 -0.001713466 -0.000004586 -0.001269090 12 1 -0.000191196 0.000005197 -0.000140135 13 6 -0.000854474 -0.000001451 -0.000509544 14 6 -0.000854470 0.000001451 -0.000509542 15 8 -0.000658049 0.000018929 -0.000260360 16 8 -0.000658051 -0.000018928 -0.000260362 17 8 -0.000483128 0.000000000 -0.000085611 18 6 0.000738335 0.000004001 0.000374607 19 1 0.000061574 -0.000000169 -0.000019469 20 1 0.000016113 -0.000003402 0.000053088 21 6 0.000738328 -0.000004002 0.000374602 22 1 0.000061573 0.000000169 -0.000019470 23 1 0.000016111 0.000003402 0.000053089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713467 RMS 0.000581790 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 = 0.002645273 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.28144 # 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 1.792296 1.409350 0.580908 2 6 0 1.792306 -1.409353 0.580893 3 6 0 1.066726 -0.724312 1.479187 4 6 0 1.066720 0.724294 1.479195 5 1 0 1.798565 2.510858 0.570144 6 1 0 1.798582 -2.510861 0.570117 7 1 0 0.450410 -1.231705 2.237443 8 1 0 0.450401 1.231674 2.237456 9 6 0 -0.624523 0.674632 -1.421185 10 1 0 -0.061099 1.380309 -2.032091 11 6 0 -0.624524 -0.674630 -1.421185 12 1 0 -0.061101 -1.380307 -2.032092 13 6 0 -1.572736 1.136508 -0.358824 14 6 0 -1.572737 -1.136506 -0.358826 15 8 0 -1.926316 -2.223313 0.059703 16 8 0 -1.926314 2.223314 0.059706 17 8 0 -2.140541 0.000001 0.251648 18 6 0 2.643622 0.760985 -0.444776 19 1 0 3.698254 1.127196 -0.302051 20 1 0 2.315164 1.128655 -1.456854 21 6 0 2.643625 -0.760972 -0.444786 22 1 0 3.698260 -1.127179 -0.302070 23 1 0 2.315165 -1.128630 -1.456868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818703 0.000000 3 C 2.426081 1.342640 0.000000 4 C 1.342640 2.426081 1.448606 0.000000 5 H 1.101578 3.920230 3.439225 2.133959 0.000000 6 H 3.920230 1.101578 2.133959 3.439225 5.021718 7 H 3.394103 2.139253 1.101019 2.186483 4.313256 8 H 2.139253 3.394103 2.186483 1.101019 2.496755 9 C 3.223229 3.767277 3.637242 3.357823 3.634346 10 H 3.203699 4.247942 4.246233 3.745860 3.392362 11 C 3.767277 3.223229 3.357820 3.637239 4.470357 12 H 4.247945 3.203693 3.745852 4.246230 5.036978 13 C 3.504423 4.322960 3.715871 3.242679 3.757324 14 C 4.322954 3.504430 3.242678 3.715862 5.052912 15 O 5.224554 3.842176 3.635964 4.434141 6.045466 16 O 3.842168 5.224561 4.434153 3.635968 3.770669 17 O 4.190690 4.190700 3.509707 3.509701 4.682136 18 C 1.482281 2.546979 2.897299 2.487896 2.192313 19 H 2.119411 3.293374 3.677749 3.203145 2.506804 20 H 2.122418 3.296556 3.689502 3.215977 2.507206 21 C 2.546979 1.482281 2.487896 2.897299 3.528325 22 H 3.293376 2.119411 3.203147 3.677752 4.195821 23 H 3.296553 2.122417 3.215975 3.689500 4.197800 6 7 8 9 10 6 H 0.000000 7 H 2.496755 0.000000 8 H 4.313256 2.463379 0.000000 9 C 4.470357 4.263234 3.853753 0.000000 10 H 5.036973 5.031221 4.302645 1.090244 0.000000 11 C 3.634346 3.853749 4.263228 1.349263 2.216625 12 H 3.392354 4.302634 5.031215 2.216625 2.760616 13 C 5.052922 4.054893 3.292842 1.497012 2.268106 14 C 3.757336 3.292841 4.054879 2.303896 3.379234 15 O 3.770686 3.372635 4.725285 3.505107 4.565164 16 O 6.045476 4.725306 3.372643 2.507212 2.926653 17 O 4.682151 3.489056 3.489044 2.356227 3.383016 18 C 3.528325 3.996910 3.496589 3.411979 3.196662 19 H 4.195818 4.749941 4.124144 4.488171 4.146064 20 H 4.197803 4.764078 4.139551 2.974756 2.457815 21 C 2.192313 3.496589 3.996910 3.700690 3.797387 22 H 2.506802 4.124146 4.749944 4.815122 4.838724 23 H 2.507207 4.139549 4.764075 3.448883 3.503182 11 12 13 14 15 11 C 0.000000 12 H 1.090244 0.000000 13 C 2.303896 3.379234 0.000000 14 C 1.497012 2.268106 2.273015 0.000000 15 O 2.507212 2.926653 3.404200 1.217100 0.000000 16 O 3.505107 4.565164 1.217100 3.404200 4.446627 17 O 2.356227 3.383016 1.409514 1.409514 2.241843 18 C 3.700695 3.797398 4.233919 4.624450 5.481319 19 H 4.815128 4.838736 5.271304 5.736804 6.556872 20 H 3.448895 3.503202 4.039987 4.631673 5.614783 21 C 3.411980 3.196664 4.624447 4.233925 4.824656 22 H 4.488171 4.146063 5.736802 5.271310 5.741798 23 H 2.974754 2.457816 4.631665 4.039992 4.635567 16 17 18 19 20 16 O 0.000000 17 O 2.241843 0.000000 18 C 4.824647 4.894110 0.000000 19 H 5.741786 5.972326 1.125491 0.000000 20 H 4.635554 4.903687 1.125775 1.801808 0.000000 21 C 5.481315 4.894113 1.521957 2.167439 2.168608 22 H 6.556868 5.972331 2.167439 2.254375 2.887087 23 H 5.614772 4.903687 2.168608 2.887090 2.257285 21 22 23 21 C 0.000000 22 H 1.125491 0.000000 23 H 1.125775 1.801808 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): 1.1636465 0.7021664 0.5721306 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1650495683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.882014346473E-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=2.81D-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 0.001173145 0.000000407 0.000736789 2 6 0.001173141 -0.000000409 0.000736786 3 6 0.001321694 0.000001560 0.000857704 4 6 0.001321695 -0.000001562 0.000857705 5 1 0.000110609 -0.000001012 0.000071618 6 1 0.000110608 0.000001012 0.000071617 7 1 0.000131387 0.000001028 0.000086689 8 1 0.000131387 -0.000001029 0.000086689 9 6 -0.001629414 0.000004591 -0.001197305 10 1 -0.000182182 -0.000005000 -0.000131767 11 6 -0.001629417 -0.000004588 -0.001197307 12 1 -0.000182182 0.000005000 -0.000131767 13 6 -0.000816679 -0.000001833 -0.000489109 14 6 -0.000816684 0.000001835 -0.000489112 15 8 -0.000643812 0.000016560 -0.000271868 16 8 -0.000643819 -0.000016559 -0.000271874 17 8 -0.000461164 0.000000000 -0.000091751 18 6 0.000692539 0.000003816 0.000351158 19 1 0.000057559 -0.000000358 -0.000018034 20 1 0.000015749 -0.000002959 0.000050010 21 6 0.000692533 -0.000003817 0.000351154 22 1 0.000057558 0.000000358 -0.000018035 23 1 0.000015748 0.000002959 0.000050010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629417 RMS 0.000556847 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 = 0.002654132 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.54026 # 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 1.801834 1.409355 0.586954 2 6 0 1.801844 -1.409358 0.586938 3 6 0 1.077689 -0.724306 1.486302 4 6 0 1.077683 0.724288 1.486310 5 1 0 1.809182 2.510850 0.577039 6 1 0 1.809200 -2.510853 0.577012 7 1 0 0.463375 -1.231658 2.246180 8 1 0 0.463365 1.231628 2.246193 9 6 0 -0.637782 0.674605 -1.431013 10 1 0 -0.078182 1.380250 -2.045467 11 6 0 -0.637783 -0.674603 -1.431013 12 1 0 -0.078183 -1.380248 -2.045469 13 6 0 -1.579457 1.136497 -0.362811 14 6 0 -1.579458 -1.136495 -0.362812 15 8 0 -1.930346 -2.223273 0.057993 16 8 0 -1.930343 2.223274 0.057995 17 8 0 -2.143464 0.000001 0.251150 18 6 0 2.649254 0.760980 -0.441918 19 1 0 3.704425 1.127285 -0.303675 20 1 0 2.316384 1.128538 -1.452622 21 6 0 2.649257 -0.760966 -0.441928 22 1 0 3.704431 -1.127268 -0.303694 23 1 0 2.316385 -1.128512 -1.452636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818713 0.000000 3 C 2.426051 1.342591 0.000000 4 C 1.342591 2.426051 1.448595 0.000000 5 H 1.101564 3.920227 3.439197 2.133932 0.000000 6 H 3.920227 1.101564 2.133932 3.439197 5.021703 7 H 3.394032 2.139196 1.101000 2.186436 4.313188 8 H 2.139196 3.394032 2.186436 1.101000 2.496739 9 C 3.250196 3.790357 3.662038 3.384681 3.659468 10 H 3.234957 4.271530 4.270666 3.773561 3.423148 11 C 3.790357 3.250196 3.384678 3.662035 4.490771 12 H 4.271533 3.234952 3.773553 4.270663 5.057701 13 C 3.522731 4.337810 3.733930 3.263366 3.775585 14 C 4.337804 3.522738 3.263365 3.733921 5.066491 15 O 5.234974 3.856356 3.651745 4.447072 6.055196 16 O 3.856347 5.234980 4.447083 3.651749 3.786312 17 O 4.202907 4.202916 3.525060 3.525054 4.694037 18 C 1.482258 2.546962 2.897227 2.487819 2.192268 19 H 2.119584 3.293564 3.678608 3.204095 2.506364 20 H 2.122143 3.296282 3.688452 3.214828 2.507502 21 C 2.546962 1.482258 2.487819 2.897227 3.528286 22 H 3.293567 2.119585 3.204097 3.678611 4.195660 23 H 3.296280 2.122143 3.214826 3.688449 4.197832 6 7 8 9 10 6 H 0.000000 7 H 2.496739 0.000000 8 H 4.313188 2.463286 0.000000 9 C 4.490771 4.285806 3.878742 0.000000 10 H 5.057696 5.053077 4.328245 1.090248 0.000000 11 C 3.659468 3.878738 4.285801 1.349208 2.216558 12 H 3.423140 4.328234 5.053071 2.216558 2.760498 13 C 5.066500 4.072856 3.314977 1.497047 2.268165 14 C 3.775597 3.314976 4.072842 2.303885 3.379225 15 O 3.786328 3.391366 4.738608 3.505075 4.565132 16 O 6.055206 4.738629 3.391373 2.507236 2.926729 17 O 4.694052 3.506100 3.506089 2.356235 3.383036 18 C 3.528286 3.996817 3.496506 3.433712 3.223937 19 H 4.195657 4.750872 4.125189 4.508944 4.172044 20 H 4.197835 4.762910 4.138301 2.988916 2.479671 21 C 2.192268 3.496506 3.996817 3.720723 3.820349 22 H 2.506362 4.125191 4.750876 4.834502 4.861026 23 H 2.507503 4.138300 4.762906 3.461041 3.518421 11 12 13 14 15 11 C 0.000000 12 H 1.090248 0.000000 13 C 2.303885 3.379225 0.000000 14 C 1.497047 2.268165 2.272992 0.000000 15 O 2.507236 2.926729 3.404152 1.217080 0.000000 16 O 3.505075 4.565132 1.217080 3.404152 4.446547 17 O 2.356235 3.383036 1.409495 1.409495 2.241802 18 C 3.720729 3.820359 4.246088 4.635588 5.488935 19 H 4.834508 4.861038 5.284221 5.748706 6.565644 20 H 3.461053 3.518441 4.045408 4.636339 5.617055 21 C 3.433713 3.223939 4.635585 4.246094 4.833324 22 H 4.508944 4.172043 5.748704 5.284228 5.751761 23 H 2.988914 2.479673 4.636331 4.045413 4.638450 16 17 18 19 20 16 O 0.000000 17 O 2.241802 0.000000 18 C 4.833315 4.901998 0.000000 19 H 5.751749 5.981339 1.125467 0.000000 20 H 4.638438 4.905781 1.125800 1.801871 0.000000 21 C 5.488930 4.902000 1.521946 2.167483 2.168532 22 H 6.565640 5.981343 2.167483 2.254553 2.887104 23 H 5.617043 4.905781 2.168533 2.887107 2.257050 21 22 23 21 C 0.000000 22 H 1.125467 0.000000 23 H 1.125800 1.801871 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): 1.1608767 0.6968916 0.5692977 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6053827661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.885537430709E-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=1.38D-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 0.001109581 -0.000000888 0.000695912 2 6 0.001109577 0.000000886 0.000695908 3 6 0.001290611 0.000001059 0.000842516 4 6 0.001290610 -0.000001061 0.000842516 5 1 0.000102886 -0.000000839 0.000066133 6 1 0.000102886 0.000000839 0.000066133 7 1 0.000129560 0.000001048 0.000085558 8 1 0.000129560 -0.000001048 0.000085557 9 6 -0.001548045 0.000004549 -0.001128155 10 1 -0.000173323 -0.000004805 -0.000123699 11 6 -0.001548044 -0.000004546 -0.001128154 12 1 -0.000173323 0.000004805 -0.000123699 13 6 -0.000780368 -0.000002174 -0.000468793 14 6 -0.000780361 0.000002175 -0.000468789 15 8 -0.000629575 0.000014437 -0.000280383 16 8 -0.000629574 -0.000014435 -0.000280383 17 8 -0.000441025 0.000000000 -0.000097166 18 6 0.000650094 0.000003668 0.000329160 19 1 0.000053816 -0.000000522 -0.000016838 20 1 0.000015278 -0.000002584 0.000047176 21 6 0.000650087 -0.000003669 0.000329155 22 1 0.000053815 0.000000522 -0.000016839 23 1 0.000015277 0.000002584 0.000047176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548045 RMS 0.000532620 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 = 0.002671969 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.79909 # 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 1.811282 1.409355 0.592928 2 6 0 1.811292 -1.409359 0.592913 3 6 0 1.088872 -0.724300 1.493601 4 6 0 1.088867 0.724282 1.493609 5 1 0 1.819531 2.510836 0.583710 6 1 0 1.819548 -2.510839 0.583683 7 1 0 0.476703 -1.231616 2.255204 8 1 0 0.476693 1.231586 2.255217 9 6 0 -0.650958 0.674580 -1.440699 10 1 0 -0.095172 1.380204 -2.058636 11 6 0 -0.650959 -0.674579 -1.440700 12 1 0 -0.095173 -1.380202 -2.058637 13 6 0 -1.586179 1.136486 -0.366807 14 6 0 -1.586180 -1.136484 -0.366808 15 8 0 -1.934468 -2.223240 0.056154 16 8 0 -1.934465 2.223241 0.056156 17 8 0 -2.146395 0.000001 0.250595 18 6 0 2.654792 0.760974 -0.439116 19 1 0 3.710483 1.127355 -0.305271 20 1 0 2.317627 1.128441 -1.448451 21 6 0 2.654795 -0.760961 -0.439127 22 1 0 3.710489 -1.127339 -0.305290 23 1 0 2.317628 -1.128415 -1.448464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818714 0.000000 3 C 2.426020 1.342548 0.000000 4 C 1.342548 2.426020 1.448582 0.000000 5 H 1.101550 3.920214 3.439167 2.133908 0.000000 6 H 3.920214 1.101550 2.133908 3.439167 5.021676 7 H 3.393964 2.139143 1.100981 2.186392 4.313123 8 H 2.139143 3.393964 2.186392 1.100981 2.496723 9 C 3.276913 3.813273 3.687004 3.411690 3.684208 10 H 3.265916 4.294994 4.295263 3.801398 3.453464 11 C 3.813273 3.276913 3.411687 3.687001 4.510923 12 H 4.294997 3.265911 3.801391 4.295260 5.078215 13 C 3.540944 4.352607 3.752271 3.284346 3.793571 14 C 4.352601 3.540951 3.284345 3.752263 5.079891 15 O 5.245428 3.870559 3.667923 4.460349 6.064841 16 O 3.870550 5.245434 4.460361 3.667927 3.801777 17 O 4.215054 4.215063 3.540711 3.540705 4.705723 18 C 1.482236 2.546944 2.897161 2.487749 2.192225 19 H 2.119729 3.293718 3.679322 3.204888 2.505995 20 H 2.121916 3.296053 3.687568 3.213863 2.507747 21 C 2.546944 1.482236 2.487749 2.897161 3.528245 22 H 3.293721 2.119729 3.204890 3.679325 4.195517 23 H 3.296051 2.121916 3.213861 3.687565 4.197855 6 7 8 9 10 6 H 0.000000 7 H 2.496723 0.000000 8 H 4.313123 2.463202 0.000000 9 C 4.510923 4.308701 3.904055 0.000000 10 H 5.078210 5.075220 4.354129 1.090251 0.000000 11 C 3.684208 3.904052 4.308696 1.349159 2.216500 12 H 3.453456 4.354118 5.075214 2.216500 2.760406 13 C 5.079900 4.091250 3.337587 1.497077 2.268212 14 C 3.793583 3.337586 4.091236 2.303874 3.379216 15 O 3.801794 3.410701 4.752409 3.505043 4.565101 16 O 6.064851 4.752429 3.410708 2.507253 2.926783 17 O 4.705739 3.523632 3.523621 2.356240 3.383049 18 C 3.528245 3.996730 3.496429 3.455230 3.250937 19 H 4.195514 4.751643 4.126058 4.529500 4.197765 20 H 4.197858 4.761925 4.137249 3.003090 2.501462 21 C 2.192225 3.496429 3.996730 3.740579 3.843139 22 H 2.505993 4.126060 4.751647 4.853688 4.883139 23 H 2.507749 4.137247 4.761922 3.473234 3.533707 11 12 13 14 15 11 C 0.000000 12 H 1.090251 0.000000 13 C 2.303874 3.379216 0.000000 14 C 1.497077 2.268212 2.272969 0.000000 15 O 2.507253 2.926783 3.404108 1.217062 0.000000 16 O 3.505043 4.565101 1.217062 3.404108 4.446481 17 O 2.356240 3.383049 1.409477 1.409477 2.241767 18 C 3.740584 3.843149 4.258177 4.646657 5.496556 19 H 4.853694 4.883151 5.297027 5.760503 6.574389 20 H 3.473247 3.533727 4.050891 4.641072 5.619423 21 C 3.455231 3.250939 4.646654 4.258182 4.841993 22 H 4.529500 4.197765 5.760501 5.297034 5.761699 23 H 3.003088 2.501463 4.641063 4.050896 4.641426 16 17 18 19 20 16 O 0.000000 17 O 2.241767 0.000000 18 C 4.841983 4.909805 0.000000 19 H 5.761687 5.990237 1.125448 0.000000 20 H 4.641414 4.907915 1.125819 1.801918 0.000000 21 C 5.496551 4.909807 1.521935 2.167517 2.168469 22 H 6.574385 5.990241 2.167517 2.254694 2.887113 23 H 5.619411 4.907915 2.168469 2.887116 2.256856 21 22 23 21 C 0.000000 22 H 1.125448 0.000000 23 H 1.125819 1.801918 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): 1.1581381 0.6916592 0.5664632 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0490136844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.888903670651E-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 -0.000001975 0.000657483 2 6 0.001050265 0.000001973 0.000657481 3 6 0.001256472 0.000000519 0.000823225 4 6 0.001256474 -0.000000521 0.000823226 5 1 0.000095928 -0.000000713 0.000061209 6 1 0.000095927 0.000000713 0.000061208 7 1 0.000127199 0.000001071 0.000083873 8 1 0.000127199 -0.000001071 0.000083874 9 6 -0.001469215 0.000004468 -0.001061514 10 1 -0.000164635 -0.000004613 -0.000115931 11 6 -0.001469219 -0.000004465 -0.001061518 12 1 -0.000164635 0.000004613 -0.000115931 13 6 -0.000745392 -0.000002465 -0.000448591 14 6 -0.000745398 0.000002467 -0.000448595 15 8 -0.000615236 0.000012552 -0.000286113 16 8 -0.000615242 -0.000012551 -0.000286117 17 8 -0.000422596 0.000000000 -0.000101898 18 6 0.000610833 0.000003548 0.000308573 19 1 0.000050332 -0.000000662 -0.000015814 20 1 0.000014756 -0.000002266 0.000044558 21 6 0.000610827 -0.000003550 0.000308570 22 1 0.000050331 0.000000661 -0.000015816 23 1 0.000014755 0.000002267 0.000044558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469219 RMS 0.000509024 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 = 0.002697064 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.05792 # 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 1.820656 1.409352 0.598838 2 6 0 1.820666 -1.409355 0.598822 3 6 0 1.100258 -0.724293 1.501058 4 6 0 1.100252 0.724275 1.501066 5 1 0 1.829650 2.510819 0.590184 6 1 0 1.829668 -2.510822 0.590157 7 1 0 0.490359 -1.231579 2.264474 8 1 0 0.490350 1.231548 2.264487 9 6 0 -0.664048 0.674558 -1.450242 10 1 0 -0.112059 1.380169 -2.071589 11 6 0 -0.664049 -0.674556 -1.450243 12 1 0 -0.112060 -1.380167 -2.071591 13 6 0 -1.592904 1.136475 -0.370808 14 6 0 -1.592906 -1.136473 -0.370809 15 8 0 -1.938684 -2.223213 0.054196 16 8 0 -1.938682 2.223215 0.054198 17 8 0 -2.149342 0.000001 0.249981 18 6 0 2.660248 0.760969 -0.436367 19 1 0 3.716442 1.127409 -0.306847 20 1 0 2.318891 1.128362 -1.444333 21 6 0 2.660251 -0.760955 -0.436377 22 1 0 3.716447 -1.127393 -0.306866 23 1 0 2.318891 -1.128337 -1.444347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818707 0.000000 3 C 2.425988 1.342509 0.000000 4 C 1.342509 2.425988 1.448568 0.000000 5 H 1.101537 3.920194 3.439135 2.133885 0.000000 6 H 3.920194 1.101537 2.133885 3.439135 5.021640 7 H 3.393899 2.139093 1.100963 2.186349 4.313060 8 H 2.139093 3.393899 2.186349 1.100963 2.496708 9 C 3.303393 3.836035 3.712107 3.438815 3.708601 10 H 3.296577 4.318329 4.319987 3.829329 3.483337 11 C 3.836035 3.303393 3.438813 3.712104 4.530838 12 H 4.318333 3.296572 3.829322 4.319983 5.098535 13 C 3.559083 4.367367 3.770870 3.305588 3.811326 14 C 4.367361 3.559089 3.305588 3.770862 5.093146 15 O 5.255930 3.884803 3.684473 4.473953 6.074429 16 O 3.884794 5.255937 4.473964 3.684477 3.817109 17 O 4.227157 4.227166 3.556640 3.556634 4.717236 18 C 1.482216 2.546924 2.897100 2.487686 2.192184 19 H 2.119849 3.293840 3.679911 3.205545 2.505687 20 H 2.121730 3.295864 3.686832 3.213058 2.507948 21 C 2.546924 1.482216 2.487686 2.897100 3.528205 22 H 3.293842 2.119849 3.205547 3.679914 4.195388 23 H 3.295862 2.121730 3.213056 3.686829 4.197871 6 7 8 9 10 6 H 0.000000 7 H 2.496708 0.000000 8 H 4.313060 2.463126 0.000000 9 C 4.530838 4.331874 3.929642 0.000000 10 H 5.098530 5.097606 4.380244 1.090253 0.000000 11 C 3.708601 3.929638 4.331869 1.349114 2.216453 12 H 3.483329 4.380234 5.097600 2.216453 2.760337 13 C 5.093155 4.110034 3.360619 1.497104 2.268248 14 C 3.811338 3.360618 4.110019 2.303863 3.379209 15 O 3.817126 3.430586 4.766651 3.505012 4.565073 16 O 6.074439 4.766671 3.430593 2.507263 2.926816 17 O 4.717252 3.541608 3.541597 2.356243 3.383057 18 C 3.528205 3.996649 3.496357 3.476544 3.277658 19 H 4.195385 4.752276 4.126775 4.549849 4.223224 20 H 4.197874 4.761103 4.136370 3.017267 2.523167 21 C 2.192184 3.496357 3.996649 3.760264 3.865751 22 H 2.505686 4.126777 4.752280 4.872687 4.905056 23 H 2.507949 4.136368 4.761099 3.485455 3.549021 11 12 13 14 15 11 C 0.000000 12 H 1.090253 0.000000 13 C 2.303863 3.379209 0.000000 14 C 1.497104 2.268248 2.272948 0.000000 15 O 2.507263 2.926816 3.404070 1.217044 0.000000 16 O 3.505012 4.565073 1.217044 3.404070 4.446428 17 O 2.356243 3.383057 1.409459 1.409459 2.241738 18 C 3.760270 3.865762 4.270200 4.657671 5.504196 19 H 4.872693 4.905068 5.309739 5.772212 6.583120 20 H 3.485467 3.549042 4.056435 4.645868 5.621885 21 C 3.476544 3.277660 4.657668 4.270205 4.850676 22 H 4.549848 4.223223 5.772209 5.309745 5.771629 23 H 3.017265 2.523168 4.645859 4.056440 4.644495 16 17 18 19 20 16 O 0.000000 17 O 2.241738 0.000000 18 C 4.850667 4.917550 0.000000 19 H 5.771617 5.999044 1.125433 0.000000 20 H 4.644483 4.910092 1.125832 1.801950 0.000000 21 C 5.504191 4.917552 1.521924 2.167542 2.168415 22 H 6.583116 5.999048 2.167542 2.254802 2.887114 23 H 5.621873 4.910091 2.168415 2.887117 2.256699 21 22 23 21 C 0.000000 22 H 1.125433 0.000000 23 H 1.125832 1.801950 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): 1.1554361 0.6864681 0.5636252 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4959869517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.892117058506E-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=1.12D-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 0.000621146 2 6 0.000994686 0.000002886 0.000621143 3 6 0.001219665 -0.000000022 0.000800389 4 6 0.001219664 0.000000019 0.000800389 5 1 0.000089625 -0.000000624 0.000056761 6 1 0.000089625 0.000000624 0.000056761 7 1 0.000124367 0.000001095 0.000081715 8 1 0.000124366 -0.000001096 0.000081715 9 6 -0.001392844 0.000004357 -0.000997315 10 1 -0.000156133 -0.000004424 -0.000108462 11 6 -0.001392841 -0.000004354 -0.000997312 12 1 -0.000156133 0.000004424 -0.000108462 13 6 -0.000711690 -0.000002715 -0.000428529 14 6 -0.000711683 0.000002716 -0.000428524 15 8 -0.000600719 0.000010889 -0.000289293 16 8 -0.000600717 -0.000010887 -0.000289292 17 8 -0.000405741 0.000000000 -0.000105985 18 6 0.000574587 0.000003452 0.000289356 19 1 0.000047095 -0.000000777 -0.000014907 20 1 0.000014228 -0.000001999 0.000042130 21 6 0.000574581 -0.000003453 0.000289352 22 1 0.000047094 0.000000777 -0.000014908 23 1 0.000014227 0.000001999 0.000042130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392844 RMS 0.000485998 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 = 0.002731963 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.31675 # 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 1.829972 1.409346 0.604687 2 6 0 1.829982 -1.409349 0.604671 3 6 0 1.111827 -0.724286 1.508649 4 6 0 1.111822 0.724267 1.508656 5 1 0 1.839575 2.510798 0.596483 6 1 0 1.839593 -2.510801 0.596456 7 1 0 0.504310 -1.231545 2.273952 8 1 0 0.504300 1.231514 2.273964 9 6 0 -0.677054 0.674538 -1.459639 10 1 0 -0.128834 1.380145 -2.084322 11 6 0 -0.677054 -0.674536 -1.459640 12 1 0 -0.128835 -1.380143 -2.084323 13 6 0 -1.599638 1.136465 -0.374812 14 6 0 -1.599639 -1.136463 -0.374813 15 8 0 -1.942998 -2.223192 0.052126 16 8 0 -1.942996 2.223194 0.052129 17 8 0 -2.152312 0.000001 0.249309 18 6 0 2.665635 0.760964 -0.433665 19 1 0 3.722316 1.127449 -0.308410 20 1 0 2.320174 1.128300 -1.440263 21 6 0 2.665638 -0.760950 -0.433676 22 1 0 3.722321 -1.127433 -0.308430 23 1 0 2.320174 -1.128274 -1.440277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818695 0.000000 3 C 2.425956 1.342473 0.000000 4 C 1.342473 2.425956 1.448553 0.000000 5 H 1.101524 3.920168 3.439103 2.133865 0.000000 6 H 3.920168 1.101524 2.133865 3.439103 5.021599 7 H 3.393837 2.139046 1.100944 2.186309 4.312999 8 H 2.139046 3.393837 2.186309 1.100944 2.496692 9 C 3.329649 3.858652 3.737317 3.466025 3.732682 10 H 3.326942 4.341534 4.344802 3.857317 3.512794 11 C 3.858652 3.329649 3.466022 3.737313 4.550541 12 H 4.341538 3.326937 3.857310 4.344798 5.118670 13 C 3.577165 4.382105 3.789704 3.327067 3.828889 14 C 4.382100 3.577171 3.327066 3.789696 5.106283 15 O 5.266495 3.899106 3.701370 4.487864 6.083983 16 O 3.899097 5.266501 4.487876 3.701373 3.832347 17 O 4.239238 4.239247 3.572832 3.572826 4.728615 18 C 1.482197 2.546904 2.897045 2.487628 2.192145 19 H 2.119947 3.293933 3.680391 3.206083 2.505434 20 H 2.121581 3.295711 3.686225 3.212395 2.508109 21 C 2.546904 1.482197 2.487628 2.897045 3.528164 22 H 3.293936 2.119948 3.206085 3.680394 4.195273 23 H 3.295708 2.121581 3.212393 3.686222 4.197882 6 7 8 9 10 6 H 0.000000 7 H 2.496692 0.000000 8 H 4.312999 2.463058 0.000000 9 C 4.550541 4.355281 3.955454 0.000000 10 H 5.118665 5.120190 4.406541 1.090254 0.000000 11 C 3.732682 3.955450 4.355276 1.349074 2.216413 12 H 3.512787 4.406531 5.120184 2.216413 2.760288 13 C 5.106292 4.129166 3.384022 1.497127 2.268274 14 C 3.828901 3.384021 4.129152 2.303853 3.379202 15 O 3.832364 3.450970 4.781300 3.504981 4.565046 16 O 6.083994 4.781320 3.450977 2.507267 2.926830 17 O 4.728630 3.559989 3.559978 2.356245 3.383060 18 C 3.528164 3.996574 3.496290 3.497665 3.304104 19 H 4.195270 4.752789 4.127361 4.570001 4.248419 20 H 4.197885 4.760422 4.135642 3.031443 2.544774 21 C 2.192145 3.496290 3.996574 3.779790 3.888186 22 H 2.505432 4.127363 4.752793 4.891511 4.926777 23 H 2.508110 4.135640 4.760418 3.497697 3.564352 11 12 13 14 15 11 C 0.000000 12 H 1.090254 0.000000 13 C 2.303853 3.379202 0.000000 14 C 1.497127 2.268274 2.272928 0.000000 15 O 2.507267 2.926830 3.404037 1.217026 0.000000 16 O 3.504981 4.565046 1.217026 3.404037 4.446386 17 O 2.356245 3.383060 1.409442 1.409442 2.241714 18 C 3.779796 3.888196 4.282174 4.668646 5.511867 19 H 4.891517 4.926789 5.322375 5.783849 6.591856 20 H 3.497710 3.564372 4.062041 4.650728 5.624444 21 C 3.497665 3.304106 4.668643 4.282179 4.859391 22 H 4.570000 4.248419 5.783847 5.322381 5.781568 23 H 3.031441 2.544775 4.650719 4.062046 4.647661 16 17 18 19 20 16 O 0.000000 17 O 2.241714 0.000000 18 C 4.859382 4.925254 0.000000 19 H 5.781557 6.007782 1.125422 0.000000 20 H 4.647649 4.912316 1.125841 1.801969 0.000000 21 C 5.511862 4.925257 1.521914 2.167559 2.168370 22 H 6.591852 6.007786 2.167559 2.254882 2.887108 23 H 5.624432 4.912315 2.168370 2.887111 2.256574 21 22 23 21 C 0.000000 22 H 1.125422 0.000000 23 H 1.125841 1.801969 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): 1.1527761 0.6813169 0.5607823 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9463060535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.895181262391E-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=1.12D-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 0.000942399 -0.000003654 0.000586619 2 6 0.000942399 0.000003652 0.000586618 3 6 0.001180562 -0.000000548 0.000774534 4 6 0.001180564 0.000000546 0.000774535 5 1 0.000083887 -0.000000562 0.000052719 6 1 0.000083886 0.000000562 0.000052719 7 1 0.000121119 0.000001119 0.000079156 8 1 0.000121119 -0.000001119 0.000079157 9 6 -0.001318873 0.000004226 -0.000935504 10 1 -0.000147833 -0.000004240 -0.000101292 11 6 -0.001318877 -0.000004224 -0.000935508 12 1 -0.000147834 0.000004241 -0.000101293 13 6 -0.000679144 -0.000002918 -0.000408625 14 6 -0.000679149 0.000002919 -0.000408631 15 8 -0.000585948 0.000009434 -0.000290131 16 8 -0.000585953 -0.000009433 -0.000290136 17 8 -0.000390327 0.000000001 -0.000109440 18 6 0.000541183 0.000003373 0.000271455 19 1 0.000044093 -0.000000872 -0.000014070 20 1 0.000013730 -0.000001774 0.000039869 21 6 0.000541178 -0.000003374 0.000271452 22 1 0.000044092 0.000000872 -0.000014071 23 1 0.000013729 0.000001775 0.000039869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318877 RMS 0.000463505 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 = 0.002775302 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.57558 # 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 1.839244 1.409338 0.610482 2 6 0 1.839253 -1.409341 0.610466 3 6 0 1.123563 -0.724278 1.516348 4 6 0 1.123558 0.724260 1.516356 5 1 0 1.849338 2.510776 0.602628 6 1 0 1.849355 -2.510779 0.602600 7 1 0 0.518523 -1.231514 2.283600 8 1 0 0.518514 1.231483 2.283612 9 6 0 -0.689974 0.674520 -1.468889 10 1 0 -0.145490 1.380130 -2.096829 11 6 0 -0.689974 -0.674518 -1.468889 12 1 0 -0.145492 -1.380128 -2.096830 13 6 0 -1.606383 1.136455 -0.378817 14 6 0 -1.606385 -1.136454 -0.378818 15 8 0 -1.947413 -2.223177 0.049953 16 8 0 -1.947411 2.223178 0.049956 17 8 0 -2.155316 0.000001 0.248578 18 6 0 2.670967 0.760959 -0.431006 19 1 0 3.728119 1.127476 -0.309962 20 1 0 2.321482 1.128252 -1.436234 21 6 0 2.670970 -0.760945 -0.431016 22 1 0 3.728124 -1.127460 -0.309982 23 1 0 2.321482 -1.128226 -1.436247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818679 0.000000 3 C 2.425924 1.342440 0.000000 4 C 1.342440 2.425924 1.448538 0.000000 5 H 1.101512 3.920138 3.439070 2.133845 0.000000 6 H 3.920138 1.101512 2.133845 3.439070 5.021555 7 H 3.393777 2.139001 1.100926 2.186271 4.312942 8 H 2.139001 3.393777 2.186271 1.100926 2.496676 9 C 3.355693 3.881131 3.762604 3.493288 3.756477 10 H 3.357015 4.364607 4.369677 3.885325 3.541859 11 C 3.881132 3.355693 3.493285 3.762602 4.570053 12 H 4.364611 3.357010 3.885318 4.369674 5.138633 13 C 3.595208 4.396837 3.808752 3.348756 3.846297 14 C 4.396831 3.595215 3.348755 3.808744 5.119330 15 O 5.277132 3.913482 3.718590 4.502064 6.093527 16 O 3.913474 5.277139 4.502076 3.718594 3.847527 17 O 4.251319 4.251328 3.589272 3.589266 4.739894 18 C 1.482179 2.546883 2.896994 2.487577 2.192107 19 H 2.120027 3.294002 3.680776 3.206518 2.505226 20 H 2.121463 3.295588 3.685731 3.211856 2.508236 21 C 2.546883 1.482179 2.487577 2.896994 3.528123 22 H 3.294004 2.120027 3.206520 3.680780 4.195170 23 H 3.295586 2.121463 3.211854 3.685728 4.197888 6 7 8 9 10 6 H 0.000000 7 H 2.496676 0.000000 8 H 4.312942 2.462997 0.000000 9 C 4.570053 4.378881 3.981446 0.000000 10 H 5.138628 5.142932 4.432974 1.090255 0.000000 11 C 3.756477 3.981443 4.378876 1.349038 2.216382 12 H 3.541852 4.432964 5.142926 2.216382 2.760257 13 C 5.119339 4.148611 3.407748 1.497146 2.268292 14 C 3.846309 3.407747 4.148597 2.303842 3.379196 15 O 3.847543 3.471803 4.796322 3.504951 4.565021 16 O 6.093538 4.796342 3.471810 2.507265 2.926830 17 O 4.739910 3.578738 3.578726 2.356246 3.383059 18 C 3.528123 3.996504 3.496227 3.518607 3.330281 19 H 4.195167 4.753200 4.127834 4.589970 4.273356 20 H 4.197891 4.759865 4.135046 3.045620 2.566277 21 C 2.192107 3.496227 3.996504 3.799168 3.910445 22 H 2.505224 4.127836 4.753203 4.910171 4.948304 23 H 2.508238 4.135044 4.759861 3.509961 3.579688 11 12 13 14 15 11 C 0.000000 12 H 1.090255 0.000000 13 C 2.303842 3.379196 0.000000 14 C 1.497146 2.268292 2.272909 0.000000 15 O 2.507265 2.926830 3.404008 1.217010 0.000000 16 O 3.504951 4.565021 1.217010 3.404008 4.446355 17 O 2.356246 3.383059 1.409425 1.409425 2.241694 18 C 3.799174 3.910455 4.294118 4.679598 5.519585 19 H 4.910178 4.948316 5.334954 5.795434 6.600612 20 H 3.509973 3.579709 4.067717 4.655658 5.627103 21 C 3.518607 3.330282 4.679594 4.294123 4.868153 22 H 4.589969 4.273355 5.795431 5.334960 5.791534 23 H 3.045617 2.566278 4.655649 4.067722 4.650933 16 17 18 19 20 16 O 0.000000 17 O 2.241694 0.000000 18 C 4.868144 4.932940 0.000000 19 H 5.791523 6.016476 1.125414 0.000000 20 H 4.650921 4.914597 1.125845 1.801976 0.000000 21 C 5.519580 4.932943 1.521904 2.167569 2.168333 22 H 6.600608 6.016480 2.167568 2.254936 2.887096 23 H 5.627091 4.914596 2.168333 2.887099 2.256478 21 22 23 21 C 0.000000 22 H 1.125414 0.000000 23 H 1.125845 1.801976 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): 1.1501628 0.6762039 0.5579327 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.3999408407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.chk" B after Tr= 0.000289 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) = -0.898099771580E-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=2.82D-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=2.21D-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 0.000893031 -0.000004295 0.000553686 2 6 0.000893027 0.000004293 0.000553683 3 6 0.001139534 -0.000001051 0.000746166 4 6 0.001139532 0.000001048 0.000746164 5 1 0.000078636 -0.000000520 0.000049024 6 1 0.000078636 0.000000519 0.000049024 7 1 0.000117513 0.000001141 0.000076267 8 1 0.000117512 -0.000001141 0.000076267 9 6 -0.001247307 0.000004080 -0.000876083 10 1 -0.000139751 -0.000004062 -0.000094426 11 6 -0.001247302 -0.000004077 -0.000876079 12 1 -0.000139751 0.000004063 -0.000094425 13 6 -0.000647730 -0.000003082 -0.000388938 14 6 -0.000647724 0.000003083 -0.000388932 15 8 -0.000570882 0.000008168 -0.000288860 16 8 -0.000570880 -0.000008167 -0.000288856 17 8 -0.000376203 0.000000001 -0.000112282 18 6 0.000510455 0.000003303 0.000254817 19 1 0.000041316 -0.000000947 -0.000013270 20 1 0.000013288 -0.000001584 0.000037755 21 6 0.000510449 -0.000003304 0.000254813 22 1 0.000041315 0.000000947 -0.000013271 23 1 0.000013287 0.000001584 0.000037755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247307 RMS 0.000441528 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 = 0.002826349 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.83442 # 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 1.848484 1.409328 0.616224 2 6 0 1.848493 -1.409331 0.616209 3 6 0 1.135452 -0.724270 1.524135 4 6 0 1.135447 0.724252 1.524143 5 1 0 1.858967 2.510752 0.608636 6 1 0 1.858984 -2.510755 0.608608 7 1 0 0.532969 -1.231487 2.293383 8 1 0 0.532960 1.231456 2.293396 9 6 0 -0.702809 0.674503 -1.477989 10 1 0 -0.162024 1.380122 -2.109107 11 6 0 -0.702810 -0.674501 -1.477990 12 1 0 -0.162026 -1.380120 -2.109109 13 6 0 -1.613145 1.136446 -0.382820 14 6 0 -1.613147 -1.136444 -0.382821 15 8 0 -1.951931 -2.223166 0.047686 16 8 0 -1.951929 2.223167 0.047688 17 8 0 -2.158363 0.000001 0.247787 18 6 0 2.676260 0.760954 -0.428383 19 1 0 3.733868 1.127492 -0.311503 20 1 0 2.322821 1.128216 -1.432239 21 6 0 2.676263 -0.760940 -0.428393 22 1 0 3.733872 -1.127476 -0.311522 23 1 0 2.322821 -1.128191 -1.432253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818659 0.000000 3 C 2.425893 1.342411 0.000000 4 C 1.342411 2.425893 1.448522 0.000000 5 H 1.101500 3.920105 3.439038 2.133827 0.000000 6 H 3.920105 1.101500 2.133827 3.439038 5.021508 7 H 3.393721 2.138959 1.100907 2.186235 4.312887 8 H 2.138959 3.393721 2.186235 1.100907 2.496660 9 C 3.381537 3.903483 3.787944 3.520576 3.780014 10 H 3.386802 4.387548 4.394583 3.913323 3.570554 11 C 3.903483 3.381537 3.520574 3.787941 4.589395 12 H 4.387551 3.386797 3.913316 4.394580 5.158433 13 C 3.613230 4.411574 3.827993 3.370633 3.863582 14 C 4.411568 3.613237 3.370633 3.827985 5.132309 15 O 5.287854 3.927947 3.736111 4.516536 6.103080 16 O 3.927939 5.287861 4.516548 3.736115 3.862679 17 O 4.263423 4.263432 3.605947 3.605941 4.751108 18 C 1.482163 2.546862 2.896948 2.487531 2.192070 19 H 2.120090 3.294049 3.681081 3.206866 2.505058 20 H 2.121373 3.295493 3.685336 3.211423 2.508333 21 C 2.546862 1.482163 2.487531 2.896948 3.528083 22 H 3.294052 2.120090 3.206868 3.681084 4.195076 23 H 3.295490 2.121373 3.211421 3.685333 4.197891 6 7 8 9 10 6 H 0.000000 7 H 2.496660 0.000000 8 H 4.312887 2.462943 0.000000 9 C 4.589395 4.402636 4.007576 0.000000 10 H 5.158428 5.165795 4.459500 1.090255 0.000000 11 C 3.780014 4.007573 4.402630 1.349005 2.216356 12 H 3.570546 4.459489 5.165789 2.216356 2.760241 13 C 5.132318 4.168331 3.431752 1.497164 2.268303 14 C 3.863593 3.431751 4.168316 2.303832 3.379190 15 O 3.862695 3.493038 4.811684 3.504922 4.564997 16 O 6.103090 4.811705 3.493045 2.507259 2.926815 17 O 4.751123 3.597819 3.597807 2.356246 3.383054 18 C 3.528083 3.996439 3.496168 3.539386 3.356197 19 H 4.195073 4.753521 4.128210 4.609771 4.298043 20 H 4.197895 4.759415 4.134564 3.059802 2.587675 21 C 2.192070 3.496168 3.996439 3.818413 3.932533 22 H 2.505057 4.128212 4.753525 4.928683 4.969645 23 H 2.508335 4.134562 4.759411 3.522249 3.595027 11 12 13 14 15 11 C 0.000000 12 H 1.090255 0.000000 13 C 2.303832 3.379190 0.000000 14 C 1.497164 2.268303 2.272891 0.000000 15 O 2.507259 2.926815 3.403983 1.216994 0.000000 16 O 3.504922 4.564997 1.216994 3.403983 4.446333 17 O 2.356246 3.383054 1.409409 1.409409 2.241679 18 C 3.818418 3.932544 4.306050 4.690544 5.527365 19 H 4.928690 4.969657 5.347496 5.806983 6.609405 20 H 3.522262 3.595048 4.073473 4.660666 5.629871 21 C 3.539386 3.356198 4.690541 4.306055 4.876980 22 H 4.609770 4.298042 5.806981 5.347502 5.801545 23 H 3.059799 2.587676 4.660657 4.073478 4.654320 16 17 18 19 20 16 O 0.000000 17 O 2.241679 0.000000 18 C 4.876970 4.940631 0.000000 19 H 5.801534 6.025150 1.125409 0.000000 20 H 4.654309 4.916948 1.125845 1.801972 0.000000 21 C 5.527360 4.940633 1.521894 2.167572 2.168304 22 H 6.609401 6.025153 2.167572 2.254968 2.887078 23 H 5.629859 4.916947 2.168304 2.887081 2.256407 21 22 23 21 C 0.000000 22 H 1.125409 0.000000 23 H 1.125845 1.801972 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): 1.1476005 0.6711274 0.5550747 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8568339790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.900876014926E-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 0.000846281 -0.000004823 0.000522171 2 6 0.000846282 0.000004821 0.000522172 3 6 0.001096924 -0.000001512 0.000715760 4 6 0.001096925 0.000001510 0.000715761 5 1 0.000073807 -0.000000492 0.000045628 6 1 0.000073807 0.000000492 0.000045627 7 1 0.000113601 0.000001157 0.000073110 8 1 0.000113602 -0.000001158 0.000073111 9 6 -0.001178145 0.000003919 -0.000819046 10 1 -0.000131902 -0.000003889 -0.000087861 11 6 -0.001178150 -0.000003916 -0.000819051 12 1 -0.000131903 0.000003890 -0.000087862 13 6 -0.000617376 -0.000003207 -0.000369492 14 6 -0.000617381 0.000003208 -0.000369499 15 8 -0.000555476 0.000007076 -0.000285678 16 8 -0.000555481 -0.000007074 -0.000285684 17 8 -0.000363230 0.000000001 -0.000114515 18 6 0.000482236 0.000003241 0.000239387 19 1 0.000038755 -0.000001006 -0.000012481 20 1 0.000012920 -0.000001423 0.000035769 21 6 0.000482230 -0.000003243 0.000239384 22 1 0.000038754 0.000001005 -0.000012482 23 1 0.000012919 0.000001423 0.000035769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178150 RMS 0.000420064 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 = 0.002884682 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.09325 # 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 1.857705 1.409317 0.621918 2 6 0 1.857714 -1.409320 0.621902 3 6 0 1.147478 -0.724263 1.531987 4 6 0 1.147472 0.724244 1.531995 5 1 0 1.868487 2.510728 0.614521 6 1 0 1.868504 -2.510731 0.614494 7 1 0 0.547619 -1.231463 2.303269 8 1 0 0.547609 1.231432 2.303281 9 6 0 -0.715562 0.674488 -1.486940 10 1 0 -0.178432 1.380120 -2.121155 11 6 0 -0.715563 -0.674486 -1.486941 12 1 0 -0.178433 -1.380118 -2.121157 13 6 0 -1.619928 1.136438 -0.386818 14 6 0 -1.619930 -1.136436 -0.386820 15 8 0 -1.956554 -2.223159 0.045331 16 8 0 -1.956552 2.223160 0.045333 17 8 0 -2.161463 0.000001 0.246935 18 6 0 2.681529 0.760949 -0.425791 19 1 0 3.739577 1.127499 -0.313028 20 1 0 2.324205 1.128192 -1.428274 21 6 0 2.681532 -0.760935 -0.425801 22 1 0 3.739582 -1.127482 -0.313047 23 1 0 2.324204 -1.128166 -1.428287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818637 0.000000 3 C 2.425863 1.342384 0.000000 4 C 1.342384 2.425863 1.448507 0.000000 5 H 1.101489 3.920070 3.439006 2.133809 0.000000 6 H 3.920070 1.101489 2.133809 3.439006 5.021459 7 H 3.393668 2.138919 1.100889 2.186202 4.312836 8 H 2.138919 3.393668 2.186202 1.100889 2.496643 9 C 3.407192 3.925713 3.813311 3.547864 3.803317 10 H 3.416307 4.410355 4.419492 3.941282 3.598899 11 C 3.925714 3.407192 3.547862 3.813308 4.608584 12 H 4.410359 3.416302 3.941275 4.419489 5.178079 13 C 3.631246 4.426330 3.847409 3.392677 3.880773 14 C 4.426325 3.631252 3.392676 3.847401 5.145244 15 O 5.298670 3.942513 3.753911 4.531262 6.112659 16 O 3.942505 5.298676 4.531274 3.753915 3.877833 17 O 4.275569 4.275578 3.622845 3.622839 4.762286 18 C 1.482147 2.546841 2.896905 2.487489 2.192034 19 H 2.120139 3.294078 3.681315 3.207137 2.504925 20 H 2.121306 3.295422 3.685026 3.211084 2.508405 21 C 2.546841 1.482147 2.487489 2.896905 3.528044 22 H 3.294081 2.120139 3.207139 3.681318 4.194991 23 H 3.295419 2.121306 3.211082 3.685023 4.197892 6 7 8 9 10 6 H 0.000000 7 H 2.496643 0.000000 8 H 4.312836 2.462895 0.000000 9 C 4.608584 4.426507 4.033803 0.000000 10 H 5.178074 5.188742 4.486077 1.090254 0.000000 11 C 3.803318 4.033800 4.426501 1.348975 2.216336 12 H 3.598892 4.486067 5.188736 2.216336 2.760239 13 C 5.145253 4.188291 3.455992 1.497179 2.268307 14 C 3.880784 3.455991 4.188277 2.303821 3.379185 15 O 3.877850 3.514631 4.827357 3.504893 4.564975 16 O 6.112669 4.827377 3.514638 2.507250 2.926790 17 O 4.762301 3.617200 3.617189 2.356244 3.383045 18 C 3.528044 3.996379 3.496112 3.560020 3.381865 19 H 4.194988 4.753767 4.128502 4.629422 4.322492 20 H 4.197895 4.759058 4.134181 3.073999 2.608973 21 C 2.192034 3.496112 3.996379 3.837539 3.954458 22 H 2.504923 4.128504 4.753771 4.947063 4.990807 23 H 2.508406 4.134179 4.759054 3.534570 3.610368 11 12 13 14 15 11 C 0.000000 12 H 1.090254 0.000000 13 C 2.303821 3.379185 0.000000 14 C 1.497179 2.268307 2.272873 0.000000 15 O 2.507250 2.926790 3.403962 1.216978 0.000000 16 O 3.504893 4.564975 1.216978 3.403962 4.446319 17 O 2.356244 3.383045 1.409394 1.409394 2.241667 18 C 3.837544 3.954468 4.317991 4.701503 5.535221 19 H 4.947069 4.990819 5.360021 5.818518 6.618250 20 H 3.534583 3.610388 4.079324 4.665765 5.632757 21 C 3.560020 3.381866 4.701500 4.317996 4.885888 22 H 4.629421 4.322491 5.818516 5.360027 5.811618 23 H 3.073996 2.608974 4.665755 4.079328 4.657838 16 17 18 19 20 16 O 0.000000 17 O 2.241667 0.000000 18 C 4.885879 4.948351 0.000000 19 H 5.811608 6.033828 1.125406 0.000000 20 H 4.657827 4.919385 1.125842 1.801958 0.000000 21 C 5.535216 4.948353 1.521885 2.167570 2.168280 22 H 6.618246 6.033832 2.167570 2.254981 2.887055 23 H 5.632745 4.919384 2.168280 2.887059 2.256358 21 22 23 21 C 0.000000 22 H 1.125406 0.000000 23 H 1.125842 1.801958 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): 1.1450934 0.6660856 0.5522069 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3169065354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.903513453954E-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 0.000801912 -0.000005250 0.000491960 2 6 0.000801908 0.000005248 0.000491958 3 6 0.001053080 -0.000001924 0.000683770 4 6 0.001053076 0.000001922 0.000683768 5 1 0.000069348 -0.000000474 0.000042490 6 1 0.000069349 0.000000474 0.000042490 7 1 0.000109437 0.000001171 0.000069750 8 1 0.000109436 -0.000001171 0.000069748 9 6 -0.001111444 0.000003754 -0.000764427 10 1 -0.000124304 -0.000003723 -0.000081604 11 6 -0.001111440 -0.000003751 -0.000764422 12 1 -0.000124304 0.000003723 -0.000081604 13 6 -0.000588074 -0.000003293 -0.000350364 14 6 -0.000588069 0.000003295 -0.000350358 15 8 -0.000539727 0.000006141 -0.000280818 16 8 -0.000539726 -0.000006141 -0.000280813 17 8 -0.000351268 0.000000000 -0.000116153 18 6 0.000456373 0.000003182 0.000225105 19 1 0.000036400 -0.000001047 -0.000011684 20 1 0.000012638 -0.000001286 0.000033896 21 6 0.000456367 -0.000003183 0.000225101 22 1 0.000036399 0.000001047 -0.000011685 23 1 0.000012636 0.000001287 0.000033896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111444 RMS 0.000399123 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 = 0.002949533 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.35208 # 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 1.866917 1.409305 0.627565 2 6 0 1.866927 -1.409308 0.627549 3 6 0 1.159626 -0.724255 1.539884 4 6 0 1.159621 0.724237 1.539891 5 1 0 1.877922 2.510703 0.620297 6 1 0 1.877939 -2.510707 0.620270 7 1 0 0.562445 -1.231442 2.313224 8 1 0 0.562435 1.231411 2.313237 9 6 0 -0.728234 0.674475 -1.495741 10 1 0 -0.194711 1.380125 -2.132972 11 6 0 -0.728234 -0.674473 -1.495742 12 1 0 -0.194712 -1.380122 -2.132974 13 6 0 -1.626737 1.136429 -0.390810 14 6 0 -1.626738 -1.136428 -0.390812 15 8 0 -1.961285 -2.223155 0.042897 16 8 0 -1.961282 2.223157 0.042899 17 8 0 -2.164624 0.000001 0.246023 18 6 0 2.686792 0.760944 -0.423222 19 1 0 3.745264 1.127497 -0.314530 20 1 0 2.325646 1.128177 -1.424332 21 6 0 2.686794 -0.760931 -0.423233 22 1 0 3.745269 -1.127480 -0.314550 23 1 0 2.325645 -1.128152 -1.424345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818613 0.000000 3 C 2.425833 1.342359 0.000000 4 C 1.342359 2.425833 1.448492 0.000000 5 H 1.101478 3.920034 3.438975 2.133793 0.000000 6 H 3.920034 1.101478 2.133793 3.438975 5.021410 7 H 3.393617 2.138881 1.100872 2.186170 4.312787 8 H 2.138881 3.393617 2.186170 1.100872 2.496626 9 C 3.432668 3.947831 3.838682 3.575127 3.826408 10 H 3.445537 4.433031 4.444380 3.969173 3.626914 11 C 3.947831 3.432668 3.575125 3.838679 4.627636 12 H 4.433034 3.445532 3.969166 4.444377 5.197580 13 C 3.649270 4.441117 3.866982 3.414865 3.897897 14 C 4.441112 3.649276 3.414864 3.866973 5.158154 15 O 5.309589 3.957192 3.771970 4.546225 6.122280 16 O 3.957184 5.309595 4.546237 3.771973 3.893014 17 O 4.287778 4.287787 3.639954 3.639948 4.773457 18 C 1.482133 2.546821 2.896867 2.487451 2.191999 19 H 2.120176 3.294092 3.681489 3.207343 2.504821 20 H 2.121260 3.295371 3.684791 3.210826 2.508454 21 C 2.546821 1.482133 2.487451 2.896867 3.528005 22 H 3.294095 2.120176 3.207345 3.681492 4.194914 23 H 3.295368 2.121260 3.210823 3.684787 4.197891 6 7 8 9 10 6 H 0.000000 7 H 2.496626 0.000000 8 H 4.312787 2.462852 0.000000 9 C 4.627637 4.450459 4.060088 0.000000 10 H 5.197575 5.211739 4.512667 1.090253 0.000000 11 C 3.826408 4.060085 4.450454 1.348948 2.216321 12 H 3.626907 4.512657 5.211733 2.216321 2.760247 13 C 5.158163 4.208460 3.480426 1.497192 2.268307 14 C 3.897909 3.480425 4.208446 2.303812 3.379181 15 O 3.893030 3.536537 4.843308 3.504865 4.564955 16 O 6.122291 4.843328 3.536544 2.507237 2.926755 17 O 4.773472 3.636850 3.636838 2.356242 3.383034 18 C 3.528005 3.996322 3.496060 3.580527 3.407299 19 H 4.194911 4.753948 4.128723 4.648943 4.346718 20 H 4.197894 4.758782 4.133883 3.088224 2.630180 21 C 2.191999 3.496060 3.996322 3.856563 3.976229 22 H 2.504820 4.128725 4.753952 4.965328 5.011804 23 H 2.508456 4.133881 4.758778 3.546933 3.625713 11 12 13 14 15 11 C 0.000000 12 H 1.090253 0.000000 13 C 2.303812 3.379181 0.000000 14 C 1.497192 2.268307 2.272857 0.000000 15 O 2.507237 2.926755 3.403944 1.216964 0.000000 16 O 3.504865 4.564955 1.216964 3.403944 4.446312 17 O 2.356242 3.383034 1.409379 1.409379 2.241658 18 C 3.856569 3.976240 4.329962 4.712495 5.543170 19 H 4.965334 5.011816 5.372550 5.830058 6.627165 20 H 3.546947 3.625734 4.085286 4.670968 5.635775 21 C 3.580527 3.407300 4.712492 4.329967 4.894897 22 H 4.648942 4.346716 5.830056 5.372556 5.821771 23 H 3.088220 2.630180 4.670958 4.085290 4.661502 16 17 18 19 20 16 O 0.000000 17 O 2.241658 0.000000 18 C 4.894888 4.956124 0.000000 19 H 5.821761 6.042537 1.125406 0.000000 20 H 4.661491 4.921930 1.125836 1.801937 0.000000 21 C 5.543165 4.956126 1.521875 2.167564 2.168261 22 H 6.627161 6.042540 2.167564 2.254977 2.887029 23 H 5.635763 4.921929 2.168261 2.887032 2.256329 21 22 23 21 C 0.000000 22 H 1.125406 0.000000 23 H 1.125836 1.801937 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): 1.1426450 0.6610769 0.5493277 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7800621670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.906015651714E-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=1.12D-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 0.000759712 -0.000005586 0.000462959 2 6 0.000759714 0.000005584 0.000462960 3 6 0.001008324 -0.000002290 0.000650604 4 6 0.001008325 0.000002288 0.000650605 5 1 0.000065214 -0.000000462 0.000039579 6 1 0.000065214 0.000000462 0.000039579 7 1 0.000105065 0.000001177 0.000066235 8 1 0.000105065 -0.000001177 0.000066236 9 6 -0.001047235 0.000003583 -0.000712232 10 1 -0.000116969 -0.000003562 -0.000075653 11 6 -0.001047240 -0.000003580 -0.000712237 12 1 -0.000116969 0.000003562 -0.000075653 13 6 -0.000559788 -0.000003343 -0.000331585 14 6 -0.000559792 0.000003343 -0.000331593 15 8 -0.000523630 0.000005351 -0.000274464 16 8 -0.000523634 -0.000005349 -0.000274469 17 8 -0.000340179 0.000000001 -0.000117203 18 6 0.000432713 0.000003121 0.000211914 19 1 0.000034245 -0.000001074 -0.000010867 20 1 0.000012447 -0.000001171 0.000032121 21 6 0.000432707 -0.000003122 0.000211911 22 1 0.000034243 0.000001074 -0.000010868 23 1 0.000012446 0.000001171 0.000032121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047240 RMS 0.000378726 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 = 0.003020393 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.61091 # 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 1.876132 1.409292 0.633165 2 6 0 1.876142 -1.409296 0.633149 3 6 0 1.171883 -0.724248 1.547805 4 6 0 1.171878 0.724229 1.547813 5 1 0 1.887292 2.510679 0.625974 6 1 0 1.887310 -2.510682 0.625946 7 1 0 0.577419 -1.231423 2.323219 8 1 0 0.577409 1.231392 2.323231 9 6 0 -0.740827 0.674463 -1.504392 10 1 0 -0.210860 1.380134 -2.144558 11 6 0 -0.740828 -0.674460 -1.504393 12 1 0 -0.210862 -1.380131 -2.144560 13 6 0 -1.633576 1.136422 -0.394794 14 6 0 -1.633577 -1.136420 -0.394795 15 8 0 -1.966124 -2.223154 0.040391 16 8 0 -1.966122 2.223156 0.040394 17 8 0 -2.167857 0.000001 0.245051 18 6 0 2.692065 0.760940 -0.420672 19 1 0 3.750945 1.127487 -0.316001 20 1 0 2.327163 1.128171 -1.420408 21 6 0 2.692067 -0.760926 -0.420682 22 1 0 3.750950 -1.127471 -0.316022 23 1 0 2.327162 -1.128145 -1.420422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818588 0.000000 3 C 2.425804 1.342336 0.000000 4 C 1.342336 2.425804 1.448477 0.000000 5 H 1.101467 3.919997 3.438944 2.133778 0.000000 6 H 3.919997 1.101467 2.133778 3.438944 5.021361 7 H 3.393569 2.138844 1.100855 2.186141 4.312741 8 H 2.138844 3.393569 2.186141 1.100855 2.496608 9 C 3.457976 3.969843 3.864034 3.602343 3.849306 10 H 3.474498 4.455575 4.469222 3.996971 3.654617 11 C 3.969843 3.457976 3.602340 3.864031 4.646568 12 H 4.455579 3.474493 3.996964 4.469219 5.216945 13 C 3.667317 4.455947 3.886693 3.437179 3.914980 14 C 4.455941 3.667323 3.437178 3.886685 5.171056 15 O 5.320619 3.971994 3.790265 4.561409 6.131958 16 O 3.971985 5.320625 4.561420 3.790269 3.908244 17 O 4.300068 4.300077 3.657263 3.657257 4.784647 18 C 1.482119 2.546800 2.896832 2.487418 2.191965 19 H 2.120202 3.294092 3.681611 3.207493 2.504743 20 H 2.121231 3.295338 3.684619 3.210636 2.508484 21 C 2.546800 1.482119 2.487418 2.896832 3.527967 22 H 3.294095 2.120202 3.207495 3.681614 4.194843 23 H 3.295335 2.121231 3.210634 3.684615 4.197888 6 7 8 9 10 6 H 0.000000 7 H 2.496608 0.000000 8 H 4.312741 2.462815 0.000000 9 C 4.646568 4.474458 4.086394 0.000000 10 H 5.216940 5.234753 4.539233 1.090252 0.000000 11 C 3.849307 4.086391 4.474453 1.348923 2.216311 12 H 3.654610 4.539223 5.234747 2.216311 2.760265 13 C 5.171065 4.228803 3.505015 1.497203 2.268301 14 C 3.914991 3.505015 4.228789 2.303802 3.379177 15 O 3.908260 3.558714 4.859507 3.504839 4.564936 16 O 6.131968 4.859527 3.558720 2.507222 2.926712 17 O 4.784662 3.656737 3.656726 2.356239 3.383021 18 C 3.527967 3.996270 3.496012 3.600927 3.432515 19 H 4.194840 4.754073 4.128883 4.668353 4.370738 20 H 4.197891 4.758574 4.133658 3.102493 2.651309 21 C 2.191965 3.496012 3.996270 3.875504 3.997859 22 H 2.504742 4.128885 4.754077 4.983498 5.032650 23 H 2.508486 4.133656 4.758570 3.559354 3.641070 11 12 13 14 15 11 C 0.000000 12 H 1.090252 0.000000 13 C 2.303802 3.379177 0.000000 14 C 1.497203 2.268301 2.272841 0.000000 15 O 2.507222 2.926712 3.403928 1.216950 0.000000 16 O 3.504839 4.564936 1.216950 3.403928 4.446311 17 O 2.356239 3.383021 1.409365 1.409365 2.241651 18 C 3.875510 3.997869 4.341984 4.723539 5.551227 19 H 4.983504 5.032663 5.385105 5.841624 6.636166 20 H 3.559368 3.641091 4.091382 4.676293 5.638939 21 C 3.600927 3.432516 4.723536 4.341989 4.904024 22 H 4.668352 4.370737 5.841621 5.385111 5.832022 23 H 3.102490 2.651309 4.676283 4.091386 4.665332 16 17 18 19 20 16 O 0.000000 17 O 2.241651 0.000000 18 C 4.904014 4.963976 0.000000 19 H 5.832012 6.051300 1.125407 0.000000 20 H 4.665321 4.924604 1.125827 1.801908 0.000000 21 C 5.551222 4.963978 1.521866 2.167553 2.168247 22 H 6.636162 6.051304 2.167553 2.254959 2.886999 23 H 5.638926 4.924603 2.168247 2.887002 2.256316 21 22 23 21 C 0.000000 22 H 1.125407 0.000000 23 H 1.125827 1.801908 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): 1.1402586 0.6560993 0.5464357 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2461920031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.908386315617E-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=2.66D-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 0.000719538 -0.000005834 0.000435108 2 6 0.000719536 0.000005833 0.000435106 3 6 0.000962977 -0.000002597 0.000616662 4 6 0.000962974 0.000002594 0.000616660 5 1 0.000061366 -0.000000453 0.000036866 6 1 0.000061366 0.000000453 0.000036867 7 1 0.000100531 0.000001178 0.000062619 8 1 0.000100530 -0.000001179 0.000062618 9 6 -0.000985591 0.000003412 -0.000662503 10 1 -0.000109911 -0.000003407 -0.000070011 11 6 -0.000985586 -0.000003410 -0.000662499 12 1 -0.000109911 0.000003407 -0.000070010 13 6 -0.000532521 -0.000003362 -0.000313231 14 6 -0.000532517 0.000003366 -0.000313222 15 8 -0.000507214 0.000004680 -0.000266846 16 8 -0.000507213 -0.000004680 -0.000266840 17 8 -0.000329837 0.000000000 -0.000117672 18 6 0.000411116 0.000003056 0.000199754 19 1 0.000032281 -0.000001089 -0.000010021 20 1 0.000012350 -0.000001070 0.000030432 21 6 0.000411109 -0.000003057 0.000199750 22 1 0.000032280 0.000001089 -0.000010022 23 1 0.000012349 0.000001070 0.000030433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985591 RMS 0.000358895 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 = 0.003094063 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.86975 # 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 1.885358 1.409279 0.638720 2 6 0 1.885368 -1.409282 0.638704 3 6 0 1.184236 -0.724241 1.555732 4 6 0 1.184230 0.724222 1.555740 5 1 0 1.896617 2.510655 0.631560 6 1 0 1.896634 -2.510658 0.631532 7 1 0 0.592514 -1.231406 2.333222 8 1 0 0.592503 1.231375 2.333235 9 6 0 -0.753345 0.674451 -1.512893 10 1 0 -0.226881 1.380147 -2.155913 11 6 0 -0.753346 -0.674449 -1.512894 12 1 0 -0.226883 -1.380144 -2.155915 13 6 0 -1.640451 1.136414 -0.398766 14 6 0 -1.640452 -1.136413 -0.398767 15 8 0 -1.971074 -2.223156 0.037823 16 8 0 -1.971071 2.223158 0.037825 17 8 0 -2.171172 0.000001 0.244017 18 6 0 2.697366 0.760935 -0.418131 19 1 0 3.756639 1.127472 -0.317430 20 1 0 2.328775 1.128172 -1.416498 21 6 0 2.697369 -0.760922 -0.418142 22 1 0 3.756643 -1.127456 -0.317451 23 1 0 2.328774 -1.128146 -1.416512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818561 0.000000 3 C 2.425776 1.342315 0.000000 4 C 1.342315 2.425776 1.448463 0.000000 5 H 1.101457 3.919960 3.438914 2.133763 0.000000 6 H 3.919960 1.101457 2.133763 3.438914 5.021313 7 H 3.393524 2.138809 1.100838 2.186113 4.312698 8 H 2.138809 3.393524 2.186113 1.100838 2.496591 9 C 3.483126 3.991757 3.889347 3.629488 3.872030 10 H 3.503195 4.477990 4.493997 4.024654 3.682023 11 C 3.991757 3.483125 3.629485 3.889344 4.665391 12 H 4.477993 3.503190 4.024647 4.493993 5.236180 13 C 3.685399 4.470829 3.906527 3.459598 3.932042 14 C 4.470824 3.685405 3.459597 3.906519 5.183968 15 O 5.331766 3.986927 3.808776 4.576795 6.141703 16 O 3.986919 5.331773 4.576807 3.808779 3.923543 17 O 4.312458 4.312467 3.674762 3.674756 4.795881 18 C 1.482107 2.546780 2.896800 2.487387 2.191933 19 H 2.120219 3.294081 3.681689 3.207594 2.504687 20 H 2.121217 3.295321 3.684502 3.210507 2.508497 21 C 2.546780 1.482107 2.487387 2.896800 3.527930 22 H 3.294084 2.120219 3.207596 3.681693 4.194779 23 H 3.295318 2.121216 3.210505 3.684498 4.197884 6 7 8 9 10 6 H 0.000000 7 H 2.496591 0.000000 8 H 4.312698 2.462782 0.000000 9 C 4.665391 4.498470 4.112684 0.000000 10 H 5.236175 5.257752 4.565739 1.090250 0.000000 11 C 3.872030 4.112681 4.498464 1.348901 2.216304 12 H 3.682016 4.565729 5.257746 2.216304 2.760291 13 C 5.183977 4.249290 3.529721 1.497212 2.268292 14 C 3.932054 3.529720 4.249276 2.303793 3.379174 15 O 3.923559 3.581118 4.875924 3.504813 4.564918 16 O 6.141714 4.875944 3.581124 2.507205 2.926663 17 O 4.795896 3.676833 3.676821 2.356236 3.383006 18 C 3.527930 3.996220 3.495966 3.621242 3.457533 19 H 4.194775 4.754151 4.128991 4.687677 4.394576 20 H 4.197888 4.758426 4.133496 3.116828 2.672378 21 C 2.191933 3.495966 3.996220 3.894381 4.019361 22 H 2.504685 4.128993 4.754156 5.001594 5.053363 23 H 2.508499 4.133494 4.758422 3.571849 3.656449 11 12 13 14 15 11 C 0.000000 12 H 1.090250 0.000000 13 C 2.303793 3.379174 0.000000 14 C 1.497212 2.268292 2.272827 0.000000 15 O 2.507205 2.926663 3.403915 1.216936 0.000000 16 O 3.504813 4.564918 1.216936 3.403915 4.446314 17 O 2.356236 3.383006 1.409351 1.409351 2.241647 18 C 3.894387 4.019371 4.354081 4.734657 5.559409 19 H 5.001601 5.053376 5.397710 5.853236 6.645269 20 H 3.571863 3.656470 4.097634 4.681761 5.642265 21 C 3.621242 3.457534 4.734653 4.354085 4.913287 22 H 4.687675 4.394574 5.853233 5.397715 5.842390 23 H 3.116824 2.672377 4.681751 4.097637 4.669350 16 17 18 19 20 16 O 0.000000 17 O 2.241647 0.000000 18 C 4.913278 4.971934 0.000000 19 H 5.842379 6.060144 1.125410 0.000000 20 H 4.669339 4.927433 1.125815 1.801873 0.000000 21 C 5.559404 4.971936 1.521857 2.167539 2.168238 22 H 6.645265 6.060148 2.167539 2.254928 2.886966 23 H 5.642252 4.927432 2.168238 2.886969 2.256319 21 22 23 21 C 0.000000 22 H 1.125410 0.000000 23 H 1.125815 1.801873 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): 1.1379374 0.6511513 0.5435296 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7151776227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.910629324603E-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 0.000681249 -0.000006001 0.000408359 2 6 0.000681252 0.000005999 0.000408361 3 6 0.000917325 -0.000002851 0.000582284 4 6 0.000917327 0.000002849 0.000582286 5 1 0.000057775 -0.000000446 0.000034333 6 1 0.000057775 0.000000446 0.000034333 7 1 0.000095876 0.000001172 0.000058946 8 1 0.000095877 -0.000001172 0.000058946 9 6 -0.000926544 0.000003245 -0.000615235 10 1 -0.000103142 -0.000003259 -0.000064675 11 6 -0.000926550 -0.000003242 -0.000615241 12 1 -0.000103142 0.000003259 -0.000064676 13 6 -0.000506251 -0.000003352 -0.000295322 14 6 -0.000506255 0.000003351 -0.000295333 15 8 -0.000490511 0.000004123 -0.000258135 16 8 -0.000490514 -0.000004120 -0.000258142 17 8 -0.000320120 0.000000001 -0.000117573 18 6 0.000391442 0.000002982 0.000188567 19 1 0.000030501 -0.000001091 -0.000009142 20 1 0.000012346 -0.000000983 0.000028819 21 6 0.000391438 -0.000002984 0.000188564 22 1 0.000030500 0.000001091 -0.000009144 23 1 0.000012344 0.000000983 0.000028819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926550 RMS 0.000339659 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 = 0.003169430 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.12858 # 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 1.894605 1.409265 0.644228 2 6 0 1.894614 -1.409269 0.644213 3 6 0 1.196669 -0.724234 1.563645 4 6 0 1.196663 0.724215 1.563652 5 1 0 1.905912 2.510631 0.637062 6 1 0 1.905929 -2.510634 0.637034 7 1 0 0.607702 -1.231392 2.343205 8 1 0 0.607692 1.231361 2.343218 9 6 0 -0.765792 0.674441 -1.521244 10 1 0 -0.242774 1.380163 -2.167039 11 6 0 -0.765793 -0.674439 -1.521245 12 1 0 -0.242776 -1.380160 -2.167041 13 6 0 -1.647366 1.136408 -0.402725 14 6 0 -1.647367 -1.136406 -0.402726 15 8 0 -1.976135 -2.223160 0.035199 16 8 0 -1.976133 2.223162 0.035201 17 8 0 -2.174576 0.000001 0.242923 18 6 0 2.702716 0.760931 -0.415594 19 1 0 3.762362 1.127451 -0.318802 20 1 0 2.330507 1.128180 -1.412598 21 6 0 2.702718 -0.760918 -0.415604 22 1 0 3.762367 -1.127435 -0.318823 23 1 0 2.330505 -1.128154 -1.412611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818535 0.000000 3 C 2.425749 1.342295 0.000000 4 C 1.342295 2.425749 1.448449 0.000000 5 H 1.101447 3.919923 3.438885 2.133749 0.000000 6 H 3.919923 1.101447 2.133749 3.438885 5.021265 7 H 3.393481 2.138776 1.100821 2.186088 4.312657 8 H 2.138776 3.393481 2.186088 1.100821 2.496573 9 C 3.508126 4.013579 3.914599 3.656542 3.894596 10 H 3.531637 4.500277 4.518681 4.052198 3.709150 11 C 4.013579 3.508126 3.656539 3.914596 4.684118 12 H 4.500281 3.531633 4.052191 4.518678 5.255293 13 C 3.703528 4.485774 3.926465 3.482103 3.949105 14 C 4.485769 3.703534 3.482103 3.926457 5.196905 15 O 5.343038 4.002001 3.827481 4.592368 6.151528 16 O 4.001993 5.343045 4.592379 3.827484 3.938927 17 O 4.324963 4.324972 3.692440 3.692434 4.807181 18 C 1.482094 2.546760 2.896770 2.487359 2.191901 19 H 2.120228 3.294060 3.681729 3.207654 2.504650 20 H 2.121215 3.295317 3.684432 3.210429 2.508497 21 C 2.546760 1.482094 2.487359 2.896770 3.527894 22 H 3.294063 2.120228 3.207657 3.681733 4.194719 23 H 3.295314 2.121215 3.210426 3.684429 4.197880 6 7 8 9 10 6 H 0.000000 7 H 2.496573 0.000000 8 H 4.312657 2.462753 0.000000 9 C 4.684119 4.522461 4.138923 0.000000 10 H 5.255288 5.280704 4.592151 1.090248 0.000000 11 C 3.894596 4.138920 4.522456 1.348880 2.216300 12 H 3.709143 4.592141 5.280698 2.216300 2.760323 13 C 5.196914 4.269887 3.554504 1.497221 2.268281 14 C 3.949116 3.554504 4.269873 2.303784 3.379171 15 O 3.938943 3.603708 4.892527 3.504788 4.564901 16 O 6.151539 4.892548 3.603714 2.507186 2.926609 17 O 4.807196 3.697104 3.697093 2.356232 3.382990 18 C 3.527894 3.996174 3.495922 3.641496 3.482373 19 H 4.194715 4.754189 4.129055 4.706938 4.418253 20 H 4.197883 4.758329 4.133387 3.131253 2.693409 21 C 2.191901 3.495922 3.996174 3.913216 4.040752 22 H 2.504648 4.129057 4.754193 5.019641 5.073963 23 H 2.508498 4.133385 4.758324 3.584440 3.671864 11 12 13 14 15 11 C 0.000000 12 H 1.090248 0.000000 13 C 2.303784 3.379171 0.000000 14 C 1.497221 2.268281 2.272813 0.000000 15 O 2.507186 2.926609 3.403904 1.216923 0.000000 16 O 3.504788 4.564901 1.216923 3.403904 4.446321 17 O 2.356232 3.382990 1.409338 1.409338 2.241645 18 C 3.913222 4.040762 4.366275 4.745869 5.567734 19 H 5.019648 5.073976 5.410386 5.864918 6.654492 20 H 3.584454 3.671885 4.104068 4.687394 5.645773 21 C 3.641495 3.482374 4.745865 4.366280 4.922707 22 H 4.706937 4.418251 5.864915 5.410392 5.852892 23 H 3.131249 2.693408 4.687384 4.104072 4.673579 16 17 18 19 20 16 O 0.000000 17 O 2.241645 0.000000 18 C 4.922698 4.980023 0.000000 19 H 5.852882 6.069095 1.125414 0.000000 20 H 4.673569 4.930447 1.125801 1.801832 0.000000 21 C 5.567728 4.980025 1.521849 2.167522 2.168231 22 H 6.654488 6.069098 2.167522 2.254887 2.886930 23 H 5.645760 4.930445 2.168231 2.886934 2.256334 21 22 23 21 C 0.000000 22 H 1.125414 0.000000 23 H 1.125801 1.801832 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): 1.1356841 0.6462310 0.5406083 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1868929142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.912748746080E-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 0.000644756 -0.000006089 0.000382689 2 6 0.000644753 0.000006088 0.000382687 3 6 0.000871653 -0.000003043 0.000547798 4 6 0.000871648 0.000003041 0.000547795 5 1 0.000054416 -0.000000439 0.000031960 6 1 0.000054416 0.000000439 0.000031960 7 1 0.000091142 0.000001158 0.000055258 8 1 0.000091140 -0.000001158 0.000055257 9 6 -0.000870160 0.000003080 -0.000570456 10 1 -0.000096672 -0.000003116 -0.000059646 11 6 -0.000870151 -0.000003078 -0.000570449 12 1 -0.000096671 0.000003116 -0.000059645 13 6 -0.000480986 -0.000003312 -0.000277944 14 6 -0.000480984 0.000003317 -0.000277931 15 8 -0.000473582 0.000003660 -0.000248546 16 8 -0.000473582 -0.000003661 -0.000248538 17 8 -0.000310919 0.000000000 -0.000116921 18 6 0.000373567 0.000002901 0.000178295 19 1 0.000028900 -0.000001082 -0.000008231 20 1 0.000012429 -0.000000905 0.000027273 21 6 0.000373560 -0.000002903 0.000178291 22 1 0.000028899 0.000001082 -0.000008232 23 1 0.000012428 0.000000905 0.000027273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871653 RMS 0.000321045 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 = 0.003244401 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.38741 # 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 1.903879 1.409252 0.649690 2 6 0 1.903889 -1.409255 0.649674 3 6 0 1.209168 -0.724227 1.571525 4 6 0 1.209163 0.724208 1.571533 5 1 0 1.915193 2.510607 0.642486 6 1 0 1.915210 -2.510611 0.642458 7 1 0 0.622955 -1.231380 2.353139 8 1 0 0.622945 1.231349 2.353151 9 6 0 -0.778172 0.674432 -1.529447 10 1 0 -0.258543 1.380182 -2.177938 11 6 0 -0.778172 -0.674430 -1.529448 12 1 0 -0.258544 -1.380179 -2.177939 13 6 0 -1.654326 1.136401 -0.406669 14 6 0 -1.654327 -1.136399 -0.406670 15 8 0 -1.981308 -2.223165 0.032527 16 8 0 -1.981306 2.223167 0.032530 17 8 0 -2.178079 0.000001 0.241770 18 6 0 2.708133 0.760927 -0.413052 19 1 0 3.768136 1.127426 -0.320102 20 1 0 2.332383 1.128193 -1.408703 21 6 0 2.708135 -0.760913 -0.413062 22 1 0 3.768140 -1.127410 -0.320123 23 1 0 2.332382 -1.128167 -1.408716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818507 0.000000 3 C 2.425724 1.342277 0.000000 4 C 1.342277 2.425724 1.448435 0.000000 5 H 1.101437 3.919886 3.438857 2.133736 0.000000 6 H 3.919886 1.101437 2.133736 3.438857 5.021218 7 H 3.393441 2.138743 1.100805 2.186064 4.312619 8 H 2.138743 3.393441 2.186064 1.100805 2.496555 9 C 3.532987 4.035316 3.939771 3.683484 3.917020 10 H 3.559831 4.522440 4.543257 4.079582 3.736011 11 C 4.035316 3.532987 3.683482 3.939768 4.702762 12 H 4.522443 3.559826 4.079575 4.543253 5.274291 13 C 3.721716 4.500791 3.946490 3.504676 3.966186 14 C 4.500785 3.721722 3.504675 3.946482 5.209881 15 O 5.354440 4.017222 3.846358 4.608108 6.161442 16 O 4.017214 5.354447 4.608119 3.846362 3.954411 17 O 4.337600 4.337609 3.710283 3.710277 4.818567 18 C 1.482083 2.546740 2.896743 2.487334 2.191870 19 H 2.120230 3.294031 3.681737 3.207680 2.504629 20 H 2.121224 3.295325 3.684403 3.210394 2.508484 21 C 2.546741 1.482083 2.487335 2.896743 3.527859 22 H 3.294034 2.120230 3.207682 3.681741 4.194663 23 H 3.295322 2.121223 3.210391 3.684399 4.197875 6 7 8 9 10 6 H 0.000000 7 H 2.496555 0.000000 8 H 4.312619 2.462728 0.000000 9 C 4.702763 4.546400 4.165076 0.000000 10 H 5.274287 5.303579 4.618435 1.090246 0.000000 11 C 3.917020 4.165073 4.546394 1.348861 2.216299 12 H 3.736004 4.618425 5.303573 2.216299 2.760361 13 C 5.209890 4.290563 3.579327 1.497228 2.268266 14 C 3.966198 3.579327 4.290549 2.303776 3.379169 15 O 3.954427 3.626440 4.909287 3.504764 4.564886 16 O 6.161453 4.909307 3.626446 2.507167 2.926551 17 O 4.818583 3.717522 3.717510 2.356228 3.382973 18 C 3.527859 3.996131 3.495881 3.661712 3.507059 19 H 4.194659 4.754192 4.129081 4.726165 4.441799 20 H 4.197879 4.758275 4.133324 3.145795 2.714428 21 C 2.191870 3.495881 3.996131 3.932031 4.062050 22 H 2.504627 4.129083 4.754197 5.037663 5.094474 23 H 2.508485 4.133322 4.758270 3.597149 3.687330 11 12 13 14 15 11 C 0.000000 12 H 1.090246 0.000000 13 C 2.303776 3.379169 0.000000 14 C 1.497228 2.268266 2.272800 0.000000 15 O 2.507167 2.926551 3.403894 1.216911 0.000000 16 O 3.504764 4.564886 1.216911 3.403894 4.446332 17 O 2.356228 3.382973 1.409325 1.409325 2.241644 18 C 3.932037 4.062060 4.378592 4.757199 5.576217 19 H 5.037670 5.094487 5.423160 5.876691 6.663851 20 H 3.597163 3.687351 4.110716 4.693219 5.649485 21 C 3.661712 3.507059 4.757195 4.378596 4.932302 22 H 4.726163 4.441797 5.876688 5.423165 5.863548 23 H 3.145791 2.714426 4.693208 4.110719 4.678047 16 17 18 19 20 16 O 0.000000 17 O 2.241644 0.000000 18 C 4.932294 4.988273 0.000000 19 H 5.863538 6.078179 1.125419 0.000000 20 H 4.678037 4.933674 1.125785 1.801787 0.000000 21 C 5.576212 4.988274 1.521840 2.167503 2.168228 22 H 6.663847 6.078182 2.167503 2.254836 2.886893 23 H 5.649471 4.933672 2.168228 2.886896 2.256360 21 22 23 21 C 0.000000 22 H 1.125419 0.000000 23 H 1.125785 1.801787 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): 1.1335012 0.6413370 0.5376705 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6612083336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.914748826781E-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=3.25D-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 0.000609963 -0.000006101 0.000358072 2 6 0.000609966 0.000006099 0.000358074 3 6 0.000826205 -0.000003175 0.000513480 4 6 0.000826206 0.000003173 0.000513481 5 1 0.000051266 -0.000000430 0.000029734 6 1 0.000051266 0.000000430 0.000029734 7 1 0.000086358 0.000001137 0.000051588 8 1 0.000086359 -0.000001137 0.000051589 9 6 -0.000816444 0.000002921 -0.000528132 10 1 -0.000090507 -0.000002979 -0.000054917 11 6 -0.000816452 -0.000002918 -0.000528140 12 1 -0.000090508 0.000002979 -0.000054918 13 6 -0.000456715 -0.000003254 -0.000261085 14 6 -0.000456716 0.000003251 -0.000261099 15 8 -0.000456483 0.000003281 -0.000238234 16 8 -0.000456485 -0.000003278 -0.000238243 17 8 -0.000302125 0.000000001 -0.000115734 18 6 0.000357363 0.000002806 0.000168881 19 1 0.000027471 -0.000001063 -0.000007287 20 1 0.000012595 -0.000000834 0.000025783 21 6 0.000357357 -0.000002808 0.000168877 22 1 0.000027469 0.000001063 -0.000007289 23 1 0.000012593 0.000000834 0.000025784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826206 RMS 0.000303080 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 = 0.003316227 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.64625 # 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 1.913190 1.409238 0.655104 2 6 0 1.913199 -1.409242 0.655088 3 6 0 1.221720 -0.724220 1.579354 4 6 0 1.221714 0.724202 1.579361 5 1 0 1.924473 2.510585 0.647835 6 1 0 1.924491 -2.510588 0.647808 7 1 0 0.638245 -1.231369 2.362994 8 1 0 0.638235 1.231338 2.363007 9 6 0 -0.790489 0.674423 -1.537503 10 1 0 -0.274189 1.380203 -2.188612 11 6 0 -0.790490 -0.674421 -1.537503 12 1 0 -0.274191 -1.380200 -2.188613 13 6 0 -1.661336 1.136395 -0.410595 14 6 0 -1.661337 -1.136393 -0.410597 15 8 0 -1.986594 -2.223172 0.029816 16 8 0 -1.986592 2.223173 0.029818 17 8 0 -2.181689 0.000001 0.240559 18 6 0 2.713638 0.760923 -0.410497 19 1 0 3.773979 1.127397 -0.321311 20 1 0 2.334433 1.128211 -1.404809 21 6 0 2.713640 -0.760909 -0.410508 22 1 0 3.773983 -1.127381 -0.321332 23 1 0 2.334431 -1.128185 -1.404823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818480 0.000000 3 C 2.425699 1.342261 0.000000 4 C 1.342261 2.425699 1.448422 0.000000 5 H 1.101428 3.919849 3.438830 2.133723 0.000000 6 H 3.919849 1.101428 2.133723 3.438830 5.021172 7 H 3.393403 2.138712 1.100789 2.186041 4.312583 8 H 2.138712 3.393403 2.186041 1.100789 2.496537 9 C 3.557718 4.056975 3.964843 3.710294 3.939316 10 H 3.587783 4.544480 4.567702 4.106785 3.762620 11 C 4.056975 3.557717 3.710292 3.964840 4.721333 12 H 4.544483 3.587779 4.106779 4.567699 5.293181 13 C 3.739972 4.515888 3.966585 3.527295 3.983302 14 C 4.515883 3.739978 3.527294 3.966577 5.222907 15 O 5.365976 4.032596 3.865385 4.623997 6.171454 16 O 4.032588 5.365983 4.624008 3.865388 3.970010 17 O 4.350383 4.350392 3.728279 3.728272 4.830060 18 C 1.482072 2.546721 2.896718 2.487312 2.191840 19 H 2.120226 3.293994 3.681717 3.207675 2.504621 20 H 2.121242 3.295343 3.684408 3.210396 2.508460 21 C 2.546721 1.482072 2.487312 2.896718 3.527824 22 H 3.293998 2.120227 3.207678 3.681722 4.194612 23 H 3.295339 2.121241 3.210393 3.684404 4.197870 6 7 8 9 10 6 H 0.000000 7 H 2.496537 0.000000 8 H 4.312583 2.462707 0.000000 9 C 4.721334 4.570252 4.191107 0.000000 10 H 5.293177 5.326346 4.644557 1.090244 0.000000 11 C 3.939316 4.191105 4.570246 1.348844 2.216300 12 H 3.762614 4.644548 5.326340 2.216300 2.760403 13 C 5.222916 4.311285 3.604151 1.497235 2.268250 14 C 3.983314 3.604151 4.311271 2.303769 3.379167 15 O 3.970026 3.649270 4.926169 3.504741 4.564872 16 O 6.171464 4.926189 3.649277 2.507146 2.926491 17 O 4.830075 3.738052 3.738041 2.356223 3.382955 18 C 3.527824 3.996090 3.495842 3.681919 3.531616 19 H 4.194608 4.754167 4.129075 4.745385 4.465243 20 H 4.197874 4.758258 4.133299 3.160485 2.735463 21 C 2.191840 3.495842 3.996090 3.950850 4.083276 22 H 2.504619 4.129077 4.754172 5.055687 5.114921 23 H 2.508462 4.133297 4.758253 3.610004 3.702868 11 12 13 14 15 11 C 0.000000 12 H 1.090244 0.000000 13 C 2.303769 3.379167 0.000000 14 C 1.497235 2.268250 2.272788 0.000000 15 O 2.507146 2.926491 3.403887 1.216899 0.000000 16 O 3.504741 4.564872 1.216899 3.403887 4.446345 17 O 2.356223 3.382955 1.409313 1.409313 2.241645 18 C 3.950856 4.083286 4.391056 4.768670 5.584879 19 H 5.055695 5.114933 5.436056 5.888581 6.673365 20 H 3.610018 3.702890 4.117608 4.699263 5.653423 21 C 3.681919 3.531616 4.768666 4.391060 4.942094 22 H 4.745383 4.465240 5.888577 5.436061 5.874377 23 H 3.160480 2.735462 4.699252 4.117611 4.682782 16 17 18 19 20 16 O 0.000000 17 O 2.241645 0.000000 18 C 4.942085 4.996709 0.000000 19 H 5.874368 6.087422 1.125425 0.000000 20 H 4.682772 4.937151 1.125768 1.801739 0.000000 21 C 5.584874 4.996711 1.521832 2.167482 2.168227 22 H 6.673361 6.087426 2.167481 2.254778 2.886853 23 H 5.653409 4.937148 2.168227 2.886857 2.256396 21 22 23 21 C 0.000000 22 H 1.125425 0.000000 23 H 1.125768 1.801739 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): 1.1313911 0.6364678 0.5347153 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1379929999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.916633983446E-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=3.30D-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 0.000576814 -0.000006040 0.000334505 2 6 0.000576812 0.000006039 0.000334504 3 6 0.000781223 -0.000003253 0.000479586 4 6 0.000781220 0.000003252 0.000479583 5 1 0.000048308 -0.000000419 0.000027641 6 1 0.000048308 0.000000419 0.000027641 7 1 0.000081563 0.000001107 0.000047971 8 1 0.000081561 -0.000001107 0.000047970 9 6 -0.000765450 0.000002768 -0.000488274 10 1 -0.000084655 -0.000002848 -0.000050488 11 6 -0.000765439 -0.000002767 -0.000488265 12 1 -0.000084654 0.000002849 -0.000050486 13 6 -0.000433439 -0.000003166 -0.000244837 14 6 -0.000433437 0.000003173 -0.000244822 15 8 -0.000439295 0.000002969 -0.000227400 16 8 -0.000439294 -0.000002971 -0.000227390 17 8 -0.000293645 -0.000000001 -0.000114028 18 6 0.000342713 0.000002697 0.000160266 19 1 0.000026206 -0.000001035 -0.000006314 20 1 0.000012835 -0.000000767 0.000024345 21 6 0.000342706 -0.000002699 0.000160262 22 1 0.000026205 0.000001034 -0.000006315 23 1 0.000012834 0.000000768 0.000024345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781223 RMS 0.000285790 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 = 0.003382768 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.90508 # 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 1.922542 1.409225 0.660468 2 6 0 1.922551 -1.409228 0.660452 3 6 0 1.234307 -0.724214 1.587112 4 6 0 1.234302 0.724196 1.587120 5 1 0 1.933765 2.510562 0.653113 6 1 0 1.933783 -2.510566 0.653086 7 1 0 0.653541 -1.231360 2.372743 8 1 0 0.653531 1.231329 2.372755 9 6 0 -0.802749 0.674415 -1.545412 10 1 0 -0.289720 1.380225 -2.199064 11 6 0 -0.802750 -0.674413 -1.545412 12 1 0 -0.289721 -1.380223 -2.199065 13 6 0 -1.668401 1.136390 -0.414502 14 6 0 -1.668402 -1.136388 -0.414503 15 8 0 -1.991992 -2.223179 0.027072 16 8 0 -1.991990 2.223181 0.027074 17 8 0 -2.185415 0.000001 0.239292 18 6 0 2.719253 0.760919 -0.407922 19 1 0 3.779914 1.127365 -0.322409 20 1 0 2.336689 1.128233 -1.400915 21 6 0 2.719255 -0.760905 -0.407932 22 1 0 3.779918 -1.127349 -0.322431 23 1 0 2.336686 -1.128207 -1.400929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818453 0.000000 3 C 2.425675 1.342245 0.000000 4 C 1.342245 2.425675 1.448410 0.000000 5 H 1.101419 3.919814 3.438804 2.133711 0.000000 6 H 3.919814 1.101419 2.133711 3.438804 5.021128 7 H 3.393366 2.138682 1.100773 2.186020 4.312549 8 H 2.138682 3.393366 2.186020 1.100773 2.496518 9 C 3.582326 4.078562 3.989796 3.736952 3.961497 10 H 3.615503 4.566402 4.591999 4.133788 3.788992 11 C 4.078562 3.582326 3.736949 3.989792 4.739841 12 H 4.566405 3.615498 4.133781 4.591995 5.311969 13 C 3.758306 4.531074 3.986730 3.549940 4.000469 14 C 4.531068 3.758312 3.549939 3.986722 5.235996 15 O 5.377650 4.048127 3.884537 4.640015 6.181570 16 O 4.048119 5.377657 4.640027 3.884541 3.985733 17 O 4.363326 4.363335 3.746413 3.746407 4.841674 18 C 1.482061 2.546703 2.896695 2.487291 2.191811 19 H 2.120218 3.293952 3.681675 3.207645 2.504625 20 H 2.121267 3.295368 3.684441 3.210429 2.508428 21 C 2.546703 1.482061 2.487291 2.896695 3.527791 22 H 3.293955 2.120218 3.207648 3.681679 4.194564 23 H 3.295365 2.121266 3.210426 3.684437 4.197865 6 7 8 9 10 6 H 0.000000 7 H 2.496518 0.000000 8 H 4.312549 2.462689 0.000000 9 C 4.739842 4.593985 4.216981 0.000000 10 H 5.311965 5.348975 4.670483 1.090242 0.000000 11 C 3.961497 4.216979 4.593978 1.348829 2.216303 12 H 3.788985 4.670474 5.348968 2.216303 2.760448 13 C 5.236005 4.332018 3.628936 1.497241 2.268232 14 C 4.000480 3.628936 4.332004 2.303761 3.379166 15 O 3.985749 3.672155 4.943141 3.504719 4.564858 16 O 6.181580 4.943162 3.672161 2.507126 2.926429 17 O 4.841690 3.758661 3.758650 2.356218 3.382936 18 C 3.527791 3.996052 3.495805 3.702143 3.556072 19 H 4.194559 4.754117 4.129042 4.764630 4.488618 20 H 4.197869 4.758272 4.133307 3.175358 2.756549 21 C 2.191811 3.495805 3.996052 3.969700 4.104451 22 H 2.504623 4.129044 4.754122 5.073744 5.135332 23 H 2.508430 4.133305 4.758267 3.623034 3.718502 11 12 13 14 15 11 C 0.000000 12 H 1.090242 0.000000 13 C 2.303761 3.379166 0.000000 14 C 1.497241 2.268232 2.272777 0.000000 15 O 2.507126 2.926429 3.403880 1.216887 0.000000 16 O 3.504719 4.564858 1.216887 3.403880 4.446360 17 O 2.356218 3.382936 1.409301 1.409301 2.241646 18 C 3.969706 4.104462 4.403694 4.780306 5.593736 19 H 5.073751 5.135344 5.449100 5.900610 6.683052 20 H 3.623049 3.718524 4.124781 4.705556 5.657613 21 C 3.702142 3.556072 4.780302 4.403698 4.952103 22 H 4.764628 4.488615 5.900607 5.449105 5.885401 23 H 3.175353 2.756547 4.705545 4.124783 4.687815 16 17 18 19 20 16 O 0.000000 17 O 2.241646 0.000000 18 C 4.952094 5.005362 0.000000 19 H 5.885391 6.096852 1.125432 0.000000 20 H 4.687805 4.940911 1.125749 1.801687 0.000000 21 C 5.593731 5.005363 1.521824 2.167458 2.168228 22 H 6.683047 6.096855 2.167458 2.254714 2.886813 23 H 5.657599 4.940908 2.168229 2.886817 2.256439 21 22 23 21 C 0.000000 22 H 1.125432 0.000000 23 H 1.125749 1.801687 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): 1.1293559 0.6316219 0.5317419 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6171178400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.918408782196E-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 0.000545241 -0.000005909 0.000311964 2 6 0.000545244 0.000005908 0.000311967 3 6 0.000736908 -0.000003269 0.000446330 4 6 0.000736907 0.000003267 0.000446330 5 1 0.000045526 -0.000000404 0.000025673 6 1 0.000045527 0.000000404 0.000025674 7 1 0.000076779 0.000001067 0.000044429 8 1 0.000076779 -0.000001067 0.000044430 9 6 -0.000717142 0.000002626 -0.000450815 10 1 -0.000079115 -0.000002724 -0.000046347 11 6 -0.000717151 -0.000002623 -0.000450823 12 1 -0.000079115 0.000002724 -0.000046348 13 6 -0.000411143 -0.000003070 -0.000229171 14 6 -0.000411144 0.000003066 -0.000229184 15 8 -0.000422094 0.000002723 -0.000216165 16 8 -0.000422097 -0.000002719 -0.000216174 17 8 -0.000285397 0.000000002 -0.000111831 18 6 0.000329507 0.000002571 0.000152401 19 1 0.000025100 -0.000000996 -0.000005317 20 1 0.000013140 -0.000000704 0.000022950 21 6 0.000329499 -0.000002573 0.000152396 22 1 0.000025099 0.000000996 -0.000005320 23 1 0.000013138 0.000000704 0.000022951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736908 RMS 0.000269195 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 = 0.003439286 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.16391 # 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 1.931942 1.409212 0.665779 2 6 0 1.931952 -1.409215 0.665763 3 6 0 1.246915 -0.724208 1.594781 4 6 0 1.246909 0.724190 1.594789 5 1 0 1.943079 2.510540 0.658322 6 1 0 1.943097 -2.510544 0.658294 7 1 0 0.668813 -1.231352 2.382354 8 1 0 0.668802 1.231321 2.382366 9 6 0 -0.814958 0.674408 -1.553175 10 1 0 -0.305138 1.380249 -2.209297 11 6 0 -0.814959 -0.674406 -1.553176 12 1 0 -0.305140 -1.380247 -2.209298 13 6 0 -1.675525 1.136384 -0.418385 14 6 0 -1.675526 -1.136382 -0.418386 15 8 0 -1.997503 -2.223187 0.024304 16 8 0 -1.997501 2.223189 0.024306 17 8 0 -2.189263 0.000001 0.237971 18 6 0 2.725000 0.760915 -0.405316 19 1 0 3.785962 1.127330 -0.323374 20 1 0 2.339184 1.128258 -1.397017 21 6 0 2.725002 -0.760902 -0.405327 22 1 0 3.785966 -1.127314 -0.323396 23 1 0 2.339181 -1.128232 -1.397030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818427 0.000000 3 C 2.425652 1.342231 0.000000 4 C 1.342231 2.425652 1.448398 0.000000 5 H 1.101410 3.919779 3.438779 2.133699 0.000000 6 H 3.919779 1.101410 2.133699 3.438779 5.021084 7 H 3.393332 2.138654 1.100758 2.186000 4.312517 8 H 2.138654 3.393332 2.186000 1.100758 2.496500 9 C 3.606821 4.100084 4.014608 3.763436 3.983575 10 H 3.642997 4.588208 4.616126 4.160569 3.815138 11 C 4.100084 3.606820 3.763434 4.014605 4.758296 12 H 4.588211 3.642993 4.160563 4.616123 5.330662 13 C 3.776727 4.546355 4.006906 3.572589 4.017698 14 C 4.546349 3.776733 3.572589 4.006898 5.249157 15 O 5.389466 4.063820 3.903791 4.656143 6.191796 16 O 4.063812 5.389473 4.656154 3.903794 4.001589 17 O 4.376440 4.376449 3.764669 3.764662 4.853427 18 C 1.482051 2.546685 2.896674 2.487272 2.191783 19 H 2.120205 3.293905 3.681613 3.207594 2.504638 20 H 2.121298 3.295401 3.684499 3.210488 2.508389 21 C 2.546685 1.482051 2.487272 2.896674 3.527759 22 H 3.293908 2.120205 3.207597 3.681617 4.194519 23 H 3.295397 2.121298 3.210485 3.684495 4.197860 6 7 8 9 10 6 H 0.000000 7 H 2.496500 0.000000 8 H 4.312517 2.462673 0.000000 9 C 4.758297 4.617563 4.242662 0.000000 10 H 5.330658 5.371434 4.696180 1.090240 0.000000 11 C 3.983576 4.242660 4.617557 1.348814 2.216308 12 H 3.815131 4.696171 5.371427 2.216308 2.760496 13 C 5.249166 4.352727 3.653641 1.497246 2.268214 14 C 4.017710 3.653641 4.352713 2.303755 3.379165 15 O 4.001606 3.695048 4.960168 3.504698 4.564846 16 O 6.191807 4.960188 3.695054 2.507105 2.926366 17 O 4.853442 3.779313 3.779301 2.356214 3.382917 18 C 3.527759 3.996016 3.495770 3.722415 3.580456 19 H 4.194514 4.754047 4.128986 4.783933 4.511960 20 H 4.197865 4.758313 4.133343 3.190451 2.777722 21 C 2.191783 3.495770 3.996016 3.988608 4.125602 22 H 2.504636 4.128988 4.754052 5.091862 5.155738 23 H 2.508391 4.133341 4.758307 3.636274 3.734258 11 12 13 14 15 11 C 0.000000 12 H 1.090240 0.000000 13 C 2.303755 3.379165 0.000000 14 C 1.497246 2.268214 2.272767 0.000000 15 O 2.507105 2.926366 3.403875 1.216876 0.000000 16 O 3.504698 4.564846 1.216876 3.403875 4.446375 17 O 2.356214 3.382917 1.409290 1.409290 2.241649 18 C 3.988614 4.125612 4.416534 4.792133 5.602810 19 H 5.091870 5.155751 5.462321 5.912806 6.692930 20 H 3.636289 3.734280 4.132272 4.712134 5.662083 21 C 3.722414 3.580456 4.792129 4.416538 4.962350 22 H 4.783931 4.511956 5.912802 5.462325 5.896638 23 H 3.190445 2.777719 4.712122 4.132273 4.693180 16 17 18 19 20 16 O 0.000000 17 O 2.241649 0.000000 18 C 4.962342 5.014259 0.000000 19 H 5.896629 6.106496 1.125440 0.000000 20 H 4.693172 4.944995 1.125729 1.801632 0.000000 21 C 5.602804 5.014260 1.521817 2.167434 2.168232 22 H 6.692925 6.106499 2.167434 2.254644 2.886771 23 H 5.662069 4.944991 2.168232 2.886776 2.256490 21 22 23 21 C 0.000000 22 H 1.125440 0.000000 23 H 1.125729 1.801632 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): 1.1273978 0.6267981 0.5287495 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0984588016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.920077915299E-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 0.000515206 -0.000005708 0.000290453 2 6 0.000515206 0.000005706 0.000290452 3 6 0.000693451 -0.000003235 0.000413899 4 6 0.000693447 0.000003234 0.000413895 5 1 0.000042910 -0.000000388 0.000023822 6 1 0.000042910 0.000000388 0.000023821 7 1 0.000072036 0.000001020 0.000040991 8 1 0.000072035 -0.000001020 0.000040990 9 6 -0.000671555 0.000002493 -0.000415741 10 1 -0.000073888 -0.000002605 -0.000042491 11 6 -0.000671545 -0.000002492 -0.000415733 12 1 -0.000073887 0.000002605 -0.000042490 13 6 -0.000389814 -0.000003002 -0.000214163 14 6 -0.000389812 0.000003008 -0.000214151 15 8 -0.000404974 0.000002493 -0.000204705 16 8 -0.000404974 -0.000002496 -0.000204697 17 8 -0.000277304 -0.000000001 -0.000109180 18 6 0.000317635 0.000002430 0.000145225 19 1 0.000024144 -0.000000951 -0.000004302 20 1 0.000013501 -0.000000641 0.000021595 21 6 0.000317627 -0.000002432 0.000145220 22 1 0.000024142 0.000000950 -0.000004304 23 1 0.000013499 0.000000642 0.000021596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693451 RMS 0.000253313 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 = 0.003483676 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.42274 # 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 1.941397 1.409198 0.671034 2 6 0 1.941406 -1.409202 0.671019 3 6 0 1.259525 -0.724202 1.602342 4 6 0 1.259520 0.724184 1.602349 5 1 0 1.952426 2.510519 0.663460 6 1 0 1.952444 -2.510523 0.663433 7 1 0 0.684027 -1.231345 2.391799 8 1 0 0.684016 1.231314 2.391811 9 6 0 -0.827123 0.674402 -1.560795 10 1 0 -0.320453 1.380275 -2.219315 11 6 0 -0.827123 -0.674399 -1.560796 12 1 0 -0.320454 -1.380272 -2.219316 13 6 0 -1.682713 1.136380 -0.422243 14 6 0 -1.682714 -1.136378 -0.422244 15 8 0 -2.003126 -2.223195 0.021519 16 8 0 -2.003124 2.223197 0.021521 17 8 0 -2.193239 0.000001 0.236600 18 6 0 2.730905 0.760911 -0.402673 19 1 0 3.792147 1.127293 -0.324180 20 1 0 2.341955 1.128287 -1.393112 21 6 0 2.730906 -0.760898 -0.402684 22 1 0 3.792150 -1.127278 -0.324202 23 1 0 2.341952 -1.128260 -1.393126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818401 0.000000 3 C 2.425630 1.342218 0.000000 4 C 1.342218 2.425630 1.448386 0.000000 5 H 1.101402 3.919744 3.438755 2.133688 0.000000 6 H 3.919744 1.101402 2.133688 3.438755 5.021042 7 H 3.393300 2.138626 1.100743 2.185982 4.312487 8 H 2.138626 3.393300 2.185982 1.100743 2.496483 9 C 3.631210 4.121547 4.039260 3.789728 4.005562 10 H 3.670275 4.609904 4.640066 4.187109 3.841071 11 C 4.121547 3.631210 3.789725 4.039257 4.776705 12 H 4.609907 3.670270 4.187103 4.640062 5.349266 13 C 3.795241 4.561737 4.027092 3.595220 4.035003 14 C 4.561731 3.795247 3.595220 4.027084 5.262400 15 O 5.401427 4.079677 3.923120 4.672357 6.202139 16 O 4.079669 5.401434 4.672369 3.923124 4.017588 17 O 4.389736 4.389745 3.783028 3.783021 4.865331 18 C 1.482041 2.546667 2.896654 2.487255 2.191757 19 H 2.120188 3.293853 3.681534 3.207524 2.504660 20 H 2.121334 3.295440 3.684578 3.210569 2.508344 21 C 2.546667 1.482041 2.487255 2.896654 3.527728 22 H 3.293857 2.120189 3.207527 3.681539 4.194476 23 H 3.295436 2.121334 3.210566 3.684573 4.197856 6 7 8 9 10 6 H 0.000000 7 H 2.496483 0.000000 8 H 4.312487 2.462659 0.000000 9 C 4.776706 4.640952 4.268112 0.000000 10 H 5.349262 5.393691 4.721613 1.090238 0.000000 11 C 4.005563 4.268110 4.640946 1.348801 2.216314 12 H 3.841064 4.721604 5.393684 2.216314 2.760547 13 C 5.262409 4.373375 3.678222 1.497251 2.268194 14 C 4.035014 3.678222 4.373360 2.303748 3.379165 15 O 4.017604 3.717900 4.977213 3.504678 4.564835 16 O 6.202150 4.977233 3.717906 2.507084 2.926303 17 O 4.865347 3.799967 3.799955 2.356209 3.382898 18 C 3.527728 3.995981 3.495736 3.742765 3.604800 19 H 4.194471 4.753959 4.128911 4.803330 4.535308 20 H 4.197860 4.758376 4.133403 3.205804 2.799022 21 C 2.191757 3.495736 3.995981 4.007602 4.146753 22 H 2.504658 4.128913 4.753965 5.110077 5.176174 23 H 2.508346 4.133400 4.758370 3.649758 3.750164 11 12 13 14 15 11 C 0.000000 12 H 1.090238 0.000000 13 C 2.303748 3.379165 0.000000 14 C 1.497251 2.268194 2.272757 0.000000 15 O 2.507084 2.926303 3.403870 1.216865 0.000000 16 O 3.504678 4.564835 1.216865 3.403870 4.446392 17 O 2.356209 3.382898 1.409279 1.409279 2.241652 18 C 4.007609 4.146764 4.429602 4.804177 5.612119 19 H 5.110085 5.176187 5.475746 5.925194 6.703019 20 H 3.649774 3.750187 4.140121 4.719030 5.666863 21 C 3.742764 3.604799 4.804173 4.429606 4.972859 22 H 4.803327 4.535303 5.925190 5.475750 5.908112 23 H 3.205798 2.799019 4.719018 4.140122 4.698915 16 17 18 19 20 16 O 0.000000 17 O 2.241652 0.000000 18 C 4.972851 5.023429 0.000000 19 H 5.908103 6.116380 1.125448 0.000000 20 H 4.698907 4.949442 1.125707 1.801576 0.000000 21 C 5.612113 5.023431 1.521809 2.167408 2.168237 22 H 6.703015 6.116383 2.167408 2.254570 2.886729 23 H 5.666848 4.949438 2.168237 2.886734 2.256547 21 22 23 21 C 0.000000 22 H 1.125448 0.000000 23 H 1.125707 1.801576 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): 1.1255187 0.6219953 0.5257374 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5819005961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.921646172626E-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 0.000486654 -0.000005443 0.000269956 2 6 0.000486657 0.000005442 0.000269959 3 6 0.000651009 -0.000003142 0.000382441 4 6 0.000651008 0.000003141 0.000382440 5 1 0.000040447 -0.000000366 0.000022079 6 1 0.000040448 0.000000366 0.000022079 7 1 0.000067354 0.000000962 0.000037670 8 1 0.000067354 -0.000000962 0.000037670 9 6 -0.000628607 0.000002366 -0.000382963 10 1 -0.000068973 -0.000002492 -0.000038906 11 6 -0.000628615 -0.000002363 -0.000382971 12 1 -0.000068974 0.000002492 -0.000038907 13 6 -0.000369462 -0.000002880 -0.000199776 14 6 -0.000369462 0.000002876 -0.000199788 15 8 -0.000387993 0.000002338 -0.000193132 16 8 -0.000387995 -0.000002335 -0.000193140 17 8 -0.000269305 0.000000001 -0.000106085 18 6 0.000306991 0.000002268 0.000138690 19 1 0.000023333 -0.000000896 -0.000003274 20 1 0.000013909 -0.000000579 0.000020274 21 6 0.000306982 -0.000002270 0.000138684 22 1 0.000023331 0.000000895 -0.000003277 23 1 0.000013907 0.000000579 0.000020275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651009 RMS 0.000238157 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 = 0.003511018 at pt 95 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.68158 # 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 1.950910 1.409186 0.676230 2 6 0 1.950919 -1.409189 0.676215 3 6 0 1.272119 -0.724197 1.609774 4 6 0 1.272114 0.724178 1.609781 5 1 0 1.961813 2.510499 0.668529 6 1 0 1.961831 -2.510502 0.668502 7 1 0 0.699147 -1.231339 2.401046 8 1 0 0.699136 1.231308 2.401058 9 6 0 -0.839249 0.674396 -1.568272 10 1 0 -0.335670 1.380300 -2.229122 11 6 0 -0.839249 -0.674393 -1.568273 12 1 0 -0.335671 -1.380298 -2.229123 13 6 0 -1.689969 1.136375 -0.426072 14 6 0 -1.689970 -1.136373 -0.426073 15 8 0 -2.008861 -2.223203 0.018725 16 8 0 -2.008859 2.223205 0.018728 17 8 0 -2.197348 0.000001 0.235183 18 6 0 2.736990 0.760908 -0.399981 19 1 0 3.798493 1.127254 -0.324801 20 1 0 2.345042 1.128317 -1.389200 21 6 0 2.736991 -0.760894 -0.399992 22 1 0 3.798496 -1.127239 -0.324824 23 1 0 2.345038 -1.128291 -1.389214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818375 0.000000 3 C 2.425609 1.342206 0.000000 4 C 1.342206 2.425609 1.448375 0.000000 5 H 1.101394 3.919711 3.438732 2.133678 0.000000 6 H 3.919711 1.101394 2.133678 3.438732 5.021001 7 H 3.393269 2.138599 1.100728 2.185964 4.312458 8 H 2.138599 3.393269 2.185964 1.100728 2.496465 9 C 3.655501 4.142956 4.063731 3.815803 4.027469 10 H 3.697344 4.631492 4.663798 4.213388 3.866802 11 C 4.142956 3.655501 3.815801 4.063728 4.795078 12 H 4.631495 3.697339 4.213382 4.663794 5.367786 13 C 3.813855 4.577226 4.047266 3.617808 4.052392 14 C 4.577220 3.813861 3.617808 4.047257 5.275732 15 O 5.413533 4.095701 3.942497 4.688636 6.212603 16 O 4.095693 5.413540 4.688648 3.942501 4.033735 17 O 4.403223 4.403232 3.801469 3.801463 4.877398 18 C 1.482031 2.546650 2.896635 2.487238 2.191730 19 H 2.120169 3.293798 3.681442 3.207440 2.504689 20 H 2.121374 3.295483 3.684673 3.210668 2.508294 21 C 2.546650 1.482031 2.487238 2.896635 3.527698 22 H 3.293803 2.120169 3.207443 3.681447 4.194436 23 H 3.295479 2.121374 3.210665 3.684668 4.197851 6 7 8 9 10 6 H 0.000000 7 H 2.496465 0.000000 8 H 4.312458 2.462648 0.000000 9 C 4.795079 4.664116 4.293293 0.000000 10 H 5.367782 5.415714 4.746745 1.090236 0.000000 11 C 4.027470 4.293291 4.664109 1.348789 2.216321 12 H 3.866796 4.746736 5.415708 2.216321 2.760598 13 C 5.275742 4.393921 3.702634 1.497255 2.268174 14 C 4.052404 3.702634 4.393906 2.303742 3.379165 15 O 4.033751 3.740662 4.994237 3.504659 4.564825 16 O 6.212614 4.994258 3.740667 2.507064 2.926239 17 O 4.877414 3.820582 3.820570 2.356204 3.382880 18 C 3.527698 3.995949 3.495704 3.763226 3.629138 19 H 4.194431 4.753857 4.128819 4.822857 4.558703 20 H 4.197856 4.758457 4.133481 3.221463 2.820493 21 C 2.191730 3.495704 3.995949 4.026714 4.167934 22 H 2.504686 4.128822 4.753863 5.128423 5.196675 23 H 2.508297 4.133479 4.758451 3.663526 3.766254 11 12 13 14 15 11 C 0.000000 12 H 1.090236 0.000000 13 C 2.303742 3.379165 0.000000 14 C 1.497255 2.268174 2.272748 0.000000 15 O 2.507064 2.926239 3.403866 1.216855 0.000000 16 O 3.504659 4.564825 1.216855 3.403866 4.446409 17 O 2.356204 3.382880 1.409269 1.409269 2.241655 18 C 4.026721 4.167945 4.442929 4.816464 5.621684 19 H 5.128432 5.196689 5.489404 5.937802 6.713340 20 H 3.663543 3.766277 4.148373 4.726284 5.671985 21 C 3.763225 3.629137 4.816460 4.442933 4.983652 22 H 4.822854 4.558699 5.937798 5.489407 5.919844 23 H 3.221455 2.820489 4.726271 4.148373 4.705057 16 17 18 19 20 16 O 0.000000 17 O 2.241655 0.000000 18 C 4.983644 5.032902 0.000000 19 H 5.919836 6.126532 1.125456 0.000000 20 H 4.705050 4.954294 1.125685 1.801517 0.000000 21 C 5.621678 5.032904 1.521802 2.167382 2.168243 22 H 6.713335 6.126535 2.167382 2.254493 2.886686 23 H 5.671970 4.954290 2.168243 2.886691 2.256608 21 22 23 21 C 0.000000 22 H 1.125456 0.000000 23 H 1.125685 1.801517 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): 1.1237203 0.6172127 0.5227053 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0673405798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.923118413284E-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=3.43D-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 0.000459553 -0.000005117 0.000250469 2 6 0.000459553 0.000005116 0.000250470 3 6 0.000609728 -0.000002998 0.000352090 4 6 0.000609723 0.000002998 0.000352086 5 1 0.000038128 -0.000000341 0.000020439 6 1 0.000038128 0.000000341 0.000020440 7 1 0.000062757 0.000000896 0.000034483 8 1 0.000062756 -0.000000896 0.000034482 9 6 -0.000588296 0.000002247 -0.000352441 10 1 -0.000064368 -0.000002386 -0.000035586 11 6 -0.000588288 -0.000002246 -0.000352434 12 1 -0.000064367 0.000002386 -0.000035585 13 6 -0.000350068 -0.000002738 -0.000186065 14 6 -0.000350066 0.000002744 -0.000186053 15 8 -0.000371240 0.000002214 -0.000181589 16 8 -0.000371241 -0.000002217 -0.000181581 17 8 -0.000261348 -0.000000001 -0.000102597 18 6 0.000297474 0.000002089 0.000132745 19 1 0.000022657 -0.000000834 -0.000002241 20 1 0.000014354 -0.000000515 0.000018986 21 6 0.000297463 -0.000002091 0.000132737 22 1 0.000022655 0.000000833 -0.000002243 23 1 0.000014351 0.000000516 0.000018987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609728 RMS 0.000223736 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 = 0.003519215 at pt 95 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.94041 # 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 1.960485 1.409173 0.681363 2 6 0 1.960495 -1.409177 0.681347 3 6 0 1.284678 -0.724191 1.617056 4 6 0 1.284672 0.724173 1.617064 5 1 0 1.971249 2.510479 0.673527 6 1 0 1.971267 -2.510483 0.673500 7 1 0 0.714137 -1.231335 2.410064 8 1 0 0.714126 1.231303 2.410076 9 6 0 -0.851344 0.674390 -1.575609 10 1 0 -0.350798 1.380326 -2.238722 11 6 0 -0.851344 -0.674388 -1.575610 12 1 0 -0.350799 -1.380324 -2.238723 13 6 0 -1.697296 1.136371 -0.429869 14 6 0 -1.697297 -1.136369 -0.429870 15 8 0 -2.014706 -2.223212 0.015931 16 8 0 -2.014704 2.223213 0.015933 17 8 0 -2.201596 0.000001 0.233725 18 6 0 2.743282 0.760904 -0.397232 19 1 0 3.805026 1.127214 -0.325209 20 1 0 2.348488 1.128350 -1.385279 21 6 0 2.743283 -0.760891 -0.397243 22 1 0 3.805029 -1.127199 -0.325233 23 1 0 2.348483 -1.128323 -1.385292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818350 0.000000 3 C 2.425589 1.342194 0.000000 4 C 1.342194 2.425589 1.448364 0.000000 5 H 1.101386 3.919679 3.438709 2.133668 0.000000 6 H 3.919679 1.101386 2.133668 3.438709 5.020962 7 H 3.393239 2.138574 1.100714 2.185948 4.312431 8 H 2.138574 3.393239 2.185948 1.100714 2.496448 9 C 3.679702 4.164317 4.087998 3.841640 4.049304 10 H 3.724212 4.652978 4.687302 4.239385 3.892344 11 C 4.164317 3.679702 3.841639 4.087995 4.813421 12 H 4.652981 3.724208 4.239379 4.687298 5.386228 13 C 3.832574 4.592826 4.067403 3.640326 4.069874 14 C 4.592820 3.832580 3.640326 4.067394 5.289160 15 O 5.425787 4.111892 3.961893 4.704955 6.223190 16 O 4.111884 5.425794 4.704967 3.961897 4.050034 17 O 4.416907 4.416916 3.819969 3.819963 4.889638 18 C 1.482022 2.546633 2.896618 2.487223 2.191705 19 H 2.120146 3.293741 3.681338 3.207343 2.504722 20 H 2.121418 3.295531 3.684782 3.210782 2.508240 21 C 2.546633 1.482022 2.487223 2.896618 3.527669 22 H 3.293746 2.120146 3.207346 3.681344 4.194398 23 H 3.295526 2.121417 3.210779 3.684776 4.197847 6 7 8 9 10 6 H 0.000000 7 H 2.496448 0.000000 8 H 4.312431 2.462638 0.000000 9 C 4.813422 4.687014 4.318163 0.000000 10 H 5.386225 5.437469 4.771540 1.090234 0.000000 11 C 4.049305 4.318161 4.687008 1.348778 2.216329 12 H 3.892338 4.771531 5.437462 2.216329 2.760650 13 C 5.289170 4.414324 3.726829 1.497259 2.268154 14 C 4.069886 3.726829 4.414309 2.303737 3.379166 15 O 4.050050 3.763280 5.011200 3.504641 4.564815 16 O 6.223201 5.011221 3.763285 2.507044 2.926177 17 O 4.889654 3.841111 3.841099 2.356199 3.382861 18 C 3.527669 3.995917 3.495673 3.783833 3.653505 19 H 4.194392 4.753742 4.128714 4.842554 4.582190 20 H 4.197853 4.758554 4.133576 3.237472 2.842183 21 C 2.191705 3.495673 3.995918 4.045976 4.189176 22 H 2.504720 4.128717 4.753749 5.146938 5.217281 23 H 2.508243 4.133573 4.758548 3.677620 3.782563 11 12 13 14 15 11 C 0.000000 12 H 1.090234 0.000000 13 C 2.303737 3.379166 0.000000 14 C 1.497259 2.268154 2.272740 0.000000 15 O 2.507044 2.926177 3.403863 1.216846 0.000000 16 O 3.504641 4.564815 1.216846 3.403863 4.446425 17 O 2.356199 3.382861 1.409260 1.409260 2.241659 18 C 4.045982 4.189186 4.456543 4.829022 5.631527 19 H 5.146946 5.217294 5.503325 5.950657 6.723913 20 H 3.677637 3.782587 4.157071 4.733934 5.677483 21 C 3.783831 3.653504 4.829018 4.456546 4.994753 22 H 4.842550 4.582185 5.950654 5.503328 5.931859 23 H 3.237464 2.842177 4.733921 4.157071 4.711648 16 17 18 19 20 16 O 0.000000 17 O 2.241659 0.000000 18 C 4.994746 5.042707 0.000000 19 H 5.931851 6.136980 1.125465 0.000000 20 H 4.711641 4.959598 1.125662 1.801458 0.000000 21 C 5.631522 5.042708 1.521795 2.167354 2.168250 22 H 6.723909 6.136982 2.167354 2.254413 2.886643 23 H 5.677467 4.959592 2.168250 2.886648 2.256673 21 22 23 21 C 0.000000 22 H 1.125465 0.000000 23 H 1.125662 1.801458 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): 1.1220045 0.6124495 0.5196528 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5546938482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.924499535931E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000433855 -0.000004733 0.000231979 2 6 0.000433860 0.000004732 0.000231982 3 6 0.000569720 -0.000002809 0.000322934 4 6 0.000569717 0.000002808 0.000322932 5 1 0.000035946 -0.000000312 0.000018898 6 1 0.000035947 0.000000312 0.000018899 7 1 0.000058259 0.000000822 0.000031442 8 1 0.000058258 -0.000000822 0.000031442 9 6 -0.000550531 0.000002138 -0.000324068 10 1 -0.000060062 -0.000002286 -0.000032516 11 6 -0.000550538 -0.000002135 -0.000324074 12 1 -0.000060063 0.000002286 -0.000032517 13 6 -0.000331609 -0.000002603 -0.000172989 14 6 -0.000331610 0.000002599 -0.000173001 15 8 -0.000354781 0.000002122 -0.000170148 16 8 -0.000354785 -0.000002118 -0.000170157 17 8 -0.000253394 0.000000001 -0.000098750 18 6 0.000288984 0.000001891 0.000127340 19 1 0.000022106 -0.000000766 -0.000001208 20 1 0.000014826 -0.000000450 0.000017729 21 6 0.000288971 -0.000001894 0.000127332 22 1 0.000022103 0.000000765 -0.000001212 23 1 0.000014822 0.000000452 0.000017730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569720 RMS 0.000210053 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 = 0.003505223 at pt 71 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.19924 # 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 1.970127 1.409161 0.686427 2 6 0 1.970136 -1.409165 0.686411 3 6 0 1.297179 -0.724186 1.624169 4 6 0 1.297173 0.724168 1.624176 5 1 0 1.980739 2.510460 0.678450 6 1 0 1.980757 -2.510464 0.678424 7 1 0 0.728957 -1.231330 2.418820 8 1 0 0.728945 1.231299 2.418832 9 6 0 -0.863415 0.674385 -1.582806 10 1 0 -0.365846 1.380353 -2.248120 11 6 0 -0.863415 -0.674382 -1.582807 12 1 0 -0.365847 -1.380350 -2.248121 13 6 0 -1.704699 1.136367 -0.433629 14 6 0 -1.704700 -1.136365 -0.433631 15 8 0 -2.020661 -2.223220 0.013143 16 8 0 -2.020659 2.223222 0.013145 17 8 0 -2.205984 0.000001 0.232232 18 6 0 2.749807 0.760901 -0.394416 19 1 0 3.811772 1.127173 -0.325373 20 1 0 2.352336 1.128384 -1.381347 21 6 0 2.749808 -0.760887 -0.394427 22 1 0 3.811774 -1.127159 -0.325398 23 1 0 2.352330 -1.128357 -1.381361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818326 0.000000 3 C 2.425570 1.342184 0.000000 4 C 1.342184 2.425570 1.448354 0.000000 5 H 1.101379 3.919647 3.438688 2.133659 0.000000 6 H 3.919647 1.101379 2.133659 3.438688 5.020924 7 H 3.393212 2.138549 1.100701 2.185933 4.312405 8 H 2.138549 3.393212 2.185933 1.100701 2.496431 9 C 3.703818 4.185635 4.112038 3.867216 4.071077 10 H 3.750888 4.674365 4.710558 4.265078 3.917705 11 C 4.185634 3.703818 3.867214 4.112035 4.831741 12 H 4.674368 3.750884 4.265072 4.710554 5.404599 13 C 3.851400 4.608539 4.087476 3.662746 4.087457 14 C 4.608534 3.851407 3.662746 4.087468 5.302690 15 O 5.438188 4.128249 3.981278 4.721287 6.233904 16 O 4.128241 5.438195 4.721299 3.981281 4.066488 17 O 4.430793 4.430802 3.838501 3.838494 4.902057 18 C 1.482014 2.546617 2.896601 2.487209 2.191681 19 H 2.120121 3.293681 3.681226 3.207236 2.504761 20 H 2.121464 3.295581 3.684902 3.210908 2.508183 21 C 2.546617 1.482014 2.487209 2.896601 3.527641 22 H 3.293686 2.120121 3.207240 3.681232 4.194362 23 H 3.295576 2.121463 3.210904 3.684896 4.197843 6 7 8 9 10 6 H 0.000000 7 H 2.496431 0.000000 8 H 4.312405 2.462629 0.000000 9 C 4.831742 4.709608 4.342680 0.000000 10 H 5.404595 5.458920 4.795959 1.090233 0.000000 11 C 4.071078 4.342679 4.709601 1.348767 2.216338 12 H 3.917700 4.795951 5.458913 2.216338 2.760702 13 C 5.302700 4.434539 3.750756 1.497262 2.268134 14 C 4.087469 3.750757 4.434524 2.303732 3.379167 15 O 4.066504 3.785700 5.028059 3.504624 4.564806 16 O 6.233916 5.028080 3.785705 2.507025 2.926116 17 O 4.902073 3.861505 3.861492 2.356194 3.382843 18 C 3.527641 3.995888 3.495643 3.804619 3.677938 19 H 4.194356 4.753618 4.128598 4.862460 4.605816 20 H 4.197849 4.758664 4.133684 3.253882 2.864139 21 C 2.191681 3.495643 3.995888 4.065419 4.210508 22 H 2.504758 4.128601 4.753625 5.165658 5.238032 23 H 2.508186 4.133681 4.758657 3.692082 3.799128 11 12 13 14 15 11 C 0.000000 12 H 1.090233 0.000000 13 C 2.303732 3.379167 0.000000 14 C 1.497262 2.268134 2.272733 0.000000 15 O 2.507025 2.926116 3.403860 1.216836 0.000000 16 O 3.504624 4.564806 1.216836 3.403860 4.446441 17 O 2.356194 3.382843 1.409251 1.409251 2.241663 18 C 4.065426 4.210520 4.470474 4.841879 5.641671 19 H 5.165667 5.238046 5.517540 5.963789 6.734760 20 H 3.692101 3.799153 4.166264 4.742024 5.683393 21 C 3.804617 3.677937 4.841874 4.470477 5.006187 22 H 4.862456 4.605810 5.963785 5.517543 5.944179 23 H 3.253873 2.864133 4.742009 4.166263 4.718730 16 17 18 19 20 16 O 0.000000 17 O 2.241663 0.000000 18 C 5.006180 5.052873 0.000000 19 H 5.944171 6.147749 1.125474 0.000000 20 H 4.718725 4.965397 1.125638 1.801398 0.000000 21 C 5.641665 5.052873 1.521788 2.167327 2.168258 22 H 6.734756 6.147752 2.167327 2.254331 2.886600 23 H 5.683376 4.965390 2.168258 2.886606 2.256741 21 22 23 21 C 0.000000 22 H 1.125474 0.000000 23 H 1.125638 1.801398 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): 1.1203731 0.6077053 0.5165799 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0438985272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.925794449287E-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 0.000409531 -0.000004299 0.000214472 2 6 0.000409533 0.000004298 0.000214474 3 6 0.000531089 -0.000002572 0.000295059 4 6 0.000531082 0.000002571 0.000295055 5 1 0.000033893 -0.000000281 0.000017451 6 1 0.000033894 0.000000281 0.000017452 7 1 0.000053878 0.000000739 0.000028553 8 1 0.000053876 -0.000000739 0.000028552 9 6 -0.000515272 0.000002037 -0.000297784 10 1 -0.000056051 -0.000002192 -0.000029687 11 6 -0.000515264 -0.000002036 -0.000297777 12 1 -0.000056050 0.000002193 -0.000029686 13 6 -0.000314068 -0.000002455 -0.000160603 14 6 -0.000314065 0.000002460 -0.000160590 15 8 -0.000338691 0.000002048 -0.000158924 16 8 -0.000338691 -0.000002051 -0.000158915 17 8 -0.000245416 -0.000000001 -0.000094591 18 6 0.000281423 0.000001680 0.000122431 19 1 0.000021668 -0.000000693 -0.000000184 20 1 0.000015315 -0.000000384 0.000016504 21 6 0.000281409 -0.000001682 0.000122422 22 1 0.000021665 0.000000692 -0.000000188 23 1 0.000015311 0.000000386 0.000016505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531089 RMS 0.000197108 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 = 0.003468134 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.45807 # 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 1.979837 1.409149 0.691417 2 6 0 1.979847 -1.409153 0.691402 3 6 0 1.309600 -0.724182 1.631090 4 6 0 1.309594 0.724163 1.631097 5 1 0 1.990289 2.510442 0.683297 6 1 0 1.990308 -2.510445 0.683271 7 1 0 0.743564 -1.231326 2.427281 8 1 0 0.743553 1.231295 2.427292 9 6 0 -0.875469 0.674380 -1.589866 10 1 0 -0.380823 1.380379 -2.257319 11 6 0 -0.875470 -0.674378 -1.589866 12 1 0 -0.380824 -1.380376 -2.257321 13 6 0 -1.712179 1.136364 -0.437350 14 6 0 -1.712180 -1.136362 -0.437351 15 8 0 -2.026724 -2.223227 0.010370 16 8 0 -2.026722 2.223229 0.010373 17 8 0 -2.210514 0.000001 0.230711 18 6 0 2.756593 0.760897 -0.391523 19 1 0 3.818757 1.127131 -0.325262 20 1 0 2.356632 1.128419 -1.377405 21 6 0 2.756593 -0.760884 -0.391534 22 1 0 3.818759 -1.127117 -0.325288 23 1 0 2.356624 -1.128392 -1.377419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818302 0.000000 3 C 2.425552 1.342174 0.000000 4 C 1.342174 2.425552 1.448344 0.000000 5 H 1.101372 3.919617 3.438668 2.133650 0.000000 6 H 3.919617 1.101372 2.133650 3.438668 5.020887 7 H 3.393185 2.138526 1.100687 2.185918 4.312381 8 H 2.138526 3.393185 2.185918 1.100687 2.496415 9 C 3.727856 4.206913 4.135826 3.892503 4.092794 10 H 3.777379 4.695658 4.733543 4.290444 3.942898 11 C 4.206913 3.727856 3.892502 4.135822 4.850043 12 H 4.695660 3.777374 4.290438 4.733539 5.422903 13 C 3.870337 4.624369 4.107459 3.685037 4.105144 14 C 4.624363 3.870343 3.685036 4.107450 5.316324 15 O 5.450736 4.144772 4.000617 4.737604 6.244746 16 O 4.144764 5.450743 4.737616 4.000620 4.083100 17 O 4.444884 4.444893 3.857034 3.857027 4.914661 18 C 1.482005 2.546601 2.896586 2.487196 2.191658 19 H 2.120094 3.293620 3.681106 3.207121 2.504802 20 H 2.121511 3.295634 3.685030 3.211043 2.508124 21 C 2.546601 1.482005 2.487196 2.896586 3.527613 22 H 3.293626 2.120094 3.207125 3.681112 4.194327 23 H 3.295628 2.121511 3.211039 3.685024 4.197840 6 7 8 9 10 6 H 0.000000 7 H 2.496415 0.000000 8 H 4.312381 2.462622 0.000000 9 C 4.850045 4.731855 4.366800 0.000000 10 H 5.422900 5.480030 4.819962 1.090231 0.000000 11 C 4.092796 4.366799 4.731848 1.348758 2.216347 12 H 3.942892 4.819954 5.480022 2.216347 2.760755 13 C 5.316335 4.454519 3.774361 1.497266 2.268114 14 C 4.105157 3.774363 4.454503 2.303728 3.379169 15 O 4.083116 3.807864 5.044767 3.504607 4.564799 16 O 6.244758 5.044788 3.807868 2.507006 2.926057 17 O 4.914678 3.881709 3.881696 2.356190 3.382825 18 C 3.527613 3.995860 3.495615 3.825622 3.702476 19 H 4.194320 4.753486 4.128473 4.882619 4.629628 20 H 4.197846 4.758784 4.133803 3.270744 2.886415 21 C 2.191658 3.495615 3.995860 4.085078 4.231967 22 H 2.504799 4.128476 4.753493 5.184624 5.258970 23 H 2.508127 4.133800 4.758776 3.706959 3.815989 11 12 13 14 15 11 C 0.000000 12 H 1.090231 0.000000 13 C 2.303728 3.379168 0.000000 14 C 1.497266 2.268114 2.272726 0.000000 15 O 2.507006 2.926057 3.403858 1.216828 0.000000 16 O 3.504607 4.564799 1.216828 3.403858 4.446457 17 O 2.356190 3.382825 1.409242 1.409242 2.241667 18 C 4.085085 4.231978 4.484751 4.855061 5.652136 19 H 5.184634 5.258985 5.532079 5.977226 6.745903 20 H 3.706979 3.816015 4.176001 4.750596 5.689751 21 C 3.825620 3.702474 4.855056 4.484754 5.017978 22 H 4.882614 4.629621 5.977221 5.532081 5.956828 23 H 3.270733 2.886407 4.750579 4.175998 4.726349 16 17 18 19 20 16 O 0.000000 17 O 2.241667 0.000000 18 C 5.017971 5.063426 0.000000 19 H 5.956821 6.158867 1.125483 0.000000 20 H 4.726344 4.971738 1.125613 1.801338 0.000000 21 C 5.652130 5.063427 1.521781 2.167299 2.168266 22 H 6.745898 6.158869 2.167299 2.254248 2.886557 23 H 5.689732 4.971730 2.168266 2.886563 2.256811 21 22 23 21 C 0.000000 22 H 1.125483 0.000000 23 H 1.125613 1.801338 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): 1.1188276 0.6029801 0.5134869 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5349222858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.927008044005E-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 0.000386532 -0.000003821 0.000197933 2 6 0.000386537 0.000003821 0.000197936 3 6 0.000493913 -0.000002304 0.000268510 4 6 0.000493907 0.000002303 0.000268505 5 1 0.000031962 -0.000000246 0.000016093 6 1 0.000031963 0.000000245 0.000016094 7 1 0.000049628 0.000000650 0.000025820 8 1 0.000049626 -0.000000650 0.000025820 9 6 -0.000482402 0.000001946 -0.000273470 10 1 -0.000052322 -0.000002106 -0.000027083 11 6 -0.000482408 -0.000001944 -0.000273475 12 1 -0.000052323 0.000002106 -0.000027083 13 6 -0.000297417 -0.000002315 -0.000148850 14 6 -0.000297416 0.000002311 -0.000148860 15 8 -0.000323015 0.000002001 -0.000147961 16 8 -0.000323017 -0.000001998 -0.000147968 17 8 -0.000237401 0.000000001 -0.000090171 18 6 0.000274693 0.000001454 0.000117975 19 1 0.000021332 -0.000000615 0.000000825 20 1 0.000015813 -0.000000317 0.000015312 21 6 0.000274677 -0.000001456 0.000117964 22 1 0.000021328 0.000000613 0.000000820 23 1 0.000015809 0.000000319 0.000015313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493913 RMS 0.000184897 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 = 0.003409481 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.71690 # 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 1.989617 1.409138 0.696328 2 6 0 1.989627 -1.409142 0.696313 3 6 0 1.321917 -0.724177 1.637797 4 6 0 1.321911 0.724158 1.637804 5 1 0 1.999904 2.510424 0.688063 6 1 0 1.999923 -2.510427 0.688037 7 1 0 0.757915 -1.231323 2.435411 8 1 0 0.757903 1.231292 2.435422 9 6 0 -0.887515 0.674376 -1.596788 10 1 0 -0.395739 1.380405 -2.266325 11 6 0 -0.887515 -0.674373 -1.596789 12 1 0 -0.395740 -1.380402 -2.266327 13 6 0 -1.719738 1.136361 -0.441025 14 6 0 -1.719739 -1.136359 -0.441027 15 8 0 -2.032893 -2.223235 0.007620 16 8 0 -2.032891 2.223237 0.007622 17 8 0 -2.215186 0.000001 0.229168 18 6 0 2.763666 0.760894 -0.388542 19 1 0 3.826010 1.127089 -0.324841 20 1 0 2.361423 1.128455 -1.373453 21 6 0 2.763666 -0.760881 -0.388554 22 1 0 3.826011 -1.127076 -0.324869 23 1 0 2.361414 -1.128427 -1.373467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818279 0.000000 3 C 2.425535 1.342164 0.000000 4 C 1.342164 2.425535 1.448335 0.000000 5 H 1.101365 3.919587 3.438648 2.133641 0.000000 6 H 3.919587 1.101365 2.133641 3.438648 5.020851 7 H 3.393160 2.138504 1.100675 2.185904 4.312358 8 H 2.138504 3.393160 2.185904 1.100675 2.496399 9 C 3.751819 4.228156 4.159336 3.917477 4.114463 10 H 3.803691 4.716860 4.756235 4.315461 3.967929 11 C 4.228155 3.751819 3.917475 4.159332 4.868333 12 H 4.716862 3.803687 4.315455 4.756231 5.441145 13 C 3.889383 4.640314 4.127319 3.707164 4.122939 14 C 4.640308 3.889389 3.707165 4.127311 5.330067 15 O 5.463428 4.161456 4.019876 4.753876 6.255716 16 O 4.161448 5.463435 4.753888 4.019878 4.099867 17 O 4.459179 4.459188 3.875534 3.875527 4.927453 18 C 1.481997 2.546586 2.896571 2.487184 2.191635 19 H 2.120065 3.293558 3.680980 3.206999 2.504846 20 H 2.121560 3.295688 3.685165 3.211185 2.508063 21 C 2.546586 1.481997 2.487184 2.896571 3.527587 22 H 3.293564 2.120066 3.207003 3.680988 4.194294 23 H 3.295682 2.121559 3.211180 3.685158 4.197836 6 7 8 9 10 6 H 0.000000 7 H 2.496399 0.000000 8 H 4.312358 2.462615 0.000000 9 C 4.868336 4.753710 4.390476 0.000000 10 H 5.441142 5.500761 4.843506 1.090230 0.000000 11 C 4.114465 4.390475 4.753702 1.348749 2.216356 12 H 3.967924 4.843499 5.500753 2.216356 2.760807 13 C 5.330077 4.474213 3.797587 1.497269 2.268094 14 C 4.122952 3.797589 4.474197 2.303723 3.379170 15 O 4.099884 3.829709 5.061277 3.504592 4.564791 16 O 6.255728 5.061299 3.829713 2.506988 2.925999 17 O 4.927469 3.901666 3.901653 2.356185 3.382808 18 C 3.527587 3.995833 3.495588 3.846877 3.727157 19 H 4.194287 4.753347 4.128341 4.903072 4.653675 20 H 4.197843 4.758911 4.133930 3.288109 2.909062 21 C 2.191635 3.495588 3.995833 4.104986 4.253583 22 H 2.504843 4.128344 4.753356 5.203876 5.280140 23 H 2.508067 4.133926 4.758903 3.722299 3.833187 11 12 13 14 15 11 C 0.000000 12 H 1.090230 0.000000 13 C 2.303723 3.379170 0.000000 14 C 1.497269 2.268094 2.272720 0.000000 15 O 2.506988 2.925999 3.403855 1.216819 0.000000 16 O 3.504592 4.564791 1.216819 3.403855 4.446471 17 O 2.356185 3.382808 1.409235 1.409235 2.241671 18 C 4.104994 4.253595 4.499404 4.868597 5.662945 19 H 5.203887 5.280156 5.546973 5.990995 6.757362 20 H 3.722320 3.833215 4.186330 4.759694 5.696596 21 C 3.846874 3.727155 4.868592 4.499406 5.030150 22 H 4.903065 4.653667 5.990991 5.546974 5.969830 23 H 3.288097 2.909053 4.759676 4.186325 4.734548 16 17 18 19 20 16 O 0.000000 17 O 2.241672 0.000000 18 C 5.030144 5.074395 0.000000 19 H 5.969824 6.170357 1.125492 0.000000 20 H 4.734544 4.978670 1.125588 1.801278 0.000000 21 C 5.662939 5.074395 1.521775 2.167271 2.168275 22 H 6.757357 6.170358 2.167271 2.254164 2.886515 23 H 5.696576 4.978660 2.168275 2.886521 2.256882 21 22 23 21 C 0.000000 22 H 1.125492 0.000000 23 H 1.125589 1.801278 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): 1.1173698 0.5982742 0.5103742 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0277685222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.928145165061E-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 0.000364817 -0.000003313 0.000182345 2 6 0.000364822 0.000003311 0.000182348 3 6 0.000458261 -0.000001995 0.000243323 4 6 0.000458253 0.000001995 0.000243317 5 1 0.000030149 -0.000000208 0.000014821 6 1 0.000030150 0.000000207 0.000014822 7 1 0.000045524 0.000000555 0.000023247 8 1 0.000045522 -0.000000555 0.000023246 9 6 -0.000451856 0.000001863 -0.000251050 10 1 -0.000048868 -0.000002024 -0.000024695 11 6 -0.000451846 -0.000001862 -0.000251043 12 1 -0.000048867 0.000002024 -0.000024694 13 6 -0.000281626 -0.000002157 -0.000137766 14 6 -0.000281625 0.000002163 -0.000137756 15 8 -0.000307804 0.000001969 -0.000137350 16 8 -0.000307806 -0.000001972 -0.000137344 17 8 -0.000229354 -0.000000001 -0.000085551 18 6 0.000268697 0.000001219 0.000113928 19 1 0.000021082 -0.000000533 0.000001813 20 1 0.000016313 -0.000000249 0.000014157 21 6 0.000268678 -0.000001222 0.000113916 22 1 0.000021078 0.000000532 0.000001807 23 1 0.000016308 0.000000252 0.000014159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458261 RMS 0.000173411 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 = 0.003332473 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.97573 # 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 1.999469 1.409127 0.701154 2 6 0 1.999478 -1.409130 0.701139 3 6 0 1.334103 -0.724172 1.644266 4 6 0 1.334096 0.724154 1.644273 5 1 0 2.009586 2.510406 0.692744 6 1 0 2.009605 -2.510410 0.692718 7 1 0 0.771963 -1.231320 2.443176 8 1 0 0.771950 1.231289 2.443187 9 6 0 -0.899558 0.674372 -1.603575 10 1 0 -0.410603 1.380431 -2.275143 11 6 0 -0.899558 -0.674369 -1.603576 12 1 0 -0.410604 -1.380428 -2.275144 13 6 0 -1.727378 1.136358 -0.444652 14 6 0 -1.727379 -1.136356 -0.444653 15 8 0 -2.039165 -2.223242 0.004901 16 8 0 -2.039163 2.223244 0.004903 17 8 0 -2.219999 0.000001 0.227612 18 6 0 2.771053 0.760891 -0.385464 19 1 0 3.833557 1.127046 -0.324078 20 1 0 2.366757 1.128491 -1.369490 21 6 0 2.771053 -0.760878 -0.385476 22 1 0 3.833557 -1.127034 -0.324108 23 1 0 2.366746 -1.128462 -1.369504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818257 0.000000 3 C 2.425518 1.342156 0.000000 4 C 1.342156 2.425518 1.448326 0.000000 5 H 1.101358 3.919559 3.438629 2.133633 0.000000 6 H 3.919559 1.101358 2.133633 3.438629 5.020816 7 H 3.393136 2.138482 1.100662 2.185891 4.312336 8 H 2.138482 3.393136 2.185891 1.100662 2.496384 9 C 3.775711 4.249364 4.182540 3.942107 4.136088 10 H 3.829832 4.737974 4.778610 4.340103 3.992808 11 C 4.249363 3.775711 3.942106 4.182535 4.886614 12 H 4.737975 3.829827 4.340097 4.778606 5.459329 13 C 3.908536 4.656373 4.147025 3.729094 4.140842 14 C 4.656366 3.908543 3.729094 4.147016 5.343917 15 O 5.476261 4.178297 4.039017 4.770071 6.266812 16 O 4.178289 5.476268 4.770083 4.039020 4.116789 17 O 4.473677 4.473686 3.893966 3.893959 4.940432 18 C 1.481989 2.546571 2.896557 2.487172 2.191613 19 H 2.120036 3.293495 3.680851 3.206873 2.504892 20 H 2.121609 3.295743 3.685304 3.211331 2.508002 21 C 2.546571 1.481989 2.487172 2.896557 3.527562 22 H 3.293502 2.120036 3.206878 3.680859 4.194262 23 H 3.295736 2.121608 3.211326 3.685296 4.197832 6 7 8 9 10 6 H 0.000000 7 H 2.496384 0.000000 8 H 4.312336 2.462609 0.000000 9 C 4.886617 4.775127 4.413658 0.000000 10 H 5.459327 5.521072 4.866550 1.090228 0.000000 11 C 4.136090 4.413658 4.775119 1.348741 2.216366 12 H 3.992803 4.866543 5.521063 2.216366 2.760858 13 C 5.343928 4.493568 3.820374 1.497272 2.268075 14 C 4.140856 3.820377 4.493551 2.303720 3.379172 15 O 4.116807 3.851173 5.077537 3.504578 4.564785 16 O 6.266824 5.077560 3.851176 2.506972 2.925944 17 O 4.940449 3.921315 3.921300 2.356181 3.382792 18 C 3.527562 3.995807 3.495562 3.868419 3.752020 19 H 4.194254 4.753204 4.128203 4.923860 4.678007 20 H 4.197840 4.759045 4.134064 3.306030 2.932134 21 C 2.191613 3.495562 3.995807 4.125177 4.275392 22 H 2.504888 4.128208 4.753214 5.223454 5.301586 23 H 2.508005 4.134059 4.759035 3.738147 3.850766 11 12 13 14 15 11 C 0.000000 12 H 1.090228 0.000000 13 C 2.303720 3.379172 0.000000 14 C 1.497272 2.268075 2.272714 0.000000 15 O 2.506972 2.925944 3.403854 1.216811 0.000000 16 O 3.504578 4.564785 1.216811 3.403854 4.446485 17 O 2.356181 3.382792 1.409227 1.409227 2.241675 18 C 4.125185 4.275404 4.514461 4.882514 5.674119 19 H 5.223465 5.301602 5.562250 6.005126 6.769160 20 H 3.738170 3.850794 4.197300 4.769361 5.703965 21 C 3.868415 3.752016 4.882508 4.514463 5.042727 22 H 4.923853 4.677997 6.005121 5.562250 5.983209 23 H 3.306015 2.932123 4.769341 4.197294 4.743373 16 17 18 19 20 16 O 0.000000 17 O 2.241675 0.000000 18 C 5.042722 5.085805 0.000000 19 H 5.983203 6.182243 1.125501 0.000000 20 H 4.743372 4.986237 1.125563 1.801219 0.000000 21 C 5.674112 5.085805 1.521769 2.167243 2.168284 22 H 6.769155 6.182244 2.167243 2.254081 2.886472 23 H 5.703943 4.986225 2.168284 2.886480 2.256954 21 22 23 21 C 0.000000 22 H 1.125501 0.000000 23 H 1.125564 1.801219 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): 1.1160012 0.5935882 0.5072427 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5224827835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.929210584356E-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 0.000344344 -0.000002781 0.000167687 2 6 0.000344350 0.000002782 0.000167691 3 6 0.000424186 -0.000001675 0.000219513 4 6 0.000424178 0.000001673 0.000219507 5 1 0.000028445 -0.000000169 0.000013631 6 1 0.000028446 0.000000169 0.000013632 7 1 0.000041576 0.000000458 0.000020828 8 1 0.000041573 -0.000000457 0.000020827 9 6 -0.000423494 0.000001790 -0.000230400 10 1 -0.000045670 -0.000001950 -0.000022505 11 6 -0.000423501 -0.000001788 -0.000230406 12 1 -0.000045671 0.000001950 -0.000022505 13 6 -0.000266689 -0.000002023 -0.000127305 14 6 -0.000266688 0.000002019 -0.000127315 15 8 -0.000293087 0.000001952 -0.000127113 16 8 -0.000293091 -0.000001949 -0.000127122 17 8 -0.000221265 0.000000001 -0.000080769 18 6 0.000263338 0.000000983 0.000110254 19 1 0.000020900 -0.000000452 0.000002772 20 1 0.000016807 -0.000000182 0.000013047 21 6 0.000263315 -0.000000986 0.000110239 22 1 0.000020895 0.000000450 0.000002766 23 1 0.000016802 0.000000185 0.000013048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424186 RMS 0.000162636 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 = 0.003246579 at pt 95 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.23455 # 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 2.009390 1.409116 0.705887 2 6 0 2.009400 -1.409120 0.705872 3 6 0 1.346130 -0.724168 1.650475 4 6 0 1.346123 0.724150 1.650482 5 1 0 2.019336 2.510390 0.697335 6 1 0 2.019356 -2.510393 0.697309 7 1 0 0.785658 -1.231317 2.450539 8 1 0 0.785645 1.231286 2.450549 9 6 0 -0.911604 0.674368 -1.610228 10 1 0 -0.425425 1.380456 -2.283775 11 6 0 -0.911605 -0.674365 -1.610229 12 1 0 -0.425426 -1.380453 -2.283776 13 6 0 -1.735098 1.136356 -0.448223 14 6 0 -1.735099 -1.136354 -0.448224 15 8 0 -2.045536 -2.223248 0.002220 16 8 0 -2.045534 2.223250 0.002223 17 8 0 -2.224949 0.000001 0.226052 18 6 0 2.778781 0.760888 -0.382278 19 1 0 3.841424 1.127004 -0.322938 20 1 0 2.372682 1.128527 -1.365519 21 6 0 2.778780 -0.760875 -0.382291 22 1 0 3.841424 -1.126993 -0.322970 23 1 0 2.372669 -1.128497 -1.365533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818236 0.000000 3 C 2.425502 1.342148 0.000000 4 C 1.342148 2.425502 1.448318 0.000000 5 H 1.101352 3.919531 3.438611 2.133626 0.000000 6 H 3.919531 1.101352 2.133626 3.438611 5.020783 7 H 3.393113 2.138462 1.100650 2.185878 4.312315 8 H 2.138462 3.393113 2.185878 1.100650 2.496370 9 C 3.799533 4.270539 4.205408 3.966364 4.157672 10 H 3.855804 4.759001 4.800643 4.364344 4.017539 11 C 4.270538 3.799533 3.966363 4.205403 4.904888 12 H 4.759003 3.855800 4.364339 4.800638 5.477458 13 C 3.927793 4.672542 4.166540 3.750787 4.158852 14 C 4.672535 3.927800 3.750788 4.166530 5.357876 15 O 5.489229 4.195287 4.058002 4.786154 6.278033 16 O 4.195279 5.489237 4.786167 4.058005 4.133861 17 O 4.488370 4.488380 3.912289 3.912282 4.953596 18 C 1.481981 2.546557 2.896544 2.487162 2.191593 19 H 2.120005 3.293432 3.680720 3.206744 2.504939 20 H 2.121658 3.295798 3.685446 3.211480 2.507940 21 C 2.546557 1.481981 2.487162 2.896544 3.527537 22 H 3.293440 2.120006 3.206750 3.680729 4.194232 23 H 3.295790 2.121657 3.211474 3.685436 4.197829 6 7 8 9 10 6 H 0.000000 7 H 2.496370 0.000000 8 H 4.312315 2.462603 0.000000 9 C 4.904891 4.796058 4.436296 0.000000 10 H 5.477456 5.540922 4.889046 1.090227 0.000000 11 C 4.157675 4.436297 4.796048 1.348733 2.216376 12 H 4.017536 4.889040 5.540912 2.216376 2.760909 13 C 5.357887 4.512528 3.842660 1.497275 2.268056 14 C 4.158866 3.842664 4.512511 2.303717 3.379175 15 O 4.133878 3.872190 5.093496 3.504564 4.564780 16 O 6.278046 5.093519 3.872192 2.506956 2.925891 17 O 4.953613 3.940589 3.940574 2.356177 3.382776 18 C 3.527537 3.995782 3.495537 3.890282 3.777101 19 H 4.194223 4.753059 4.128062 4.945026 4.702672 20 H 4.197838 4.759182 4.134201 3.324557 2.955684 21 C 2.191593 3.495537 3.995782 4.145683 4.297426 22 H 2.504934 4.128067 4.753070 5.243397 5.323350 23 H 2.507944 4.134196 4.759170 3.754550 3.868765 11 12 13 14 15 11 C 0.000000 12 H 1.090227 0.000000 13 C 2.303717 3.379175 0.000000 14 C 1.497275 2.268056 2.272710 0.000000 15 O 2.506956 2.925892 3.403852 1.216803 0.000000 16 O 3.504564 4.564780 1.216803 3.403852 4.446498 17 O 2.356177 3.382776 1.409221 1.409221 2.241679 18 C 4.145692 4.297439 4.529949 4.896835 5.685679 19 H 5.243409 5.323368 5.577938 6.019643 6.781315 20 H 3.754577 3.868797 4.208961 4.779643 5.711896 21 C 3.890277 3.777097 4.896829 4.529949 5.055731 22 H 4.945016 4.702660 6.019638 5.577938 5.996984 23 H 3.324540 2.955671 4.779620 4.208952 4.752869 16 17 18 19 20 16 O 0.000000 17 O 2.241679 0.000000 18 C 5.055726 5.097679 0.000000 19 H 5.996980 6.194547 1.125510 0.000000 20 H 4.752870 4.994485 1.125538 1.801161 0.000000 21 C 5.685672 5.097678 1.521763 2.167216 2.168292 22 H 6.781309 6.194547 2.167215 2.253998 2.886431 23 H 5.711872 4.994471 2.168293 2.886440 2.257024 21 22 23 21 C 0.000000 22 H 1.125510 0.000000 23 H 1.125538 1.801161 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): 1.1147234 0.5889233 0.5040937 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0191600908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.930208974783E-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 0.000325061 -0.000002247 0.000153939 2 6 0.000325068 0.000002246 0.000153943 3 6 0.000391726 -0.000001341 0.000197078 4 6 0.000391717 0.000001341 0.000197071 5 1 0.000026849 -0.000000131 0.000012521 6 1 0.000026850 0.000000131 0.000012522 7 1 0.000037799 0.000000360 0.000018559 8 1 0.000037797 -0.000000359 0.000018558 9 6 -0.000397234 0.000001722 -0.000211437 10 1 -0.000042718 -0.000001883 -0.000020502 11 6 -0.000397223 -0.000001721 -0.000211429 12 1 -0.000042717 0.000001883 -0.000020501 13 6 -0.000252565 -0.000001885 -0.000117492 14 6 -0.000252561 0.000001890 -0.000117481 15 8 -0.000278897 0.000001941 -0.000117317 16 8 -0.000278898 -0.000001943 -0.000117310 17 8 -0.000213159 -0.000000001 -0.000075890 18 6 0.000258515 0.000000751 0.000106911 19 1 0.000020766 -0.000000371 0.000003697 20 1 0.000017290 -0.000000118 0.000011987 21 6 0.000258489 -0.000000754 0.000106894 22 1 0.000020761 0.000000369 0.000003690 23 1 0.000017283 0.000000121 0.000011989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397234 RMS 0.000152556 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 = 0.003163833 at pt 95 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 14.49338 # 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 2.019379 1.409106 0.710521 2 6 0 2.019389 -1.409109 0.710506 3 6 0 1.357970 -0.724164 1.656401 4 6 0 1.357964 0.724146 1.656407 5 1 0 2.029156 2.510374 0.701830 6 1 0 2.029176 -2.510377 0.701805 7 1 0 0.798953 -1.231314 2.457465 8 1 0 0.798938 1.231283 2.457474 9 6 0 -0.923661 0.674364 -1.616747 10 1 0 -0.440213 1.380480 -2.292226 11 6 0 -0.923661 -0.674362 -1.616747 12 1 0 -0.440214 -1.380477 -2.292227 13 6 0 -1.742899 1.136354 -0.451734 14 6 0 -1.742899 -1.136352 -0.451735 15 8 0 -2.052003 -2.223254 -0.000413 16 8 0 -2.052001 2.223255 -0.000410 17 8 0 -2.230032 0.000001 0.224498 18 6 0 2.786875 0.760885 -0.378976 19 1 0 3.849638 1.126963 -0.321388 20 1 0 2.379244 1.128563 -1.361539 21 6 0 2.786873 -0.760872 -0.378989 22 1 0 3.849636 -1.126953 -0.321422 23 1 0 2.379227 -1.128531 -1.361553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818215 0.000000 3 C 2.425487 1.342140 0.000000 4 C 1.342140 2.425487 1.448310 0.000000 5 H 1.101346 3.919505 3.438594 2.133618 0.000000 6 H 3.919505 1.101346 2.133618 3.438594 5.020751 7 H 3.393091 2.138444 1.100639 2.185866 4.312294 8 H 2.138444 3.393091 2.185866 1.100639 2.496356 9 C 3.823284 4.291679 4.227909 3.990216 4.179216 10 H 3.881611 4.779943 4.822307 4.388157 4.042130 11 C 4.291677 3.823284 3.990215 4.227904 4.923156 12 H 4.779944 3.881607 4.388152 4.822302 5.495533 13 C 3.947146 4.688816 4.185827 3.772204 4.176965 14 C 4.688809 3.947153 3.772205 4.185817 5.371938 15 O 5.502327 4.212418 4.076790 4.802092 6.289374 16 O 4.212409 5.502335 4.802105 4.076792 4.151074 17 O 4.503253 4.503262 3.930461 3.930453 4.966940 18 C 1.481973 2.546543 2.896532 2.487151 2.191573 19 H 2.119974 3.293369 3.680587 3.206614 2.504986 20 H 2.121707 3.295853 3.685587 3.211630 2.507878 21 C 2.546543 1.481973 2.487151 2.896532 3.527514 22 H 3.293378 2.119974 3.206621 3.680598 4.194203 23 H 3.295843 2.121706 3.211623 3.685577 4.197824 6 7 8 9 10 6 H 0.000000 7 H 2.496356 0.000000 8 H 4.312295 2.462597 0.000000 9 C 4.923160 4.816452 4.458338 0.000000 10 H 5.495533 5.560267 4.910948 1.090226 0.000000 11 C 4.179220 4.458341 4.816442 1.348726 2.216387 12 H 4.042127 4.910943 5.560257 2.216387 2.760958 13 C 5.371950 4.531038 3.864381 1.497277 2.268038 14 C 4.176979 3.864386 4.531019 2.303714 3.379178 15 O 4.151093 3.892692 5.109099 3.504552 4.564775 16 O 6.289387 5.109123 3.892693 2.506942 2.925842 17 O 4.966958 3.959423 3.959407 2.356173 3.382761 18 C 3.527513 3.995759 3.495514 3.912497 3.802437 19 H 4.194192 4.752912 4.127920 4.966606 4.727716 20 H 4.197835 4.759320 4.134341 3.343741 2.979761 21 C 2.191573 3.495514 3.995759 4.166534 4.319717 22 H 2.504981 4.127926 4.752925 5.263741 5.345474 23 H 2.507883 4.134336 4.759307 3.771555 3.887227 11 12 13 14 15 11 C 0.000000 12 H 1.090226 0.000000 13 C 2.303714 3.379178 0.000000 14 C 1.497277 2.268038 2.272705 0.000000 15 O 2.506942 2.925842 3.403850 1.216796 0.000000 16 O 3.504552 4.564775 1.216796 3.403850 4.446509 17 O 2.356173 3.382761 1.409215 1.409215 2.241682 18 C 4.166544 4.319730 4.545891 4.911584 5.697643 19 H 5.263754 5.345493 5.594063 6.034572 6.793845 20 H 3.771584 3.887261 4.221358 4.790578 5.720426 21 C 3.912492 3.802431 4.911577 4.545890 5.069181 22 H 4.966595 4.727701 6.034565 5.594061 6.011178 23 H 3.343720 2.979745 4.790553 4.221345 4.763078 16 17 18 19 20 16 O 0.000000 17 O 2.241682 0.000000 18 C 5.069177 5.110037 0.000000 19 H 6.011174 6.207287 1.125519 0.000000 20 H 4.763082 5.003457 1.125513 1.801104 0.000000 21 C 5.697634 5.110035 1.521757 2.167189 2.168301 22 H 6.793840 6.207287 2.167188 2.253916 2.886390 23 H 5.720399 5.003440 2.168301 2.886400 2.257094 21 22 23 21 C 0.000000 22 H 1.125519 0.000000 23 H 1.125514 1.801104 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): 1.1135377 0.5842813 0.5009287 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.5179496602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.931144883683E-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 0.000306916 -0.000001724 0.000141077 2 6 0.000306925 0.000001724 0.000141083 3 6 0.000360919 -0.000001012 0.000176008 4 6 0.000360907 0.000001012 0.000176000 5 1 0.000025350 -0.000000093 0.000011484 6 1 0.000025352 0.000000093 0.000011485 7 1 0.000034203 0.000000265 0.000016431 8 1 0.000034200 -0.000000265 0.000016430 9 6 -0.000372913 0.000001662 -0.000194024 10 1 -0.000039993 -0.000001821 -0.000018670 11 6 -0.000372922 -0.000001660 -0.000194031 12 1 -0.000039994 0.000001821 -0.000018671 13 6 -0.000239217 -0.000001763 -0.000108273 14 6 -0.000239217 0.000001760 -0.000108282 15 8 -0.000265248 0.000001943 -0.000107959 16 8 -0.000265254 -0.000001940 -0.000107968 17 8 -0.000205064 0.000000001 -0.000070967 18 6 0.000254130 0.000000530 0.000103867 19 1 0.000020661 -0.000000295 0.000004581 20 1 0.000017756 -0.000000058 0.000010989 21 6 0.000254099 -0.000000533 0.000103846 22 1 0.000020655 0.000000292 0.000004573 23 1 0.000017748 0.000000062 0.000010991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372922 RMS 0.000143151 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 = 0.003098590 at pt 190 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 14.75220 # 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 2.029432 1.409095 0.715049 2 6 0 2.029443 -1.409099 0.715034 3 6 0 1.369595 -0.724160 1.662020 4 6 0 1.369587 0.724142 1.662026 5 1 0 2.039043 2.510358 0.706223 6 1 0 2.039064 -2.510362 0.706199 7 1 0 0.811797 -1.231312 2.463918 8 1 0 0.811781 1.231280 2.463926 9 6 0 -0.935730 0.674361 -1.623131 10 1 0 -0.454974 1.380504 -2.300499 11 6 0 -0.935730 -0.674359 -1.623132 12 1 0 -0.454975 -1.380501 -2.300501 13 6 0 -1.750776 1.136352 -0.455179 14 6 0 -1.750777 -1.136350 -0.455180 15 8 0 -2.058559 -2.223258 -0.002990 16 8 0 -2.058557 2.223260 -0.002988 17 8 0 -2.235242 0.000001 0.222958 18 6 0 2.795357 0.760882 -0.375548 19 1 0 3.858219 1.126922 -0.319394 20 1 0 2.386485 1.128597 -1.357553 21 6 0 2.795354 -0.760869 -0.375562 22 1 0 3.858216 -1.126914 -0.319432 23 1 0 2.386464 -1.128564 -1.357567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818195 0.000000 3 C 2.425473 1.342133 0.000000 4 C 1.342133 2.425473 1.448302 0.000000 5 H 1.101340 3.919479 3.438578 2.133612 0.000000 6 H 3.919479 1.101340 2.133612 3.438578 5.020720 7 H 3.393071 2.138426 1.100628 2.185854 4.312275 8 H 2.138426 3.393071 2.185854 1.100628 2.496344 9 C 3.846961 4.312780 4.250012 4.013630 4.200720 10 H 3.907253 4.800797 4.843575 4.411512 4.066580 11 C 4.312778 3.846962 4.013630 4.250006 4.941416 12 H 4.800798 3.907249 4.411508 4.843569 5.513556 13 C 3.966585 4.705186 4.204849 3.793302 4.195173 14 C 4.705179 3.966592 3.793304 4.204838 5.386100 15 O 5.515546 4.229677 4.095337 4.817845 6.300829 16 O 4.229668 5.515554 4.817859 4.095339 4.168421 17 O 4.518312 4.518322 3.948437 3.948429 4.980457 18 C 1.481966 2.546530 2.896520 2.487142 2.191553 19 H 2.119942 3.293307 3.680456 3.206485 2.505032 20 H 2.121755 3.295906 3.685728 3.211778 2.507818 21 C 2.546530 1.481966 2.487142 2.896521 3.527491 22 H 3.293318 2.119943 3.206492 3.680469 4.194175 23 H 3.295895 2.121754 3.211770 3.685715 4.197819 6 7 8 9 10 6 H 0.000000 7 H 2.496344 0.000000 8 H 4.312275 2.462592 0.000000 9 C 4.941421 4.836260 4.479731 0.000000 10 H 5.513556 5.579065 4.932210 1.090226 0.000000 11 C 4.200725 4.479735 4.836249 1.348720 2.216397 12 H 4.066578 4.932206 5.579054 2.216397 2.761005 13 C 5.386113 4.549037 3.885471 1.497280 2.268021 14 C 4.195189 3.885478 4.549018 2.303711 3.379181 15 O 4.168440 3.912612 5.124292 3.504540 4.564771 16 O 6.300843 5.124317 3.912612 2.506929 2.925795 17 O 4.980475 3.977748 3.977730 2.356170 3.382747 18 C 3.527491 3.995737 3.495492 3.935094 3.828058 19 H 4.194163 4.752766 4.127778 4.988636 4.753180 20 H 4.197832 4.759459 4.134482 3.363625 3.004412 21 C 2.191553 3.495492 3.995737 4.187756 4.342292 22 H 2.505026 4.127784 4.752781 5.284519 5.367996 23 H 2.507824 4.134475 4.759444 3.789200 3.906190 11 12 13 14 15 11 C 0.000000 12 H 1.090226 0.000000 13 C 2.303711 3.379181 0.000000 14 C 1.497280 2.268021 2.272702 0.000000 15 O 2.506929 2.925795 3.403849 1.216789 0.000000 16 O 3.504540 4.564771 1.216789 3.403849 4.446519 17 O 2.356170 3.382747 1.409209 1.409209 2.241685 18 C 4.187768 4.342306 4.562307 4.926781 5.710026 19 H 5.284534 5.368016 5.610646 6.049932 6.806767 20 H 3.789234 3.906228 4.234532 4.802207 5.729588 21 C 3.935087 3.828051 4.926773 4.562306 5.083096 22 H 4.988623 4.753162 6.049925 5.610643 6.025805 23 H 3.363600 3.004392 4.802177 4.234516 4.774040 16 17 18 19 20 16 O 0.000000 17 O 2.241685 0.000000 18 C 5.083093 5.122897 0.000000 19 H 6.025803 6.220479 1.125528 0.000000 20 H 4.774047 5.013192 1.125489 1.801049 0.000000 21 C 5.710017 5.122894 1.521751 2.167162 2.168308 22 H 6.806761 6.220478 2.167162 2.253836 2.886350 23 H 5.729557 5.013171 2.168309 2.886362 2.257161 21 22 23 21 C 0.000000 22 H 1.125528 0.000000 23 H 1.125489 1.801049 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): 1.1124456 0.5796642 0.4977500 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0190590206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.932022706772E-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 0.000289859 -0.000001235 0.000129078 2 6 0.000289868 0.000001235 0.000129083 3 6 0.000331778 -0.000000698 0.000156276 4 6 0.000331763 0.000000697 0.000156264 5 1 0.000023945 -0.000000058 0.000010519 6 1 0.000023948 0.000000058 0.000010521 7 1 0.000030803 0.000000178 0.000014434 8 1 0.000030799 -0.000000177 0.000014432 9 6 -0.000350437 0.000001607 -0.000178079 10 1 -0.000037483 -0.000001765 -0.000016999 11 6 -0.000350425 -0.000001606 -0.000178071 12 1 -0.000037482 0.000001765 -0.000016998 13 6 -0.000226625 -0.000001641 -0.000099663 14 6 -0.000226620 0.000001646 -0.000099652 15 8 -0.000252157 0.000001948 -0.000099098 16 8 -0.000252158 -0.000001950 -0.000099092 17 8 -0.000197006 -0.000000001 -0.000066063 18 6 0.000250078 0.000000331 0.000101087 19 1 0.000020561 -0.000000225 0.000005419 20 1 0.000018201 -0.000000006 0.000010064 21 6 0.000250043 -0.000000334 0.000101063 22 1 0.000020554 0.000000221 0.000005409 23 1 0.000018191 0.000000010 0.000010066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350437 RMS 0.000134396 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 = 0.003069088 at pt 190 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.01102 # 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 2.039545 1.409086 0.719463 2 6 0 2.039556 -1.409090 0.719448 3 6 0 1.380973 -0.724157 1.667309 4 6 0 1.380965 0.724138 1.667315 5 1 0 2.048995 2.510343 0.710509 6 1 0 2.049018 -2.510347 0.710485 7 1 0 0.824141 -1.231309 2.469864 8 1 0 0.824124 1.231278 2.469872 9 6 0 -0.947815 0.674358 -1.629382 10 1 0 -0.469713 1.380527 -2.308598 11 6 0 -0.947816 -0.674356 -1.629382 12 1 0 -0.469713 -1.380524 -2.308599 13 6 0 -1.758727 1.136351 -0.458553 14 6 0 -1.758728 -1.136348 -0.458554 15 8 0 -2.065198 -2.223263 -0.005505 16 8 0 -2.065196 2.223265 -0.005503 17 8 0 -2.240571 0.000001 0.221442 18 6 0 2.804248 0.760879 -0.371986 19 1 0 3.867189 1.126883 -0.316927 20 1 0 2.394445 1.128630 -1.353562 21 6 0 2.804244 -0.760866 -0.372001 22 1 0 3.867183 -1.126877 -0.316970 23 1 0 2.394419 -1.128595 -1.353576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818175 0.000000 3 C 2.425460 1.342127 0.000000 4 C 1.342127 2.425460 1.448295 0.000000 5 H 1.101334 3.919454 3.438562 2.133605 0.000000 6 H 3.919454 1.101334 2.133605 3.438562 5.020690 7 H 3.393051 2.138410 1.100618 2.185843 4.312257 8 H 2.138410 3.393051 2.185843 1.100618 2.496333 9 C 3.870558 4.333837 4.271683 4.036571 4.222180 10 H 3.932727 4.821562 4.864419 4.434382 4.090890 11 C 4.333835 3.870559 4.036572 4.271676 4.959664 12 H 4.821562 3.932724 4.434377 4.864412 5.531523 13 C 3.986098 4.721643 4.223565 3.814041 4.213468 14 C 4.721635 3.986106 3.814043 4.223554 5.400354 15 O 5.528874 4.247051 4.113602 4.833378 6.312392 16 O 4.247042 5.528883 4.833392 4.113603 4.185888 17 O 4.533535 4.533546 3.966172 3.966163 4.994135 18 C 1.481959 2.546517 2.896510 2.487133 2.191535 19 H 2.119911 3.293246 3.680327 3.206357 2.505078 20 H 2.121801 3.295958 3.685866 3.211923 2.507759 21 C 2.546517 1.481959 2.487133 2.896510 3.527469 22 H 3.293259 2.119912 3.206367 3.680343 4.194149 23 H 3.295945 2.121800 3.211914 3.685851 4.197813 6 7 8 9 10 6 H 0.000000 7 H 2.496333 0.000000 8 H 4.312257 2.462586 0.000000 9 C 4.959671 4.855431 4.500423 0.000000 10 H 5.531525 5.597271 4.952783 1.090225 0.000000 11 C 4.222186 4.500428 4.855418 1.348714 2.216407 12 H 4.090889 4.952780 5.597258 2.216407 2.761051 13 C 5.400368 4.566470 3.905868 1.497282 2.268005 14 C 4.213485 3.905876 4.566449 2.303709 3.379184 15 O 4.185909 3.931883 5.139019 3.504529 4.564768 16 O 6.312406 5.139046 3.931881 2.506917 2.925751 17 O 4.994155 3.995496 3.995477 2.356167 3.382734 18 C 3.527469 3.995716 3.495471 3.958094 3.853991 19 H 4.194134 4.752622 4.127637 5.011146 4.779101 20 H 4.197828 4.759596 4.134621 3.384249 3.029677 21 C 2.191535 3.495471 3.995717 4.209373 4.365176 22 H 2.505071 4.127645 4.752640 5.305760 5.390948 23 H 2.507766 4.134613 4.759578 3.807524 3.925686 11 12 13 14 15 11 C 0.000000 12 H 1.090225 0.000000 13 C 2.303709 3.379184 0.000000 14 C 1.497282 2.268005 2.272699 0.000000 15 O 2.506917 2.925751 3.403848 1.216783 0.000000 16 O 3.504529 4.564768 1.216783 3.403848 4.446527 17 O 2.356167 3.382734 1.409204 1.409204 2.241687 18 C 4.209385 4.365192 4.579216 4.942440 5.722841 19 H 5.305777 5.390971 5.627707 6.065741 6.820093 20 H 3.807563 3.925729 4.248522 4.814562 5.739412 21 C 3.958085 3.853982 4.942431 4.579213 5.097488 22 H 5.011129 4.779079 6.065733 5.627701 6.040879 23 H 3.384219 3.029652 4.814527 4.248500 4.785789 16 17 18 19 20 16 O 0.000000 17 O 2.241687 0.000000 18 C 5.097486 5.136272 0.000000 19 H 6.040880 6.234135 1.125537 0.000000 20 H 4.785800 5.023725 1.125465 1.800997 0.000000 21 C 5.722831 5.136268 1.521745 2.167137 2.168315 22 H 6.820087 6.234132 2.167137 2.253759 2.886311 23 H 5.739376 5.023698 2.168316 2.886326 2.257225 21 22 23 21 C 0.000000 22 H 1.125537 0.000000 23 H 1.125465 1.800997 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): 1.1114480 0.5750750 0.4945602 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5227547817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.932846661582E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 0.000273816 -0.000000802 0.000117911 2 6 0.000273831 0.000000803 0.000117920 3 6 0.000304324 -0.000000417 0.000137845 4 6 0.000304307 0.000000416 0.000137833 5 1 0.000022632 -0.000000028 0.000009624 6 1 0.000022635 0.000000027 0.000009626 7 1 0.000027607 0.000000101 0.000012555 8 1 0.000027603 -0.000000100 0.000012553 9 6 -0.000329624 0.000001558 -0.000163458 10 1 -0.000035166 -0.000001714 -0.000015473 11 6 -0.000329633 -0.000001556 -0.000163465 12 1 -0.000035167 0.000001714 -0.000015474 13 6 -0.000214734 -0.000001535 -0.000091613 14 6 -0.000214733 0.000001531 -0.000091620 15 8 -0.000239625 0.000001964 -0.000090711 16 8 -0.000239632 -0.000001961 -0.000090718 17 8 -0.000189027 0.000000001 -0.000061226 18 6 0.000246262 0.000000161 0.000098536 19 1 0.000020441 -0.000000164 0.000006205 20 1 0.000018622 0.000000038 0.000009224 21 6 0.000246218 -0.000000165 0.000098506 22 1 0.000020434 0.000000159 0.000006193 23 1 0.000018610 -0.000000032 0.000009226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329633 RMS 0.000126262 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 = 0.003084476 at pt 190 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.26984 # 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 2.049712 1.409076 0.723756 2 6 0 2.049723 -1.409080 0.723742 3 6 0 1.392078 -0.724153 1.672249 4 6 0 1.392069 0.724135 1.672255 5 1 0 2.059009 2.510329 0.714681 6 1 0 2.059033 -2.510332 0.714659 7 1 0 0.835940 -1.231306 2.475272 8 1 0 0.835920 1.231275 2.475278 9 6 0 -0.959917 0.674356 -1.635497 10 1 0 -0.484432 1.380549 -2.316521 11 6 0 -0.959917 -0.674353 -1.635497 12 1 0 -0.484432 -1.380546 -2.316522 13 6 0 -1.766748 1.136349 -0.461849 14 6 0 -1.766748 -1.136347 -0.461850 15 8 0 -2.071913 -2.223266 -0.007950 16 8 0 -2.071912 2.223268 -0.007947 17 8 0 -2.246012 0.000001 0.219959 18 6 0 2.813563 0.760877 -0.368284 19 1 0 3.876563 1.126845 -0.313960 20 1 0 2.403157 1.128661 -1.349568 21 6 0 2.813557 -0.760863 -0.368300 22 1 0 3.876555 -1.126841 -0.314008 23 1 0 2.403125 -1.128624 -1.349583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818156 0.000000 3 C 2.425447 1.342121 0.000000 4 C 1.342121 2.425447 1.448288 0.000000 5 H 1.101329 3.919430 3.438547 2.133599 0.000000 6 H 3.919430 1.101329 2.133599 3.438547 5.020661 7 H 3.393032 2.138395 1.100608 2.185833 4.312239 8 H 2.138395 3.393033 2.185833 1.100608 2.496322 9 C 3.894067 4.354842 4.292889 4.059007 4.243589 10 H 3.958028 4.842228 4.884808 4.456733 4.115055 11 C 4.354839 3.894069 4.059008 4.292881 4.977896 12 H 4.842228 3.958026 4.456730 4.884801 5.549432 13 C 4.005671 4.738174 4.241936 3.834376 4.231838 14 C 4.738165 4.005679 3.834380 4.241925 5.414692 15 O 5.542301 4.264524 4.131542 4.848653 6.324052 16 O 4.264514 5.542310 4.848668 4.131543 4.203463 17 O 4.548906 4.548917 3.983621 3.983612 5.007963 18 C 1.481952 2.546504 2.896500 2.487126 2.191517 19 H 2.119880 3.293187 3.680202 3.206234 2.505121 20 H 2.121846 3.296007 3.685998 3.212064 2.507702 21 C 2.546504 1.481952 2.487126 2.896500 3.527448 22 H 3.293203 2.119882 3.206245 3.680221 4.194124 23 H 3.295991 2.121844 3.212053 3.685980 4.197806 6 7 8 9 10 6 H 0.000000 7 H 2.496322 0.000000 8 H 4.312239 2.462580 0.000000 9 C 4.977904 4.873917 4.520361 0.000000 10 H 5.549435 5.614842 4.972620 1.090225 0.000000 11 C 4.243597 4.520368 4.873902 1.348709 2.216417 12 H 4.115057 4.972620 5.614828 2.216417 2.761095 13 C 5.414707 4.583280 3.925507 1.497285 2.267989 14 C 4.231856 3.925518 4.583257 2.303707 3.379187 15 O 4.203485 3.950441 5.153229 3.504520 4.564766 16 O 6.324068 5.153258 3.950436 2.506906 2.925711 17 O 5.007984 4.012603 4.012581 2.356164 3.382722 18 C 3.527448 3.995697 3.495453 3.981516 3.880257 19 H 4.194106 4.752481 4.127500 5.034158 4.805507 20 H 4.197824 4.759729 4.134756 3.405645 3.055588 21 C 2.191517 3.495453 3.995697 4.231400 4.388387 22 H 2.505113 4.127510 4.752503 5.327486 5.414358 23 H 2.507710 4.134747 4.759707 3.826556 3.945745 11 12 13 14 15 11 C 0.000000 12 H 1.090225 0.000000 13 C 2.303707 3.379187 0.000000 14 C 1.497285 2.267989 2.272697 0.000000 15 O 2.506906 2.925711 3.403846 1.216776 0.000000 16 O 3.504520 4.564766 1.216776 3.403846 4.446535 17 O 2.356164 3.382722 1.409200 1.409200 2.241689 18 C 4.231415 4.388405 4.596627 4.958575 5.736099 19 H 5.327506 5.414383 5.645256 6.082012 6.833832 20 H 3.826602 3.945794 4.263356 4.827672 5.749923 21 C 3.981505 3.880246 4.958564 4.596622 5.112367 22 H 5.034138 4.805480 6.082002 5.645248 6.056410 23 H 3.405608 3.055556 4.827630 4.263329 4.798353 16 17 18 19 20 16 O 0.000000 17 O 2.241689 0.000000 18 C 5.112367 5.150171 0.000000 19 H 6.056413 6.248261 1.125546 0.000000 20 H 4.798370 5.035083 1.125441 1.800948 0.000000 21 C 5.736088 5.150165 1.521740 2.167113 2.168321 22 H 6.833825 6.248257 2.167112 2.253686 2.886274 23 H 5.749880 5.035050 2.168322 2.886291 2.257285 21 22 23 21 C 0.000000 22 H 1.125545 0.000000 23 H 1.125441 1.800948 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): 1.1105460 0.5705167 0.4913621 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0293601711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.933620761770E-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=3.52D-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 0.000258742 -0.000000448 0.000107555 2 6 0.000258757 0.000000447 0.000107566 3 6 0.000278559 -0.000000187 0.000120674 4 6 0.000278535 0.000000187 0.000120657 5 1 0.000021399 -0.000000003 0.000008792 6 1 0.000021403 0.000000002 0.000008795 7 1 0.000024627 0.000000040 0.000010780 8 1 0.000024622 -0.000000040 0.000010777 9 6 -0.000310369 0.000001513 -0.000150079 10 1 -0.000033028 -0.000001666 -0.000014081 11 6 -0.000310359 -0.000001512 -0.000150072 12 1 -0.000033026 0.000001666 -0.000014079 13 6 -0.000203519 -0.000001426 -0.000084133 14 6 -0.000203514 0.000001430 -0.000084125 15 8 -0.000227663 0.000001980 -0.000082838 16 8 -0.000227666 -0.000001982 -0.000082835 17 8 -0.000181163 -0.000000001 -0.000056503 18 6 0.000242575 0.000000033 0.000096182 19 1 0.000020278 -0.000000116 0.000006934 20 1 0.000019016 0.000000068 0.000008482 21 6 0.000242522 -0.000000037 0.000096146 22 1 0.000020270 0.000000111 0.000006919 23 1 0.000019001 -0.000000062 0.000008484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310369 RMS 0.000118718 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 = 0.003144413 at pt 143 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.52866 # 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 2.059924 1.409067 0.727921 2 6 0 2.059937 -1.409071 0.727908 3 6 0 1.402880 -0.724150 1.676821 4 6 0 1.402871 0.724131 1.676825 5 1 0 2.069077 2.510315 0.718734 6 1 0 2.069103 -2.510318 0.718713 7 1 0 0.847150 -1.231303 2.480113 8 1 0 0.847128 1.231272 2.480117 9 6 0 -0.972034 0.674353 -1.641475 10 1 0 -0.499131 1.380570 -2.324271 11 6 0 -0.972034 -0.674350 -1.641476 12 1 0 -0.499131 -1.380567 -2.324272 13 6 0 -1.774831 1.136349 -0.465063 14 6 0 -1.774831 -1.136346 -0.465064 15 8 0 -2.078698 -2.223269 -0.010317 16 8 0 -2.078697 2.223271 -0.010315 17 8 0 -2.251554 0.000001 0.218518 18 6 0 2.823315 0.760874 -0.364436 19 1 0 3.886353 1.126808 -0.310470 20 1 0 2.412649 1.128690 -1.345574 21 6 0 2.823306 -0.760861 -0.364454 22 1 0 3.886342 -1.126808 -0.310526 23 1 0 2.412608 -1.128650 -1.345589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818138 0.000000 3 C 2.425435 1.342116 0.000000 4 C 1.342116 2.425435 1.448282 0.000000 5 H 1.101324 3.919407 3.438533 2.133593 0.000000 6 H 3.919407 1.101324 2.133593 3.438533 5.020633 7 H 3.393015 2.138381 1.100599 2.185822 4.312222 8 H 2.138381 3.393015 2.185822 1.100599 2.496313 9 C 3.917475 4.375783 4.313597 4.080903 4.264938 10 H 3.983147 4.862790 4.904715 4.478537 4.139070 11 C 4.375779 3.917478 4.080905 4.313588 4.996102 12 H 4.862788 3.983145 4.478535 4.904706 5.567274 13 C 4.025287 4.754764 4.259926 3.854270 4.250269 14 C 4.754755 4.025296 3.854274 4.259913 5.429102 15 O 5.555813 4.282078 4.149118 4.863634 6.335800 16 O 4.282068 5.555823 4.863650 4.149117 4.221129 17 O 4.564407 4.564418 4.000742 4.000731 5.021927 18 C 1.481946 2.546492 2.896491 2.487118 2.191500 19 H 2.119851 3.293131 3.680083 3.206115 2.505163 20 H 2.121888 3.296053 3.686125 3.212198 2.507647 21 C 2.546492 1.481946 2.487118 2.896491 3.527428 22 H 3.293150 2.119852 3.206129 3.680105 4.194102 23 H 3.296034 2.121886 3.212185 3.686103 4.197798 6 7 8 9 10 6 H 0.000000 7 H 2.496313 0.000000 8 H 4.312222 2.462574 0.000000 9 C 4.996112 4.891671 4.539496 0.000000 10 H 5.567279 5.631737 4.991678 1.090225 0.000000 11 C 4.264948 4.539506 4.891653 1.348704 2.216426 12 H 4.139073 4.991680 5.631720 2.216426 2.761137 13 C 5.429119 4.599415 3.944333 1.497287 2.267975 14 C 4.250290 3.944347 4.599389 2.303706 3.379191 15 O 4.221153 3.968227 5.166872 3.504511 4.564764 16 O 6.335818 5.166903 3.968219 2.506897 2.925674 17 O 5.021950 4.029006 4.028981 2.356161 3.382711 18 C 3.527428 3.995679 3.495435 4.005370 3.906869 19 H 4.194080 4.752346 4.127369 5.057689 4.832418 20 H 4.197819 4.759856 4.134887 3.427835 3.082167 21 C 2.191500 3.495435 3.995679 4.253849 4.411938 22 H 2.505153 4.127381 4.752373 5.349712 5.438243 23 H 2.507657 4.134875 4.759830 3.846319 3.966387 11 12 13 14 15 11 C 0.000000 12 H 1.090225 0.000000 13 C 2.303706 3.379191 0.000000 14 C 1.497287 2.267975 2.272695 0.000000 15 O 2.506897 2.925674 3.403845 1.216771 0.000000 16 O 3.504511 4.564764 1.216771 3.403845 4.446540 17 O 2.356161 3.382711 1.409196 1.409196 2.241690 18 C 4.253865 4.411958 4.614548 4.975190 5.749803 19 H 5.349736 5.438272 5.663303 6.098752 6.847988 20 H 3.846373 3.966444 4.279059 4.841557 5.761140 21 C 4.005356 3.906854 4.975177 4.614540 5.127738 22 H 5.057663 4.832384 6.098741 5.663290 6.072401 23 H 3.427789 3.082127 4.841507 4.279022 4.811754 16 17 18 19 20 16 O 0.000000 17 O 2.241690 0.000000 18 C 5.127740 5.164597 0.000000 19 H 6.072408 6.262861 1.125554 0.000000 20 H 4.811778 5.047287 1.125419 1.800902 0.000000 21 C 5.749790 5.164588 1.521735 2.167090 2.168326 22 H 6.847981 6.262855 2.167089 2.253616 2.886237 23 H 5.761089 5.047246 2.168327 2.886258 2.257340 21 22 23 21 C 0.000000 22 H 1.125554 0.000000 23 H 1.125419 1.800903 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): 1.1097402 0.5659930 0.4881593 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.5392485223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.934348791915E-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 0.000244559 -0.000000195 0.000097976 2 6 0.000244580 0.000000194 0.000097992 3 6 0.000254478 -0.000000019 0.000104714 4 6 0.000254452 0.000000020 0.000104695 5 1 0.000020243 0.000000015 0.000008023 6 1 0.000020249 -0.000000015 0.000008027 7 1 0.000021873 -0.000000002 0.000009095 8 1 0.000021866 0.000000002 0.000009090 9 6 -0.000292483 0.000001471 -0.000137803 10 1 -0.000031047 -0.000001621 -0.000012807 11 6 -0.000292489 -0.000001469 -0.000137809 12 1 -0.000031047 0.000001620 -0.000012808 13 6 -0.000192934 -0.000001334 -0.000077164 14 6 -0.000192934 0.000001332 -0.000077170 15 8 -0.000216256 0.000002001 -0.000075462 16 8 -0.000216266 -0.000001999 -0.000075470 17 8 -0.000173459 0.000000001 -0.000051943 18 6 0.000238924 -0.000000045 0.000093993 19 1 0.000020049 -0.000000084 0.000007600 20 1 0.000019380 0.000000085 0.000007850 21 6 0.000238860 0.000000042 0.000093948 22 1 0.000020040 0.000000076 0.000007583 23 1 0.000019362 -0.000000077 0.000007850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292489 RMS 0.000111729 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 = 0.003236091 at pt 143 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.78748 # 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 2.070174 1.409058 0.731953 2 6 0 2.070187 -1.409062 0.731940 3 6 0 1.413357 -0.724147 1.681006 4 6 0 1.413346 0.724128 1.681010 5 1 0 2.079194 2.510301 0.722662 6 1 0 2.079223 -2.510305 0.722643 7 1 0 0.857735 -1.231299 2.484362 8 1 0 0.857710 1.231268 2.484364 9 6 0 -0.984160 0.674351 -1.647314 10 1 0 -0.513806 1.380590 -2.331846 11 6 0 -0.984161 -0.674348 -1.647315 12 1 0 -0.513806 -1.380587 -2.331847 13 6 0 -1.782971 1.136348 -0.468189 14 6 0 -1.782971 -1.136346 -0.468190 15 8 0 -2.085543 -2.223271 -0.012601 16 8 0 -2.085542 2.223273 -0.012599 17 8 0 -2.257190 0.000001 0.217125 18 6 0 2.833510 0.760871 -0.360438 19 1 0 3.896566 1.126774 -0.306439 20 1 0 2.422939 1.128716 -1.341581 21 6 0 2.833498 -0.760858 -0.360458 22 1 0 3.896550 -1.126778 -0.306506 23 1 0 2.422887 -1.128672 -1.341596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818121 0.000000 3 C 2.425423 1.342111 0.000000 4 C 1.342111 2.425423 1.448275 0.000000 5 H 1.101319 3.919385 3.438520 2.133588 0.000000 6 H 3.919385 1.101319 2.133588 3.438520 5.020606 7 H 3.392998 2.138369 1.100590 2.185812 4.312206 8 H 2.138369 3.392998 2.185812 1.100590 2.496305 9 C 3.940770 4.396647 4.333775 4.102226 4.286215 10 H 4.008070 4.883233 4.924110 4.499763 4.162921 11 C 4.396641 3.940774 4.102230 4.333765 5.014272 12 H 4.883230 4.008069 4.499762 4.924099 5.585040 13 C 4.044927 4.771399 4.277498 3.873683 4.268745 14 C 4.771389 4.044937 3.873688 4.277483 5.443572 15 O 5.569395 4.299695 4.166291 4.878289 6.347626 16 O 4.299684 5.569406 4.878307 4.166289 4.238870 17 O 4.580019 4.580031 4.017493 4.017481 5.036010 18 C 1.481940 2.546481 2.896482 2.487112 2.191484 19 H 2.119823 3.293076 3.679969 3.206004 2.505202 20 H 2.121927 3.296095 3.686244 3.212324 2.507596 21 C 2.546481 1.481940 2.487112 2.896483 3.527408 22 H 3.293100 2.119825 3.206020 3.679997 4.194081 23 H 3.296071 2.121925 3.212307 3.686217 4.197787 6 7 8 9 10 6 H 0.000000 7 H 2.496305 0.000000 8 H 4.312206 2.462568 0.000000 9 C 5.014284 4.908649 4.557785 0.000000 10 H 5.585048 5.647916 5.009913 1.090225 0.000000 11 C 4.286229 4.557799 4.908628 1.348699 2.216436 12 H 4.162928 5.009918 5.647895 2.216436 2.761176 13 C 5.443592 4.614828 3.962293 1.497289 2.267962 14 C 4.268769 3.962311 4.614798 2.303705 3.379195 15 O 4.238897 3.985188 5.179905 3.504503 4.564764 16 O 6.347646 5.179939 3.985176 2.506889 2.925641 17 O 5.036036 4.044654 4.044625 2.356159 3.382701 18 C 3.527408 3.995662 3.495419 4.029658 3.933830 19 H 4.194054 4.752217 4.127244 5.081744 4.859843 20 H 4.197813 4.759977 4.135010 3.450833 3.109427 21 C 2.191484 3.495419 3.995663 4.276721 4.435833 22 H 2.505190 4.127259 4.752251 5.372446 5.462613 23 H 2.507608 4.134996 4.759944 3.866824 3.987625 11 12 13 14 15 11 C 0.000000 12 H 1.090225 0.000000 13 C 2.303705 3.379195 0.000000 14 C 1.497289 2.267962 2.272694 0.000000 15 O 2.506889 2.925641 3.403843 1.216765 0.000000 16 O 3.504503 4.564764 1.216765 3.403843 4.446544 17 O 2.356159 3.382701 1.409193 1.409193 2.241690 18 C 4.276741 4.435855 4.632978 4.992288 5.763955 19 H 5.372474 5.462647 5.681847 6.115964 6.862563 20 H 3.866890 3.987693 4.295643 4.856233 5.773077 21 C 4.029640 3.933812 4.992272 4.632967 5.143600 22 H 5.081712 4.859801 6.115949 5.681830 6.088852 23 H 3.450775 3.109376 4.856171 4.295595 4.826004 16 17 18 19 20 16 O 0.000000 17 O 2.241690 0.000000 18 C 5.143606 5.179549 0.000000 19 H 6.088864 6.277933 1.125562 0.000000 20 H 4.826038 5.060353 1.125397 1.800861 0.000000 21 C 5.763940 5.179538 1.521730 2.167069 2.168330 22 H 6.862554 6.277925 2.167068 2.253551 2.886203 23 H 5.773015 5.060300 2.168330 2.886229 2.257389 21 22 23 21 C 0.000000 22 H 1.125561 0.000000 23 H 1.125398 1.800861 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): 1.1090311 0.5615079 0.4849553 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.0528318278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.935034285159E-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 0.000231206 -0.000000061 0.000089143 2 6 0.000231233 0.000000060 0.000089162 3 6 0.000232065 0.000000068 0.000089912 4 6 0.000232042 -0.000000069 0.000089894 5 1 0.000019163 0.000000023 0.000007312 6 1 0.000019167 -0.000000023 0.000007314 7 1 0.000019351 -0.000000019 0.000007486 8 1 0.000019344 0.000000018 0.000007481 9 6 -0.000275856 0.000001429 -0.000126548 10 1 -0.000029203 -0.000001576 -0.000011643 11 6 -0.000275846 -0.000001428 -0.000126540 12 1 -0.000029202 0.000001576 -0.000011642 13 6 -0.000182958 -0.000001243 -0.000070711 14 6 -0.000182941 0.000001246 -0.000070695 15 8 -0.000205424 0.000002015 -0.000068617 16 8 -0.000205415 -0.000002016 -0.000068606 17 8 -0.000165935 -0.000000001 -0.000047575 18 6 0.000235210 -0.000000065 0.000091933 19 1 0.000019732 -0.000000068 0.000008204 20 1 0.000019715 0.000000084 0.000007336 21 6 0.000235136 0.000000064 0.000091883 22 1 0.000019724 0.000000060 0.000008182 23 1 0.000019692 -0.000000077 0.000007335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275856 RMS 0.000105257 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 = 0.003338422 at pt 143 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.04629 # 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 2.080452 1.409050 0.735845 2 6 0 2.080466 -1.409054 0.735833 3 6 0 1.423485 -0.724144 1.684793 4 6 0 1.423472 0.724125 1.684796 5 1 0 2.089351 2.510288 0.726461 6 1 0 2.089383 -2.510292 0.726445 7 1 0 0.867664 -1.231296 2.488000 8 1 0 0.867634 1.231265 2.487999 9 6 0 -0.996291 0.674349 -1.653011 10 1 0 -0.528449 1.380608 -2.339242 11 6 0 -0.996291 -0.674346 -1.653011 12 1 0 -0.528448 -1.380605 -2.339242 13 6 0 -1.791159 1.136348 -0.471222 14 6 0 -1.791159 -1.136345 -0.471223 15 8 0 -2.092442 -2.223272 -0.014798 16 8 0 -2.092441 2.223274 -0.014796 17 8 0 -2.262910 0.000001 0.215788 18 6 0 2.844149 0.760869 -0.356289 19 1 0 3.907202 1.126741 -0.301856 20 1 0 2.434037 1.128740 -1.337591 21 6 0 2.844134 -0.760856 -0.356312 22 1 0 3.907182 -1.126750 -0.301935 23 1 0 2.433973 -1.128691 -1.337606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818103 0.000000 3 C 2.425412 1.342107 0.000000 4 C 1.342107 2.425412 1.448269 0.000000 5 H 1.101314 3.919363 3.438507 2.133583 0.000000 6 H 3.919363 1.101314 2.133583 3.438507 5.020580 7 H 3.392982 2.138359 1.100582 2.185803 4.312191 8 H 2.138359 3.392982 2.185803 1.100582 2.496299 9 C 3.963932 4.417417 4.353393 4.122946 4.307406 10 H 4.032782 4.903543 4.942963 4.520381 4.186596 11 C 4.417410 3.963937 4.122952 4.353381 5.032392 12 H 4.903538 4.032782 4.520381 4.942951 5.602719 13 C 4.064572 4.788061 4.294620 3.892582 4.287250 14 C 4.788049 4.064583 3.892589 4.294604 5.458089 15 O 5.583034 4.317356 4.183030 4.892589 6.359517 16 O 4.317343 5.583046 4.892608 4.183026 4.256668 17 O 4.595723 4.595737 4.033840 4.033826 5.050198 18 C 1.481934 2.546469 2.896475 2.487107 2.191469 19 H 2.119796 3.293025 3.679864 3.205900 2.505238 20 H 2.121963 3.296133 3.686353 3.212440 2.507547 21 C 2.546470 1.481934 2.487107 2.896475 3.527390 22 H 3.293054 2.119799 3.205921 3.679898 4.194061 23 H 3.296104 2.121961 3.212420 3.686320 4.197774 6 7 8 9 10 6 H 0.000000 7 H 2.496299 0.000000 8 H 4.312191 2.462561 0.000000 9 C 5.032408 4.924813 4.575186 0.000000 10 H 5.602730 5.663342 5.027286 1.090225 0.000000 11 C 4.307422 4.575204 4.924787 1.348695 2.216444 12 H 4.186606 5.027295 5.663317 2.216444 2.761213 13 C 5.458112 4.629478 3.979344 1.497291 2.267950 14 C 4.287277 3.979366 4.629444 2.303704 3.379199 15 O 4.256698 4.001280 5.192290 3.504496 4.564763 16 O 6.359539 5.192327 4.001263 2.506883 2.925611 17 O 5.050227 4.059499 4.059465 2.356157 3.382692 18 C 3.527390 3.995647 3.495405 4.054375 3.961136 19 H 4.194029 4.752097 4.127128 5.106321 4.887779 20 H 4.197807 4.760088 4.135126 3.474638 3.137366 21 C 2.191469 3.495405 3.995648 4.300012 4.460067 22 H 2.505223 4.127146 4.752138 5.395684 5.487466 23 H 2.507562 4.135108 4.760049 3.888077 4.009464 11 12 13 14 15 11 C 0.000000 12 H 1.090225 0.000000 13 C 2.303704 3.379199 0.000000 14 C 1.497291 2.267950 2.272693 0.000000 15 O 2.506883 2.925611 3.403842 1.216760 0.000000 16 O 3.504496 4.564763 1.216760 3.403842 4.446546 17 O 2.356157 3.382692 1.409190 1.409190 2.241690 18 C 4.300036 4.460093 4.651911 5.009862 5.778551 19 H 5.395718 5.487506 5.700885 6.133642 6.877552 20 H 3.888156 4.009543 4.313111 4.871703 5.785739 21 C 4.054353 3.961113 5.009843 4.651896 5.159949 22 H 5.106282 4.887727 6.133625 5.700863 6.105759 23 H 3.474567 3.137303 4.871628 4.313052 4.841111 16 17 18 19 20 16 O 0.000000 17 O 2.241690 0.000000 18 C 5.159958 5.195021 0.000000 19 H 6.105776 6.293471 1.125569 0.000000 20 H 4.841156 5.074283 1.125377 1.800823 0.000000 21 C 5.778532 5.195007 1.521725 2.167049 2.168332 22 H 6.877542 6.293459 2.167048 2.253491 2.886169 23 H 5.785665 5.074217 2.168333 2.886201 2.257431 21 22 23 21 C 0.000000 22 H 1.125569 0.000000 23 H 1.125377 1.800823 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): 1.1084188 0.5570653 0.4817542 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5705466930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.935680504798E-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=9.07D-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 0.000218629 -0.000000062 0.000081032 2 6 0.000218657 0.000000061 0.000081055 3 6 0.000211306 0.000000064 0.000076211 4 6 0.000211266 -0.000000064 0.000076185 5 1 0.000018142 0.000000023 0.000006656 6 1 0.000018149 -0.000000024 0.000006662 7 1 0.000017068 -0.000000013 0.000005940 8 1 0.000017060 0.000000012 0.000005934 9 6 -0.000260286 0.000001390 -0.000116169 10 1 -0.000027487 -0.000001531 -0.000010579 11 6 -0.000260309 -0.000001387 -0.000116188 12 1 -0.000027490 0.000001531 -0.000010582 13 6 -0.000173495 -0.000001159 -0.000064710 14 6 -0.000173522 0.000001161 -0.000064736 15 8 -0.000195108 0.000002034 -0.000062230 16 8 -0.000195136 -0.000002035 -0.000062249 17 8 -0.000158679 -0.000000001 -0.000043459 18 6 0.000231361 -0.000000021 0.000089985 19 1 0.000019311 -0.000000075 0.000008731 20 1 0.000020011 0.000000063 0.000006947 21 6 0.000231269 0.000000022 0.000089918 22 1 0.000019303 0.000000062 0.000008703 23 1 0.000019981 -0.000000053 0.000006945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260309 RMS 0.000099261 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 = 0.003435634 at pt 190 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.30510 # 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 2.090747 1.409041 0.739592 2 6 0 2.090763 -1.409045 0.739581 3 6 0 1.433248 -0.724141 1.688171 4 6 0 1.433234 0.724123 1.688172 5 1 0 2.099540 2.510275 0.730127 6 1 0 2.099577 -2.510279 0.730114 7 1 0 0.876914 -1.231292 2.491013 8 1 0 0.876878 1.231261 2.491007 9 6 0 -1.008415 0.674347 -1.658560 10 1 0 -0.543049 1.380625 -2.346454 11 6 0 -1.008415 -0.674344 -1.658561 12 1 0 -0.543049 -1.380622 -2.346455 13 6 0 -1.799387 1.136348 -0.474159 14 6 0 -1.799387 -1.136345 -0.474160 15 8 0 -2.099386 -2.223273 -0.016904 16 8 0 -2.099385 2.223275 -0.016902 17 8 0 -2.268706 0.000001 0.214510 18 6 0 2.855231 0.760867 -0.351988 19 1 0 3.918257 1.126710 -0.296714 20 1 0 2.445946 1.128761 -1.333605 21 6 0 2.855210 -0.760854 -0.352014 22 1 0 3.918230 -1.126727 -0.296810 23 1 0 2.445863 -1.128705 -1.333621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818087 0.000000 3 C 2.425402 1.342103 0.000000 4 C 1.342103 2.425402 1.448264 0.000000 5 H 1.101310 3.919342 3.438495 2.133578 0.000000 6 H 3.919342 1.101310 2.133578 3.438495 5.020555 7 H 3.392967 2.138350 1.100575 2.185793 4.312176 8 H 2.138350 3.392968 2.185793 1.100575 2.496293 9 C 3.986943 4.438075 4.372425 4.143035 4.328492 10 H 4.057261 4.923702 4.961249 4.540362 4.210075 11 C 4.438067 3.986951 4.143044 4.372411 5.050447 12 H 4.923696 4.057264 4.540366 4.961235 5.620295 13 C 4.084201 4.804733 4.311267 3.910939 4.305765 14 C 4.804720 4.084214 3.910949 4.311248 5.472640 15 O 5.596714 4.335042 4.199307 4.906508 6.371461 16 O 4.335028 5.596728 4.906530 4.199301 4.274505 17 O 4.611501 4.611516 4.049756 4.049739 5.064476 18 C 1.481928 2.546459 2.896469 2.487102 2.191454 19 H 2.119772 3.292977 3.679767 3.205805 2.505272 20 H 2.121996 3.296167 3.686453 3.212546 2.507502 21 C 2.546459 1.481928 2.487102 2.896469 3.527372 22 H 3.293014 2.119775 3.205832 3.679810 4.194045 23 H 3.296131 2.121993 3.212520 3.686410 4.197758 6 7 8 9 10 6 H 0.000000 7 H 2.496293 0.000000 8 H 4.312176 2.462553 0.000000 9 C 5.050468 4.940130 4.591665 0.000000 10 H 5.620309 5.677983 5.043761 1.090226 0.000000 11 C 4.328515 4.591690 4.940099 1.348691 2.216453 12 H 4.210092 5.043777 5.677954 2.216453 2.761247 13 C 5.472667 4.643334 3.995449 1.497293 2.267939 14 C 4.305798 3.995479 4.643293 2.303703 3.379203 15 O 4.274541 4.016470 5.203995 3.504491 4.564764 16 O 6.371487 5.204039 4.016446 2.506877 2.925586 17 O 5.064509 4.073509 4.073468 2.356156 3.382684 18 C 3.527372 3.995634 3.495393 4.079507 3.988772 19 H 4.194003 4.751985 4.127021 5.131409 4.916214 20 H 4.197800 4.760191 4.135231 3.499243 3.165974 21 C 2.191454 3.495393 3.995634 4.323710 4.484628 22 H 2.505252 4.127044 4.752037 5.419415 5.512790 23 H 2.507521 4.135209 4.760140 3.910066 4.031893 11 12 13 14 15 11 C 0.000000 12 H 1.090226 0.000000 13 C 2.303703 3.379203 0.000000 14 C 1.497293 2.267939 2.272693 0.000000 15 O 2.506877 2.925586 3.403840 1.216755 0.000000 16 O 3.504491 4.564764 1.216755 3.403841 4.446547 17 O 2.356156 3.382684 1.409187 1.409187 2.241688 18 C 4.323739 4.484660 4.671336 5.027903 5.793582 19 H 5.419458 5.512840 5.720405 6.151778 6.892946 20 H 3.910166 4.031992 4.331462 4.887966 5.799127 21 C 4.079479 3.988743 5.027879 4.671316 5.176774 22 H 5.131359 4.916148 6.151756 5.720375 6.123109 23 H 3.499152 3.165894 4.887871 4.331383 4.857068 16 17 18 19 20 16 O 0.000000 17 O 2.241688 0.000000 18 C 5.176789 5.211004 0.000000 19 H 6.123134 6.309464 1.125576 0.000000 20 H 4.857129 5.089077 1.125359 1.800790 0.000000 21 C 5.793560 5.210985 1.521721 2.167031 2.168332 22 H 6.892935 6.309448 2.167030 2.253437 2.886137 23 H 5.799034 5.088992 2.168333 2.886178 2.257467 21 22 23 21 C 0.000000 22 H 1.125576 0.000000 23 H 1.125359 1.800791 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): 1.1079032 0.5526693 0.4785598 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0928359311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.936290431615E-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=9.08D-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 0.000206740 -0.000000212 0.000073582 2 6 0.000206772 0.000000211 0.000073611 3 6 0.000192173 -0.000000038 0.000063578 4 6 0.000192112 0.000000039 0.000063533 5 1 0.000017185 0.000000011 0.000006048 6 1 0.000017195 -0.000000012 0.000006056 7 1 0.000015023 0.000000025 0.000004451 8 1 0.000015010 -0.000000025 0.000004440 9 6 -0.000245710 0.000001344 -0.000106630 10 1 -0.000025881 -0.000001486 -0.000009611 11 6 -0.000245677 -0.000001342 -0.000106607 12 1 -0.000025877 0.000001487 -0.000009606 13 6 -0.000164596 -0.000001076 -0.000059193 14 6 -0.000164572 0.000001074 -0.000059173 15 8 -0.000185361 0.000002046 -0.000056370 16 8 -0.000185355 -0.000002044 -0.000056357 17 8 -0.000151705 0.000000001 -0.000039600 18 6 0.000227294 0.000000089 0.000088107 19 1 0.000018776 -0.000000102 0.000009190 20 1 0.000020277 0.000000029 0.000006689 21 6 0.000227171 -0.000000087 0.000088021 22 1 0.000018768 0.000000086 0.000009160 23 1 0.000020241 -0.000000017 0.000006680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245710 RMS 0.000093700 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 = 0.003519896 at pt 190 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.56392 # 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 2.101051 1.409033 0.743191 2 6 0 2.101069 -1.409037 0.743182 3 6 0 1.442634 -0.724139 1.691132 4 6 0 1.442616 0.724120 1.691131 5 1 0 2.109752 2.510263 0.733655 6 1 0 2.109795 -2.510267 0.733647 7 1 0 0.885471 -1.231288 2.493391 8 1 0 0.885427 1.231257 2.493380 9 6 0 -1.020521 0.674346 -1.663959 10 1 0 -0.557591 1.380641 -2.353477 11 6 0 -1.020521 -0.674342 -1.663959 12 1 0 -0.557589 -1.380637 -2.353477 13 6 0 -1.807648 1.136348 -0.476997 14 6 0 -1.807648 -1.136346 -0.476997 15 8 0 -2.106369 -2.223272 -0.018916 16 8 0 -2.106369 2.223274 -0.018914 17 8 0 -2.274572 0.000001 0.213294 18 6 0 2.866746 0.760864 -0.347536 19 1 0 3.929722 1.126681 -0.291012 20 1 0 2.458659 1.128780 -1.329625 21 6 0 2.866718 -0.760852 -0.347567 22 1 0 3.929686 -1.126708 -0.291132 23 1 0 2.458551 -1.128714 -1.329642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818071 0.000000 3 C 2.425392 1.342100 0.000000 4 C 1.342100 2.425392 1.448259 0.000000 5 H 1.101306 3.919322 3.438483 2.133574 0.000000 6 H 3.919322 1.101306 2.133574 3.438483 5.020531 7 H 3.392954 2.138342 1.100568 2.185784 4.312162 8 H 2.138342 3.392954 2.185784 1.100568 2.496289 9 C 4.009781 4.458603 4.390846 4.162469 4.349455 10 H 4.081487 4.943691 4.978942 4.559682 4.233338 11 C 4.458591 4.009791 4.162481 4.390828 5.068419 12 H 4.943681 4.081491 4.559687 4.978924 5.637748 13 C 4.103796 4.821400 4.327416 3.928731 4.324274 14 C 4.821384 4.103811 3.928745 4.327393 5.487209 15 O 5.610422 4.352736 4.215103 4.920028 6.383447 16 O 4.352720 5.610438 4.920053 4.215093 4.292365 17 O 4.627336 4.627354 4.065219 4.065199 5.078828 18 C 1.481923 2.546449 2.896463 2.487099 2.191440 19 H 2.119750 3.292932 3.679679 3.205721 2.505301 20 H 2.122025 3.296197 3.686541 3.212640 2.507460 21 C 2.546449 1.481923 2.487099 2.896463 3.527355 22 H 3.292979 2.119753 3.205754 3.679734 4.194032 23 H 3.296150 2.122021 3.212608 3.686488 4.197739 6 7 8 9 10 6 H 0.000000 7 H 2.496289 0.000000 8 H 4.312162 2.462545 0.000000 9 C 5.068447 4.954574 4.607195 0.000000 10 H 5.637770 5.691813 5.059312 1.090227 0.000000 11 C 4.349484 4.607228 4.954534 1.348688 2.216461 12 H 4.233360 5.059334 5.691775 2.216461 2.761278 13 C 5.487242 4.656372 4.010585 1.497295 2.267929 14 C 4.324313 4.010625 4.656322 2.303703 3.379207 15 O 4.292407 4.030735 5.215002 3.504486 4.564765 16 O 6.383479 5.215054 4.030702 2.506873 2.925565 17 O 5.078867 4.086660 4.086609 2.356154 3.382678 18 C 3.527355 3.995621 3.495382 4.105033 4.016715 19 H 4.193979 4.751883 4.126925 5.156986 4.945122 20 H 4.197792 4.760283 4.135326 3.524626 3.195227 21 C 2.191440 3.495382 3.995622 4.347794 4.509497 22 H 2.505276 4.126954 4.751948 5.443620 5.538566 23 H 2.507485 4.135298 4.760219 3.932777 4.054900 11 12 13 14 15 11 C 0.000000 12 H 1.090227 0.000000 13 C 2.303703 3.379207 0.000000 14 C 1.497295 2.267929 2.272694 0.000000 15 O 2.506873 2.925565 3.403839 1.216751 0.000000 16 O 3.504486 4.564765 1.216751 3.403839 4.446547 17 O 2.356154 3.382678 1.409186 1.409186 2.241686 18 C 4.347830 4.509534 4.691237 5.046397 5.809039 19 H 5.443673 5.538625 5.740392 6.170357 6.908735 20 H 3.932903 4.055022 4.350680 4.905012 5.813234 21 C 4.104997 4.016676 5.046367 4.691210 5.194062 22 H 5.156921 4.945036 6.170330 5.740352 6.140889 23 H 3.524509 3.195122 4.904892 4.350576 4.873864 16 17 18 19 20 16 O 0.000000 17 O 2.241686 0.000000 18 C 5.194083 5.227484 0.000000 19 H 6.140924 6.325899 1.125583 0.000000 20 H 4.873947 5.104725 1.125342 1.800763 0.000000 21 C 5.809012 5.227459 1.521716 2.167016 2.168330 22 H 6.908722 6.325878 2.167014 2.253389 2.886106 23 H 5.813117 5.104616 2.168332 2.886158 2.257494 21 22 23 21 C 0.000000 22 H 1.125582 0.000000 23 H 1.125342 1.800763 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): 1.1074837 0.5483236 0.4753761 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6201312626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.936866758797E-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 0.000195495 -0.000000508 0.000066775 2 6 0.000195544 0.000000505 0.000066822 3 6 0.000174586 -0.000000237 0.000051924 4 6 0.000174517 0.000000240 0.000051875 5 1 0.000016282 -0.000000012 0.000005490 6 1 0.000016295 0.000000011 0.000005501 7 1 0.000013216 0.000000090 0.000003012 8 1 0.000013202 -0.000000092 0.000002997 9 6 -0.000231908 0.000001300 -0.000097769 10 1 -0.000024351 -0.000001436 -0.000008710 11 6 -0.000231917 -0.000001297 -0.000097777 12 1 -0.000024351 0.000001435 -0.000008712 13 6 -0.000156138 -0.000001000 -0.000054055 14 6 -0.000156138 0.000001000 -0.000054063 15 8 -0.000176125 0.000002045 -0.000050974 16 8 -0.000176144 -0.000002044 -0.000050987 17 8 -0.000145006 0.000000001 -0.000035993 18 6 0.000222954 0.000000268 0.000086269 19 1 0.000018117 -0.000000148 0.000009576 20 1 0.000020501 -0.000000030 0.000006558 21 6 0.000222806 -0.000000261 0.000086165 22 1 0.000018113 0.000000127 0.000009534 23 1 0.000020452 0.000000043 0.000006544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231917 RMS 0.000088535 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 = 0.003623814 at pt 286 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.82273 # 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 0.746639 2 6 0 2.111375 -1.409030 0.746632 3 6 0 1.451635 -0.724136 1.693675 4 6 0 1.451612 0.724118 1.693670 5 1 0 2.119978 2.510252 0.737044 6 1 0 2.120031 -2.510256 0.737042 7 1 0 0.893330 -1.231284 2.495132 8 1 0 0.893274 1.231253 2.495112 9 6 0 -1.032595 0.674344 -1.669199 10 1 0 -0.572054 1.380655 -2.360302 11 6 0 -1.032595 -0.674341 -1.669199 12 1 0 -0.572052 -1.380651 -2.360302 13 6 0 -1.815934 1.136348 -0.479732 14 6 0 -1.815933 -1.136346 -0.479733 15 8 0 -2.113386 -2.223271 -0.020835 16 8 0 -2.113387 2.223273 -0.020833 17 8 0 -2.280502 0.000001 0.212142 18 6 0 2.878681 0.760862 -0.342937 19 1 0 3.941584 1.126654 -0.284757 20 1 0 2.472162 1.128796 -1.325651 21 6 0 2.878645 -0.760850 -0.342974 22 1 0 3.941535 -1.126693 -0.284907 23 1 0 2.472020 -1.128718 -1.325670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818055 0.000000 3 C 2.425383 1.342097 0.000000 4 C 1.342097 2.425383 1.448254 0.000000 5 H 1.101302 3.919303 3.438472 2.133570 0.000000 6 H 3.919302 1.101302 2.133570 3.438472 5.020507 7 H 3.392940 2.138336 1.100562 2.185776 4.312149 8 H 2.138336 3.392940 2.185776 1.100562 2.496286 9 C 4.032423 4.478977 4.408635 4.181227 4.370272 10 H 4.105430 4.963484 4.996017 4.578314 4.256357 11 C 4.478961 4.032438 4.181243 4.408612 5.086290 12 H 4.963470 4.105439 4.578323 4.995995 5.655060 13 C 4.123338 4.838044 4.343052 3.945943 4.342758 14 C 4.838024 4.123357 3.945962 4.343024 5.501783 15 O 5.624146 4.370424 4.230405 4.933138 6.395466 16 O 4.370405 5.624165 4.933167 4.230391 4.310233 17 O 4.643213 4.643235 4.080216 4.080190 5.093241 18 C 1.481919 2.546439 2.896458 2.487096 2.191427 19 H 2.119730 3.292889 3.679601 3.205646 2.505328 20 H 2.122050 3.296223 3.686619 3.212723 2.507422 21 C 2.546439 1.481919 2.487096 2.896458 3.527339 22 H 3.292950 2.119734 3.205689 3.679672 4.194022 23 H 3.296162 2.122045 3.212680 3.686550 4.197717 6 7 8 9 10 6 H 0.000000 7 H 2.496286 0.000000 8 H 4.312149 2.462537 0.000000 9 C 5.086327 4.968124 4.621754 0.000000 10 H 5.655090 5.704806 5.073909 1.090228 0.000000 11 C 4.370312 4.621799 4.968073 1.348685 2.216468 12 H 4.256390 5.073943 5.704759 2.216468 2.761306 13 C 5.501825 4.668576 4.024737 1.497297 2.267921 14 C 4.342808 4.024791 4.668515 2.303703 3.379212 15 O 4.310285 4.044066 5.225298 3.504481 4.564767 16 O 6.395506 5.225360 4.044019 2.506871 2.925547 17 O 5.093289 4.098941 4.098877 2.356153 3.382672 18 C 3.527339 3.995611 3.495373 4.130925 4.044932 19 H 4.193953 4.751790 4.126840 5.183022 4.974467 20 H 4.197785 4.760365 4.135410 3.550757 3.225087 21 C 2.191427 3.495373 3.995611 4.372237 4.534642 22 H 2.505295 4.126877 4.751875 5.468270 5.564759 23 H 2.507454 4.135373 4.760282 3.956182 4.078457 11 12 13 14 15 11 C 0.000000 12 H 1.090228 0.000000 13 C 2.303703 3.379212 0.000000 14 C 1.497297 2.267921 2.272695 0.000000 15 O 2.506871 2.925547 3.403837 1.216746 0.000000 16 O 3.504481 4.564767 1.216746 3.403837 4.446544 17 O 2.356153 3.382672 1.409184 1.409184 2.241683 18 C 4.372283 4.534689 4.711593 5.065325 5.824907 19 H 5.468337 5.564834 5.760826 6.189361 6.924906 20 H 3.956343 4.078611 4.370744 4.922825 5.828049 21 C 4.130878 4.044882 5.065287 4.711556 5.211797 22 H 5.182938 4.974357 6.189326 5.760772 6.159082 23 H 3.550605 3.224951 4.922671 4.370608 4.891482 16 17 18 19 20 16 O 0.000000 17 O 2.241683 0.000000 18 C 5.211827 5.244445 0.000000 19 H 6.159131 6.342760 1.125589 0.000000 20 H 4.891593 5.121211 1.125326 1.800740 0.000000 21 C 5.824873 5.244411 1.521712 2.167002 2.168327 22 H 6.924889 6.342732 2.167000 2.253347 2.886076 23 H 5.827899 5.121069 2.168329 2.886143 2.257514 21 22 23 21 C 0.000000 22 H 1.125588 0.000000 23 H 1.125327 1.800740 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): 1.1071599 0.5440316 0.4722065 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.1528375026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.937411895267E-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=3.53D-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 0.000184832 -0.000000951 0.000060558 2 6 0.000184893 0.000000948 0.000060623 3 6 0.000158520 -0.000000536 0.000041226 4 6 0.000158434 0.000000540 0.000041163 5 1 0.000015428 -0.000000046 0.000004976 6 1 0.000015442 0.000000044 0.000004988 7 1 0.000011638 0.000000183 0.000001615 8 1 0.000011623 -0.000000186 0.000001596 9 6 -0.000218829 0.000001249 -0.000089558 10 1 -0.000022902 -0.000001381 -0.000007890 11 6 -0.000218819 -0.000001247 -0.000089552 12 1 -0.000022901 0.000001381 -0.000007890 13 6 -0.000148136 -0.000000927 -0.000049326 14 6 -0.000148124 0.000000929 -0.000049315 15 8 -0.000167418 0.000002031 -0.000046057 16 8 -0.000167429 -0.000002032 -0.000046056 17 8 -0.000138649 0.000000000 -0.000032679 18 6 0.000218304 0.000000514 0.000084456 19 1 0.000017335 -0.000000217 0.000009886 20 1 0.000020685 -0.000000106 0.000006551 21 6 0.000218116 -0.000000500 0.000084325 22 1 0.000017337 0.000000188 0.000009833 23 1 0.000020619 0.000000121 0.000006526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218829 RMS 0.000083724 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 = 0.003815309 at pt 286 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.08154 # 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 2.121645 1.409018 0.749933 2 6 0 2.121671 -1.409022 0.749930 3 6 0 1.460247 -0.724134 1.695798 4 6 0 1.460220 0.724115 1.695789 5 1 0 2.130209 2.510240 0.740291 6 1 0 2.130274 -2.510244 0.740299 7 1 0 0.900493 -1.231279 2.496237 8 1 0 0.900422 1.231249 2.496207 9 6 0 -1.044621 0.674343 -1.674275 10 1 0 -0.586418 1.380668 -2.366919 11 6 0 -1.044620 -0.674340 -1.674275 12 1 0 -0.586415 -1.380664 -2.366918 13 6 0 -1.824236 1.136349 -0.482364 14 6 0 -1.824235 -1.136347 -0.482364 15 8 0 -2.120435 -2.223269 -0.022660 16 8 0 -2.120436 2.223271 -0.022659 17 8 0 -2.286495 0.000001 0.211053 18 6 0 2.891021 0.760860 -0.338195 19 1 0 3.953823 1.126628 -0.277958 20 1 0 2.486434 1.128810 -1.321684 21 6 0 2.890973 -0.760848 -0.338241 22 1 0 3.953758 -1.126684 -0.278149 23 1 0 2.486248 -1.128716 -1.321705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818040 0.000000 3 C 2.425375 1.342095 0.000000 4 C 1.342095 2.425375 1.448249 0.000000 5 H 1.101298 3.919284 3.438462 2.133566 0.000000 6 H 3.919284 1.101298 2.133566 3.438462 5.020485 7 H 3.392928 2.138331 1.100557 2.185767 4.312136 8 H 2.138331 3.392928 2.185768 1.100557 2.496284 9 C 4.054845 4.499176 4.425776 4.199290 4.390922 10 H 4.129064 4.983058 5.012454 4.596236 4.279106 11 C 4.499155 4.054865 4.199313 4.425746 5.104039 12 H 4.983038 4.129077 4.596250 5.012424 5.672206 13 C 4.142811 4.854652 4.358167 3.962567 4.361204 14 C 4.854628 4.142835 3.962592 4.358132 5.516350 15 O 5.637877 4.388093 4.245208 4.945830 6.407510 16 O 4.388070 5.637900 4.945865 4.245188 4.328097 17 O 4.659122 4.659148 4.094742 4.094710 5.107706 18 C 1.481914 2.546430 2.896454 2.487094 2.191415 19 H 2.119712 3.292849 3.679531 3.205582 2.505351 20 H 2.122071 3.296245 3.686686 3.212793 2.507386 21 C 2.546430 1.481914 2.487094 2.896455 3.527324 22 H 3.292929 2.119718 3.205638 3.679624 4.194017 23 H 3.296166 2.122065 3.212738 3.686596 4.197689 6 7 8 9 10 6 H 0.000000 7 H 2.496284 0.000000 8 H 4.312136 2.462528 0.000000 9 C 5.104089 4.980767 4.635327 0.000000 10 H 5.672249 5.716945 5.087534 1.090229 0.000000 11 C 4.390975 4.635388 4.980700 1.348683 2.216475 12 H 4.279153 5.087582 5.716883 2.216475 2.761331 13 C 5.516403 4.679944 4.037902 1.497299 2.267914 14 C 4.361266 4.037973 4.679867 2.303703 3.379216 15 O 4.328162 4.056463 5.234880 3.504478 4.564769 16 O 6.407559 5.234956 4.056399 2.506869 2.925533 17 O 5.107766 4.110353 4.110272 2.356152 3.382667 18 C 3.527323 3.995601 3.495366 4.157147 4.073385 19 H 4.193927 4.751706 4.126765 5.209482 5.004206 20 H 4.197778 4.760436 4.135482 3.577598 3.255513 21 C 2.191414 3.495366 3.995602 4.397006 4.560030 22 H 2.505309 4.126814 4.751817 5.493329 5.591330 23 H 2.507428 4.135434 4.760328 3.980246 4.102530 11 12 13 14 15 11 C 0.000000 12 H 1.090229 0.000000 13 C 2.303703 3.379216 0.000000 14 C 1.497299 2.267914 2.272696 0.000000 15 O 2.506869 2.925533 3.403836 1.216743 0.000000 16 O 3.504478 4.564769 1.216743 3.403836 4.446541 17 O 2.356152 3.382667 1.409183 1.409183 2.241680 18 C 4.397065 4.560088 4.732381 5.084666 5.841171 19 H 5.493416 5.591424 5.781682 6.208768 6.941441 20 H 3.980453 4.102727 4.391627 4.941382 5.843555 21 C 4.157085 4.073319 5.084617 4.732331 5.229959 22 H 5.209373 5.004062 6.208723 5.781610 6.177669 23 H 3.577399 3.255334 4.941182 4.391448 4.909897 16 17 18 19 20 16 O 0.000000 17 O 2.241680 0.000000 18 C 5.230001 5.261868 0.000000 19 H 6.177736 6.360030 1.125594 0.000000 20 H 4.910046 5.138515 1.125313 1.800722 0.000000 21 C 5.841128 5.261823 1.521708 2.166991 2.168322 22 H 6.941420 6.359992 2.166989 2.253312 2.886046 23 H 5.843361 5.138328 2.168325 2.886133 2.257526 21 22 23 21 C 0.000000 22 H 1.125593 0.000000 23 H 1.125314 1.800722 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): 1.1069308 0.5397964 0.4690545 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.6913163262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.937927977695E-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=3.53D-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 0.000174706 -0.000001535 0.000054897 2 6 0.000174782 0.000001530 0.000054986 3 6 0.000143893 -0.000000935 0.000031420 4 6 0.000143782 0.000000941 0.000031338 5 1 0.000014618 -0.000000089 0.000004502 6 1 0.000014638 0.000000088 0.000004519 7 1 0.000010285 0.000000302 0.000000266 8 1 0.000010267 -0.000000308 0.000000238 9 6 -0.000206330 0.000001193 -0.000081897 10 1 -0.000021513 -0.000001320 -0.000007135 11 6 -0.000206327 -0.000001190 -0.000081896 12 1 -0.000021513 0.000001320 -0.000007135 13 6 -0.000140530 -0.000000856 -0.000044943 14 6 -0.000140523 0.000000856 -0.000044944 15 8 -0.000159202 0.000002005 -0.000041567 16 8 -0.000159221 -0.000002004 -0.000041578 17 8 -0.000132644 0.000000000 -0.000029645 18 6 0.000213318 0.000000823 0.000082643 19 1 0.000016432 -0.000000306 0.000010122 20 1 0.000020824 -0.000000199 0.000006661 21 6 0.000213076 -0.000000798 0.000082472 22 1 0.000016445 0.000000266 0.000010055 23 1 0.000020738 0.000000215 0.000006621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213318 RMS 0.000079230 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 = 0.004313762 at pt 67 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.34036 # 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 2.131918 1.409011 0.753073 2 6 0 2.131951 -1.409015 0.753075 3 6 0 1.468474 -0.724132 1.697505 4 6 0 1.468439 0.724113 1.697491 5 1 0 2.140437 2.510230 0.743395 6 1 0 2.140519 -2.510234 0.743415 7 1 0 0.906971 -1.231274 2.496713 8 1 0 0.906880 1.231244 2.496668 9 6 0 -1.056580 0.674342 -1.679180 10 1 0 -0.600656 1.380679 -2.373316 11 6 0 -1.056578 -0.674339 -1.679180 12 1 0 -0.600652 -1.380674 -2.373315 13 6 0 -1.832550 1.136350 -0.484891 14 6 0 -1.832548 -1.136348 -0.484891 15 8 0 -2.127512 -2.223267 -0.024395 16 8 0 -2.127514 2.223269 -0.024394 17 8 0 -2.292548 0.000001 0.210024 18 6 0 2.903747 0.760858 -0.333314 19 1 0 3.966421 1.126602 -0.270628 20 1 0 2.501449 1.128824 -1.317723 21 6 0 2.903682 -0.760846 -0.333372 22 1 0 3.966335 -1.126682 -0.270876 23 1 0 2.501202 -1.128707 -1.317747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818026 0.000000 3 C 2.425367 1.342093 0.000000 4 C 1.342093 2.425367 1.448245 0.000000 5 H 1.101294 3.919266 3.438452 2.133563 0.000000 6 H 3.919266 1.101294 2.133563 3.438452 5.020463 7 H 3.392916 2.138327 1.100552 2.185759 4.312124 8 H 2.138327 3.392917 2.185760 1.100552 2.496283 9 C 4.077022 4.519178 4.442254 4.216646 4.411379 10 H 4.152357 5.002385 5.028231 4.613426 4.301553 11 C 4.519149 4.077049 4.216677 4.442216 5.121645 12 H 5.002358 4.152377 4.613448 5.028193 5.689164 13 C 4.162200 4.871213 4.372757 3.978600 4.379596 14 C 4.871181 4.162231 3.978633 4.372713 5.530898 15 O 5.651606 4.405734 4.259515 4.958105 6.419570 16 O 4.405705 5.651636 4.958148 4.259487 4.345947 17 O 4.675052 4.675085 4.108802 4.108761 5.122215 18 C 1.481910 2.546421 2.896451 2.487092 2.191403 19 H 2.119698 3.292811 3.679470 3.205527 2.505371 20 H 2.122087 3.296264 3.686743 3.212851 2.507353 21 C 2.546421 1.481910 2.487093 2.896452 3.527309 22 H 3.292915 2.119705 3.205601 3.679591 4.194016 23 H 3.296161 2.122079 3.212779 3.686624 4.197656 6 7 8 9 10 6 H 0.000000 7 H 2.496283 0.000000 8 H 4.312124 2.462519 0.000000 9 C 5.121712 4.992494 4.647905 0.000000 10 H 5.689223 5.728213 5.100170 1.090230 0.000000 11 C 4.411452 4.647988 4.992406 1.348681 2.216481 12 H 4.301620 5.100238 5.728133 2.216481 2.761353 13 C 5.530966 4.690478 4.050084 1.497300 2.267908 14 C 4.379676 4.050179 4.690379 2.303704 3.379220 15 O 4.346030 4.067939 5.243753 3.504476 4.564772 16 O 6.419633 5.243849 4.067851 2.506869 2.925523 17 O 5.122291 4.120912 4.120806 2.356151 3.382664 18 C 3.527309 3.995593 3.495360 4.183662 4.102027 19 H 4.193897 4.751630 4.126701 5.236324 5.034286 20 H 4.197773 4.760499 4.135543 3.605104 3.286451 21 C 2.191402 3.495360 3.995594 4.422063 4.585617 22 H 2.505316 4.126766 4.751776 5.518756 5.618230 23 H 2.507408 4.135480 4.760356 4.004926 4.127077 11 12 13 14 15 11 C 0.000000 12 H 1.090230 0.000000 13 C 2.303704 3.379220 0.000000 14 C 1.497300 2.267908 2.272698 0.000000 15 O 2.506869 2.925523 3.403834 1.216739 0.000000 16 O 3.504475 4.564772 1.216739 3.403834 4.446536 17 O 2.356151 3.382664 1.409182 1.409182 2.241675 18 C 4.422140 4.585693 4.753575 5.104396 5.857816 19 H 5.518870 5.618352 5.802936 6.228555 6.958324 20 H 4.005197 4.127334 4.413299 4.960660 5.859735 21 C 4.183580 4.101940 5.104332 4.753508 5.248529 22 H 5.236180 5.034097 6.228497 5.802839 6.196630 23 H 3.604842 3.286216 4.960397 4.413060 4.929079 16 17 18 19 20 16 O 0.000000 17 O 2.241675 0.000000 18 C 5.248587 5.279735 0.000000 19 H 6.196721 6.377691 1.125599 0.000000 20 H 4.929281 5.156613 1.125301 1.800710 0.000000 21 C 5.857760 5.279676 1.521705 2.166982 2.168315 22 H 6.958298 6.377640 2.166979 2.253284 2.886015 23 H 5.859481 5.156365 2.168319 2.886129 2.257531 21 22 23 21 C 0.000000 22 H 1.125598 0.000000 23 H 1.125302 1.800709 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): 1.1067956 0.5356203 0.4659230 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.2358784812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.938416890729E-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=3.53D-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 0.000165066 -0.000002245 0.000049737 2 6 0.000165161 0.000002236 0.000049862 3 6 0.000130636 -0.000001415 0.000022466 4 6 0.000130491 0.000001423 0.000022360 5 1 0.000013849 -0.000000142 0.000004064 6 1 0.000013874 0.000000140 0.000004088 7 1 0.000009141 0.000000445 -0.000001037 8 1 0.000009119 -0.000000454 -0.000001077 9 6 -0.000194344 0.000001130 -0.000074738 10 1 -0.000020178 -0.000001253 -0.000006442 11 6 -0.000194338 -0.000001127 -0.000074733 12 1 -0.000020177 0.000001252 -0.000006442 13 6 -0.000133301 -0.000000782 -0.000040903 14 6 -0.000133291 0.000000783 -0.000040896 15 8 -0.000151472 0.000001963 -0.000037502 16 8 -0.000151493 -0.000001963 -0.000037508 17 8 -0.000127001 0.000000000 -0.000026887 18 6 0.000207990 0.000001189 0.000080816 19 1 0.000015418 -0.000000413 0.000010287 20 1 0.000020920 -0.000000307 0.000006878 21 6 0.000207679 -0.000001145 0.000080592 22 1 0.000015448 0.000000359 0.000010199 23 1 0.000020803 0.000000325 0.000006814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207990 RMS 0.000075018 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 = 0.005157479 at pt 102 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 17.59917 # 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 2.142167 1.409004 0.756058 2 6 0 2.142208 -1.409008 0.756067 3 6 0 1.476322 -0.724129 1.698801 4 6 0 1.476276 0.724111 1.698779 5 1 0 2.150654 2.510219 0.746355 6 1 0 2.150760 -2.510223 0.746393 7 1 0 0.912784 -1.231269 2.496571 8 1 0 0.912664 1.231240 2.496505 9 6 0 -1.068453 0.674342 -1.683905 10 1 0 -0.614741 1.380689 -2.379481 11 6 0 -1.068451 -0.674338 -1.683905 12 1 0 -0.614737 -1.380684 -2.379479 13 6 0 -1.840869 1.136351 -0.487314 14 6 0 -1.840866 -1.136349 -0.487314 15 8 0 -2.134619 -2.223264 -0.026042 16 8 0 -2.134622 2.223266 -0.026042 17 8 0 -2.298664 0.000001 0.209052 18 6 0 2.916839 0.760856 -0.328302 19 1 0 3.979355 1.126575 -0.262784 20 1 0 2.517181 1.128838 -1.313768 21 6 0 2.916751 -0.760845 -0.328376 22 1 0 3.979239 -1.126687 -0.263110 23 1 0 2.516850 -1.128690 -1.313795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818011 0.000000 3 C 2.425359 1.342092 0.000000 4 C 1.342092 2.425360 1.448241 0.000000 5 H 1.101291 3.919248 3.438442 2.133560 0.000000 6 H 3.919248 1.101291 2.133560 3.438443 5.020442 7 H 3.392906 2.138324 1.100547 2.185752 4.312113 8 H 2.138324 3.392906 2.185752 1.100547 2.496284 9 C 4.098930 4.538959 4.458060 4.233282 4.431621 10 H 4.175278 5.021438 5.043331 4.629865 4.323668 11 C 4.538920 4.098967 4.233325 4.458009 5.139086 12 H 5.021401 4.175308 4.629898 5.043281 5.705905 13 C 4.181493 4.887714 4.386826 3.994044 4.397921 14 C 4.887673 4.181533 3.994091 4.386770 5.545416 15 O 5.665328 4.423343 4.273334 4.969969 6.431643 16 O 4.423305 5.665367 4.970024 4.273296 4.363775 17 O 4.691001 4.691043 4.122407 4.122354 5.136763 18 C 1.481907 2.546413 2.896449 2.487092 2.191391 19 H 2.119685 3.292771 3.679414 3.205481 2.505390 20 H 2.122100 3.296283 3.686793 3.212900 2.507322 21 C 2.546413 1.481907 2.487092 2.896449 3.527295 22 H 3.292911 2.119695 3.205579 3.679577 4.194023 23 H 3.296145 2.122089 3.212803 3.686634 4.197616 6 7 8 9 10 6 H 0.000000 7 H 2.496283 0.000000 8 H 4.312113 2.462509 0.000000 9 C 5.139177 5.003302 4.659483 0.000000 10 H 5.705987 5.738601 5.111804 1.090232 0.000000 11 C 4.431720 4.659597 5.003185 1.348679 2.216486 12 H 4.323761 5.111899 5.738494 2.216486 2.761372 13 C 5.545506 4.700191 4.061295 1.497301 2.267903 14 C 4.398028 4.061424 4.700062 2.303704 3.379224 15 O 4.363884 4.078517 5.251931 3.504474 4.564775 16 O 6.431724 5.252054 4.078395 2.506869 2.925517 17 O 5.136861 4.130638 4.130499 2.356150 3.382661 18 C 3.527295 3.995586 3.495355 4.210427 4.130809 19 H 4.193864 4.751560 4.126647 5.263503 5.064652 20 H 4.197772 4.760554 4.135594 3.633227 3.317847 21 C 2.191391 3.495355 3.995587 4.447367 4.611360 22 H 2.505315 4.126733 4.751755 5.544506 5.645406 23 H 2.507396 4.135510 4.760364 4.030173 4.152051 11 12 13 14 15 11 C 0.000000 12 H 1.090232 0.000000 13 C 2.303704 3.379224 0.000000 14 C 1.497301 2.267903 2.272700 0.000000 15 O 2.506869 2.925517 3.403832 1.216735 0.000000 16 O 3.504474 4.564775 1.216736 3.403832 4.446529 17 O 2.356150 3.382661 1.409182 1.409182 2.241670 18 C 4.447468 4.611458 4.775150 5.124493 5.874824 19 H 5.544656 5.645567 5.824561 6.248697 6.975539 20 H 4.030533 4.152390 4.435727 4.980630 5.876569 21 C 4.210318 4.130694 5.124408 4.775059 5.267487 22 H 5.263311 5.064399 6.248621 5.824430 6.215943 23 H 3.632877 3.317531 4.980280 4.435405 4.948996 16 17 18 19 20 16 O 0.000000 17 O 2.241670 0.000000 18 C 5.267567 5.298030 0.000000 19 H 6.216067 6.395727 1.125603 0.000000 20 H 4.949271 5.175482 1.125291 1.800702 0.000000 21 C 5.874751 5.297950 1.521701 2.166975 2.168307 22 H 6.975506 6.395657 2.166971 2.253262 2.885981 23 H 5.876232 5.175150 2.168311 2.886134 2.257527 21 22 23 21 C 0.000000 22 H 1.125602 0.000000 23 H 1.125293 1.800701 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): 1.1067534 0.5315051 0.4628144 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.7867787579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.938880292968E-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=3.53D-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=9.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-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 0.000155877 -0.000003065 0.000045040 2 6 0.000155999 0.000003050 0.000045216 3 6 0.000118666 -0.000001972 0.000014317 4 6 0.000118473 0.000001985 0.000014173 5 1 0.000013115 -0.000000204 0.000003660 6 1 0.000013148 0.000000201 0.000003693 7 1 0.000008193 0.000000607 -0.000002289 8 1 0.000008168 -0.000000623 -0.000002347 9 6 -0.000182799 0.000001063 -0.000068025 10 1 -0.000018887 -0.000001178 -0.000005804 11 6 -0.000182789 -0.000001059 -0.000068020 12 1 -0.000018886 0.000001177 -0.000005805 13 6 -0.000126425 -0.000000716 -0.000037159 14 6 -0.000126412 0.000000715 -0.000037156 15 8 -0.000144199 0.000001898 -0.000033827 16 8 -0.000144224 -0.000001897 -0.000033838 17 8 -0.000121722 0.000000000 -0.000024392 18 6 0.000202338 0.000001608 0.000078964 19 1 0.000014300 -0.000000540 0.000010382 20 1 0.000020970 -0.000000429 0.000007192 21 6 0.000201927 -0.000001534 0.000078668 22 1 0.000014358 0.000000463 0.000010268 23 1 0.000020812 0.000000448 0.000007090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202338 RMS 0.000071059 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 = 0.006384413 at pt 102 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 17.85799 # 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 2.152383 1.408997 0.758888 2 6 0 2.152438 -1.409001 0.758906 3 6 0 1.483802 -0.724127 1.699693 4 6 0 1.483740 0.724110 1.699660 5 1 0 2.160853 2.510209 0.749170 6 1 0 2.160993 -2.510213 0.749233 7 1 0 0.917954 -1.231264 2.495824 8 1 0 0.917794 1.231235 2.495728 9 6 0 -1.080220 0.674341 -1.688442 10 1 0 -0.628645 1.380697 -2.385400 11 6 0 -1.080218 -0.674337 -1.688441 12 1 0 -0.628639 -1.380692 -2.385398 13 6 0 -1.849188 1.136353 -0.489631 14 6 0 -1.849185 -1.136350 -0.489631 15 8 0 -2.141758 -2.223260 -0.027606 16 8 0 -2.141762 2.223262 -0.027606 17 8 0 -2.304848 0.000001 0.208131 18 6 0 2.930275 0.760855 -0.323163 19 1 0 3.992602 1.126545 -0.254441 20 1 0 2.533599 1.128854 -1.309818 21 6 0 2.930156 -0.760843 -0.323260 22 1 0 3.992446 -1.126701 -0.254877 23 1 0 2.533151 -1.128663 -1.309851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817998 0.000000 3 C 2.425352 1.342090 0.000000 4 C 1.342090 2.425353 1.448237 0.000000 5 H 1.101288 3.919231 3.438434 2.133557 0.000000 6 H 3.919231 1.101288 2.133557 3.438434 5.020422 7 H 3.392895 2.138322 1.100543 2.185744 4.312102 8 H 2.138323 3.392896 2.185744 1.100543 2.496285 9 C 4.120542 4.558498 4.473185 4.249189 4.451620 10 H 4.197793 5.040188 5.057737 4.645535 4.345415 11 C 4.558443 4.120595 4.249250 4.473116 5.156338 12 H 5.040137 4.197837 4.645584 5.057671 5.722402 13 C 4.200680 4.904150 4.400381 4.008910 4.416168 14 C 4.904094 4.200734 4.008974 4.400307 5.559895 15 O 5.679041 4.440916 4.286682 4.981433 6.443723 16 O 4.440865 5.679092 4.981504 4.286627 4.381577 17 O 4.706964 4.707020 4.135576 4.135504 5.151345 18 C 1.481903 2.546405 2.896447 2.487092 2.191380 19 H 2.119674 3.292730 3.679362 3.205441 2.505407 20 H 2.122109 3.296303 3.686837 3.212939 2.507291 21 C 2.546405 1.481903 2.487092 2.896448 3.527282 22 H 3.292918 2.119688 3.205574 3.679581 4.194038 23 H 3.296116 2.122095 3.212808 3.686623 4.197566 6 7 8 9 10 6 H 0.000000 7 H 2.496284 0.000000 8 H 4.312102 2.462499 0.000000 9 C 5.156463 5.013194 4.670061 0.000000 10 H 5.722516 5.748100 5.122424 1.090234 0.000000 11 C 4.451757 4.670217 5.013036 1.348678 2.216491 12 H 4.345546 5.122558 5.747957 2.216491 2.761388 13 C 5.560016 4.709101 4.071556 1.497302 2.267900 14 C 4.416312 4.071733 4.708928 2.303705 3.379229 15 O 4.381722 4.088226 5.259430 3.504472 4.564779 16 O 6.443831 5.259592 4.088058 2.506871 2.925514 17 O 5.151476 4.139566 4.139379 2.356149 3.382659 18 C 3.527281 3.995580 3.495352 4.237398 4.159680 19 H 4.193824 4.751492 4.126601 5.290971 5.095244 20 H 4.197777 4.760606 4.135636 3.661916 3.349641 21 C 2.191380 3.495352 3.995581 4.472873 4.637206 22 H 2.505307 4.126716 4.751755 5.570530 5.672799 23 H 2.507391 4.135522 4.760349 4.055935 4.177397 11 12 13 14 15 11 C 0.000000 12 H 1.090234 0.000000 13 C 2.303705 3.379228 0.000000 14 C 1.497302 2.267900 2.272703 0.000000 15 O 2.506871 2.925514 3.403830 1.216732 0.000000 16 O 3.504472 4.564779 1.216732 3.403830 4.446521 17 O 2.356149 3.382659 1.409182 1.409182 2.241664 18 C 4.473009 4.637337 4.797080 5.144933 5.892182 19 H 5.570730 5.673013 5.846531 6.269170 6.993069 20 H 4.056418 4.177851 4.458878 5.001266 5.894039 21 C 4.237251 4.159524 5.144819 4.796956 5.286812 22 H 5.290714 5.094904 6.269068 5.846354 6.235587 23 H 3.661444 3.349214 5.000796 4.458440 4.969614 16 17 18 19 20 16 O 0.000000 17 O 2.241664 0.000000 18 C 5.286922 5.316736 0.000000 19 H 6.235757 6.414122 1.125607 0.000000 20 H 4.969990 5.195099 1.125283 1.800699 0.000000 21 C 5.892083 5.316627 1.521698 2.166971 2.168296 22 H 6.993025 6.414027 2.166965 2.253246 2.885942 23 H 5.893587 5.194650 2.168303 2.886148 2.257517 21 22 23 21 C 0.000000 22 H 1.125605 0.000000 23 H 1.125285 1.800698 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): 1.1068032 0.5274521 0.4597306 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.3442161297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.939319647660E-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=9.14D-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 0.000147106 -0.000003977 0.000040758 2 6 0.000147260 0.000003957 0.000041008 3 6 0.000107897 -0.000002593 0.000006924 4 6 0.000107639 0.000002609 0.000006731 5 1 0.000012415 -0.000000272 0.000003286 6 1 0.000012457 0.000000268 0.000003331 7 1 0.000007424 0.000000785 -0.000003486 8 1 0.000007397 -0.000000811 -0.000003569 9 6 -0.000171645 0.000000988 -0.000061721 10 1 -0.000017636 -0.000001096 -0.000005220 11 6 -0.000171634 -0.000000985 -0.000061715 12 1 -0.000017635 0.000001095 -0.000005220 13 6 -0.000119874 -0.000000647 -0.000033702 14 6 -0.000119860 0.000000650 -0.000033692 15 8 -0.000137362 0.000001813 -0.000030518 16 8 -0.000137394 -0.000001813 -0.000030529 17 8 -0.000116801 0.000000000 -0.000022146 18 6 0.000196381 0.000002072 0.000077083 19 1 0.000013089 -0.000000682 0.000010415 20 1 0.000020980 -0.000000563 0.000007594 21 6 0.000195844 -0.000001956 0.000076689 22 1 0.000013193 0.000000575 0.000010263 23 1 0.000020758 0.000000581 0.000007436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196381 RMS 0.000067327 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 = 0.007997660 at pt 102 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 18.11680 # 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 2.162563 1.408990 0.761563 2 6 0 2.162636 -1.408994 0.761594 3 6 0 1.490926 -0.724125 1.700191 4 6 0 1.490843 0.724108 1.700142 5 1 0 2.171027 2.510199 0.751838 6 1 0 2.171214 -2.510204 0.751936 7 1 0 0.922511 -1.231259 2.494487 8 1 0 0.922294 1.231230 2.494350 9 6 0 -1.091861 0.674341 -1.692782 10 1 0 -0.642336 1.380704 -2.391060 11 6 0 -1.091858 -0.674336 -1.692780 12 1 0 -0.642328 -1.380698 -2.391057 13 6 0 -1.857505 1.136354 -0.491845 14 6 0 -1.857501 -1.136352 -0.491844 15 8 0 -2.148931 -2.223255 -0.029092 16 8 0 -2.148937 2.223257 -0.029092 17 8 0 -2.311105 0.000001 0.207257 18 6 0 2.944035 0.760853 -0.317904 19 1 0 4.006141 1.126508 -0.245615 20 1 0 2.550678 1.128876 -1.305870 21 6 0 2.943872 -0.760842 -0.318034 22 1 0 4.005928 -1.126727 -0.246207 23 1 0 2.550064 -1.128624 -1.305912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817984 0.000000 3 C 2.425346 1.342089 0.000000 4 C 1.342089 2.425346 1.448233 0.000000 5 H 1.101285 3.919215 3.438425 2.133554 0.000000 6 H 3.919215 1.101285 2.133554 3.438426 5.020403 7 H 3.392886 2.138321 1.100539 2.185737 4.312091 8 H 2.138322 3.392886 2.185737 1.100540 2.496286 9 C 4.141835 4.577772 4.487623 4.264361 4.471351 10 H 4.219868 5.058607 5.071434 4.660419 4.366758 11 C 4.577696 4.141909 4.264447 4.487529 5.173378 12 H 5.058535 4.219932 4.660490 5.071344 5.738626 13 C 4.219753 4.920513 4.413434 4.023207 4.434328 14 C 4.920438 4.219827 4.023296 4.413335 5.574327 15 O 5.692743 4.458454 4.299577 4.992510 6.455810 16 O 4.458386 5.692811 4.992603 4.299500 4.399349 17 O 4.722945 4.723019 4.148331 4.148234 5.165962 18 C 1.481900 2.546397 2.896446 2.487093 2.191370 19 H 2.119666 3.292682 3.679309 3.205405 2.505426 20 H 2.122115 3.296327 3.686881 3.212973 2.507259 21 C 2.546398 1.481900 2.487093 2.896447 3.527269 22 H 3.292940 2.119685 3.205587 3.679608 4.194066 23 H 3.296072 2.122096 3.212794 3.686588 4.197504 6 7 8 9 10 6 H 0.000000 7 H 2.496286 0.000000 8 H 4.312092 2.462489 0.000000 9 C 5.173551 5.022174 4.679639 0.000000 10 H 5.738784 5.756706 5.132021 1.090236 0.000000 11 C 4.471542 4.679856 5.021957 1.348677 2.216495 12 H 4.366944 5.132211 5.756510 2.216495 2.761401 13 C 5.574492 4.717231 4.080889 1.497303 2.267897 14 C 4.434524 4.081134 4.716997 2.303706 3.379233 15 O 4.399545 4.097104 5.266275 3.504472 4.564783 16 O 6.455956 5.266491 4.096870 2.506874 2.925514 17 O 5.166138 4.147734 4.147480 2.356148 3.382658 18 C 3.527268 3.995575 3.495350 4.264532 4.188585 19 H 4.193774 4.751421 4.126559 5.318682 5.126002 20 H 4.197793 4.760660 4.135672 3.691124 3.381773 21 C 2.191370 3.495350 3.995577 4.498536 4.663104 22 H 2.505288 4.126717 4.751780 5.596774 5.700347 23 H 2.507395 4.135517 4.760309 4.082153 4.203057 11 12 13 14 15 11 C 0.000000 12 H 1.090236 0.000000 13 C 2.303706 3.379233 0.000000 14 C 1.497303 2.267897 2.272706 0.000000 15 O 2.506874 2.925515 3.403828 1.216729 0.000000 16 O 3.504472 4.564783 1.216730 3.403828 4.446513 17 O 2.356148 3.382658 1.409183 1.409183 2.241658 18 C 4.498720 4.663282 4.819341 5.165694 5.909875 19 H 5.597046 5.700637 5.868823 6.289950 7.010900 20 H 4.082810 4.203674 4.482719 5.022543 5.912129 21 C 4.264332 4.188373 5.165539 4.819170 5.306485 22 H 5.318331 5.125540 6.289811 5.868580 6.255541 23 H 3.690479 3.381190 5.021902 4.482120 4.990896 16 17 18 19 20 16 O 0.000000 17 O 2.241658 0.000000 18 C 5.306638 5.335840 0.000000 19 H 6.255776 6.432862 1.125611 0.000000 20 H 4.991414 5.215443 1.125276 1.800700 0.000000 21 C 5.909741 5.335690 1.521695 2.166969 2.168285 22 H 7.010841 6.432732 2.166960 2.253236 2.885894 23 H 5.911513 5.214828 2.168293 2.886176 2.257501 21 22 23 21 C 0.000000 22 H 1.125608 0.000000 23 H 1.125278 1.800699 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): 1.1069443 0.5234619 0.4566734 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.9083383082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.939736254740E-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=9.15D-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 0.000138728 -0.000004965 0.000036847 2 6 0.000138925 0.000004934 0.000037205 3 6 0.000098243 -0.000003259 0.000000248 4 6 0.000097897 0.000003284 -0.000000013 5 1 0.000011744 -0.000000346 0.000002938 6 1 0.000011799 0.000000340 0.000003000 7 1 0.000006819 0.000000974 -0.000004621 8 1 0.000006789 -0.000001015 -0.000004745 9 6 -0.000160855 0.000000908 -0.000055795 10 1 -0.000016420 -0.000001007 -0.000004684 11 6 -0.000160839 -0.000000904 -0.000055787 12 1 -0.000016419 0.000001006 -0.000004685 13 6 -0.000113631 -0.000000581 -0.000030503 14 6 -0.000113612 0.000000581 -0.000030494 15 8 -0.000130941 0.000001711 -0.000027538 16 8 -0.000130979 -0.000001710 -0.000027554 17 8 -0.000112226 0.000000001 -0.000020130 18 6 0.000190170 0.000002581 0.000075181 19 1 0.000011795 -0.000000843 0.000010391 20 1 0.000020951 -0.000000706 0.000008078 21 6 0.000189448 -0.000002395 0.000074644 22 1 0.000011972 0.000000689 0.000010188 23 1 0.000020641 0.000000722 0.000007829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190170 RMS 0.000063801 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 = 0.009988437 at pt 102 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 18.37562 # 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 2.172702 1.408983 0.764082 2 6 0 2.172800 -1.408988 0.764134 3 6 0 1.497710 -0.724124 1.700304 4 6 0 1.497596 0.724106 1.700233 5 1 0 2.181166 2.510190 0.754357 6 1 0 2.181422 -2.510194 0.754507 7 1 0 0.926487 -1.231254 2.492581 8 1 0 0.926189 1.231225 2.492384 9 6 0 -1.103355 0.674340 -1.696915 10 1 0 -0.655783 1.380709 -2.396444 11 6 0 -1.103350 -0.674336 -1.696913 12 1 0 -0.655772 -1.380703 -2.396440 13 6 0 -1.865817 1.136356 -0.493956 14 6 0 -1.865811 -1.136354 -0.493954 15 8 0 -2.156144 -2.223250 -0.030504 16 8 0 -2.156152 2.223252 -0.030506 17 8 0 -2.317442 0.000001 0.206422 18 6 0 2.958100 0.760851 -0.312531 19 1 0 4.019951 1.126461 -0.236318 20 1 0 2.568392 1.128909 -1.301923 21 6 0 2.957873 -0.760841 -0.312707 22 1 0 4.019656 -1.126770 -0.237134 23 1 0 2.567541 -1.128569 -1.301979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817971 0.000000 3 C 2.425339 1.342088 0.000000 4 C 1.342089 2.425340 1.448230 0.000000 5 H 1.101282 3.919199 3.438417 2.133552 0.000000 6 H 3.919199 1.101282 2.133552 3.438418 5.020384 7 H 3.392877 2.138321 1.100536 2.185730 4.312081 8 H 2.138322 3.392877 2.185730 1.100536 2.496289 9 C 4.162782 4.596761 4.501371 4.278790 4.490786 10 H 4.241469 5.076667 5.084408 4.674498 4.387660 11 C 4.596655 4.162887 4.278911 4.501240 5.190181 12 H 5.076565 4.241562 4.674601 5.084284 5.754545 13 C 4.238705 4.936800 4.426000 4.036950 4.452390 14 C 4.936698 4.238808 4.037076 4.425865 5.588702 15 O 5.706435 4.475961 4.312045 5.003217 6.467900 16 O 4.475867 5.706527 5.003343 4.311934 4.417089 17 O 4.738945 4.739047 4.160700 4.160567 5.180614 18 C 1.481897 2.546390 2.896445 2.487094 2.191360 19 H 2.119658 3.292624 3.679248 3.205369 2.505449 20 H 2.122119 3.296362 3.686931 3.213006 2.507223 21 C 2.546391 1.481897 2.487094 2.896447 3.527257 22 H 3.292980 2.119684 3.205620 3.679663 4.194112 23 H 3.296009 2.122092 3.212758 3.686524 4.197424 6 7 8 9 10 6 H 0.000000 7 H 2.496288 0.000000 8 H 4.312082 2.462479 0.000000 9 C 5.190423 5.030251 4.688219 0.000000 10 H 5.754768 5.764416 5.140586 1.090238 0.000000 11 C 4.491055 4.688524 5.029951 1.348676 2.216499 12 H 4.387925 5.140856 5.764145 2.216499 2.761412 13 C 5.588930 4.724610 4.089318 1.497303 2.267896 14 C 4.452661 4.089661 4.724289 2.303707 3.379237 15 O 4.417359 4.105195 5.272489 3.504472 4.564787 16 O 6.468100 5.272783 4.104865 2.506877 2.925518 17 O 5.180855 4.155187 4.154837 2.356147 3.382658 18 C 3.527256 3.995571 3.495348 4.291785 4.217472 19 H 4.193707 4.751340 4.126519 5.346590 5.156867 20 H 4.197824 4.760723 4.135706 3.720804 3.414190 21 C 2.191360 3.495348 3.995573 4.524307 4.688999 22 H 2.505258 4.126737 4.751837 5.623185 5.727984 23 H 2.507411 4.135491 4.760237 4.108763 4.228966 11 12 13 14 15 11 C 0.000000 12 H 1.090238 0.000000 13 C 2.303707 3.379236 0.000000 14 C 1.497303 2.267896 2.272710 0.000000 15 O 2.506877 2.925518 3.403826 1.216727 0.000000 16 O 3.504472 4.564787 1.216727 3.403827 4.446503 17 O 2.356147 3.382658 1.409183 1.409184 2.241650 18 C 4.524561 4.689244 4.841910 5.186754 5.927891 19 H 5.623559 5.728384 5.891412 6.311014 7.029017 20 H 4.109672 4.229818 4.507225 5.044442 5.930828 21 C 4.291509 4.217180 5.186540 4.841673 5.326486 22 H 5.346106 5.156231 6.310823 5.891076 6.275785 23 H 3.719912 3.413381 5.043555 4.506393 5.012802 16 17 18 19 20 16 O 0.000000 17 O 2.241650 0.000000 18 C 5.326700 5.355328 0.000000 19 H 6.276111 6.451936 1.125614 0.000000 20 H 5.013523 5.236498 1.125271 1.800706 0.000000 21 C 5.927707 5.355121 1.521692 2.166968 2.168271 22 H 7.028937 6.451756 2.166956 2.253231 2.885833 23 H 5.929977 5.235647 2.168283 2.886223 2.257478 21 22 23 21 C 0.000000 22 H 1.125610 0.000000 23 H 1.125274 1.800704 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): 1.1071760 0.5195349 0.4536438 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.4792484624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "L:\GaussView\Diels Alder\DIELSALDER_ENDO_TS_FREQUirc2.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) = -0.940131282626E-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=1.13D-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 0.000130724 -0.000006014 0.000033263 2 6 0.000130971 0.000005964 0.000033782 3 6 0.000089625 -0.000003963 -0.000005753 4 6 0.000089144 0.000003999 -0.000006116 5 1 0.000011101 -0.000000425 0.000002612 6 1 0.000011176 0.000000416 0.000002701 7 1 0.000006361 0.000001169 -0.000005688 8 1 0.000006329 -0.000001234 -0.000005872 9 6 -0.000150410 0.000000823 -0.000050224 10 1 -0.000015239 -0.000000912 -0.000004194 11 6 -0.000150391 -0.000000820 -0.000050214 12 1 -0.000015239 0.000000911 -0.000004195 13 6 -0.000107676 -0.000000514 -0.000027545 14 6 -0.000107655 0.000000515 -0.000027533 15 8 -0.000124909 0.000001589 -0.000024867 16 8 -0.000124954 -0.000001588 -0.000024886 17 8 -0.000107977 0.000000002 -0.000018322 18 6 0.000183758 0.000003134 0.000073268 19 1 0.000010423 -0.000001024 0.000010318 20 1 0.000020893 -0.000000860 0.000008641 21 6 0.000182773 -0.000002837 0.000072528 22 1 0.000010717 0.000000800 0.000010044 23 1 0.000020453 0.000000868 0.000008252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183758 RMS 0.000060463 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 = 0.012343720 at pt 102 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 18.63444 # 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 -18.63444 2 -0.04247 -18.37562 3 -0.04243 -18.11680 4 -0.04238 -17.85799 5 -0.04234 -17.59917 6 -0.04229 -17.34036 7 -0.04224 -17.08154 8 -0.04218 -16.82273 9 -0.04212 -16.56392 10 -0.04206 -16.30510 11 -0.04200 -16.04629 12 -0.04193 -15.78748 13 -0.04186 -15.52866 14 -0.04178 -15.26984 15 -0.04170 -15.01102 16 -0.04161 -14.75220 17 -0.04152 -14.49338 18 -0.04142 -14.23455 19 -0.04131 -13.97573 20 -0.04120 -13.71690 21 -0.04107 -13.45807 22 -0.04095 -13.19924 23 -0.04081 -12.94041 24 -0.04066 -12.68158 25 -0.04050 -12.42274 26 -0.04034 -12.16391 27 -0.04016 -11.90508 28 -0.03997 -11.64625 29 -0.03977 -11.38741 30 -0.03956 -11.12858 31 -0.03933 -10.86975 32 -0.03910 -10.61091 33 -0.03885 -10.35208 34 -0.03858 -10.09325 35 -0.03831 -9.83442 36 -0.03801 -9.57558 37 -0.03771 -9.31675 38 -0.03739 -9.05792 39 -0.03705 -8.79909 40 -0.03670 -8.54026 41 -0.03633 -8.28144 42 -0.03594 -8.02261 43 -0.03554 -7.76379 44 -0.03512 -7.50496 45 -0.03468 -7.24614 46 -0.03422 -6.98732 47 -0.03374 -6.72850 48 -0.03324 -6.46969 49 -0.03271 -6.21087 50 -0.03216 -5.95206 51 -0.03158 -5.69325 52 -0.03096 -5.43444 53 -0.03032 -5.17563 54 -0.02963 -4.91683 55 -0.02890 -4.65802 56 -0.02811 -4.39921 57 -0.02727 -4.14041 58 -0.02636 -3.88160 59 -0.02537 -3.62280 60 -0.02428 -3.36400 61 -0.02309 -3.10519 62 -0.02177 -2.84638 63 -0.02030 -2.58757 64 -0.01866 -2.32877 65 -0.01684 -2.06997 66 -0.01482 -1.81119 67 -0.01259 -1.55242 68 -0.01017 -1.29368 69 -0.00760 -1.03496 70 -0.00500 -0.77625 71 -0.00258 -0.51752 72 -0.00074 -0.25881 73 0.00000 0.00000 74 -0.00088 0.25886 75 -0.00359 0.51764 76 -0.00797 0.77642 77 -0.01365 1.03521 78 -0.02032 1.29399 79 -0.02773 1.55278 80 -0.03572 1.81158 81 -0.04416 2.07038 82 -0.05290 2.32919 83 -0.06178 2.58800 84 -0.07061 2.84682 85 -0.07911 3.10563 86 -0.08699 3.36443 87 -0.09389 3.62319 88 -0.09945 3.88181 89 -0.10337 4.13989 90 -0.10566 4.39582 91 -0.10678 4.64816 92 -0.10738 4.90155 93 -0.10779 5.15841 94 -0.10811 5.41662 95 -0.10835 5.67534 96 -0.10852 5.93414 97 -0.10863 6.19289 98 -0.10867 6.45052 -------------------------------------------------------------------------- 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 2.172702 1.408983 0.764082 2 6 0 2.172800 -1.408988 0.764134 3 6 0 1.497710 -0.724124 1.700304 4 6 0 1.497596 0.724106 1.700233 5 1 0 2.181166 2.510190 0.754357 6 1 0 2.181422 -2.510194 0.754507 7 1 0 0.926487 -1.231254 2.492581 8 1 0 0.926189 1.231225 2.492384 9 6 0 -1.103355 0.674340 -1.696915 10 1 0 -0.655783 1.380709 -2.396444 11 6 0 -1.103350 -0.674336 -1.696913 12 1 0 -0.655772 -1.380703 -2.396440 13 6 0 -1.865817 1.136356 -0.493956 14 6 0 -1.865811 -1.136354 -0.493954 15 8 0 -2.156144 -2.223250 -0.030504 16 8 0 -2.156152 2.223252 -0.030506 17 8 0 -2.317442 0.000001 0.206422 18 6 0 2.958100 0.760851 -0.312531 19 1 0 4.019951 1.126461 -0.236318 20 1 0 2.568392 1.128909 -1.301923 21 6 0 2.957873 -0.760841 -0.312707 22 1 0 4.019656 -1.126770 -0.237134 23 1 0 2.567541 -1.128569 -1.301979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817971 0.000000 3 C 2.425339 1.342088 0.000000 4 C 1.342089 2.425340 1.448230 0.000000 5 H 1.101282 3.919199 3.438417 2.133552 0.000000 6 H 3.919199 1.101282 2.133552 3.438418 5.020384 7 H 3.392877 2.138321 1.100536 2.185730 4.312081 8 H 2.138322 3.392877 2.185730 1.100536 2.496289 9 C 4.162782 4.596761 4.501371 4.278790 4.490786 10 H 4.241469 5.076667 5.084408 4.674498 4.387660 11 C 4.596655 4.162887 4.278911 4.501240 5.190181 12 H 5.076565 4.241562 4.674601 5.084284 5.754545 13 C 4.238705 4.936800 4.426000 4.036950 4.452390 14 C 4.936698 4.238808 4.037076 4.425865 5.588702 15 O 5.706435 4.475961 4.312045 5.003217 6.467900 16 O 4.475867 5.706527 5.003343 4.311934 4.417089 17 O 4.738945 4.739047 4.160700 4.160567 5.180614 18 C 1.481897 2.546390 2.896445 2.487094 2.191360 19 H 2.119658 3.292624 3.679248 3.205369 2.505449 20 H 2.122119 3.296362 3.686931 3.213006 2.507223 21 C 2.546391 1.481897 2.487094 2.896447 3.527257 22 H 3.292980 2.119684 3.205620 3.679663 4.194112 23 H 3.296009 2.122092 3.212758 3.686524 4.197424 6 7 8 9 10 6 H 0.000000 7 H 2.496288 0.000000 8 H 4.312082 2.462479 0.000000 9 C 5.190423 5.030251 4.688219 0.000000 10 H 5.754768 5.764416 5.140586 1.090238 0.000000 11 C 4.491055 4.688524 5.029951 1.348676 2.216499 12 H 4.387925 5.140856 5.764145 2.216499 2.761412 13 C 5.588930 4.724610 4.089318 1.497303 2.267896 14 C 4.452661 4.089661 4.724289 2.303707 3.379237 15 O 4.417359 4.105195 5.272489 3.504472 4.564787 16 O 6.468100 5.272783 4.104865 2.506877 2.925518 17 O 5.180855 4.155187 4.154837 2.356147 3.382658 18 C 3.527256 3.995571 3.495348 4.291785 4.217472 19 H 4.193707 4.751340 4.126519 5.346590 5.156867 20 H 4.197824 4.760723 4.135706 3.720804 3.414190 21 C 2.191360 3.495348 3.995573 4.524307 4.688999 22 H 2.505258 4.126737 4.751837 5.623185 5.727984 23 H 2.507411 4.135491 4.760237 4.108763 4.228966 11 12 13 14 15 11 C 0.000000 12 H 1.090238 0.000000 13 C 2.303707 3.379236 0.000000 14 C 1.497303 2.267896 2.272710 0.000000 15 O 2.506877 2.925518 3.403826 1.216727 0.000000 16 O 3.504472 4.564787 1.216727 3.403827 4.446503 17 O 2.356147 3.382658 1.409183 1.409184 2.241650 18 C 4.524561 4.689244 4.841910 5.186754 5.927891 19 H 5.623559 5.728384 5.891412 6.311014 7.029017 20 H 4.109672 4.229818 4.507225 5.044442 5.930828 21 C 4.291509 4.217180 5.186540 4.841673 5.326486 22 H 5.346106 5.156231 6.310823 5.891076 6.275785 23 H 3.719912 3.413381 5.043555 4.506393 5.012802 16 17 18 19 20 16 O 0.000000 17 O 2.241650 0.000000 18 C 5.326700 5.355328 0.000000 19 H 6.276111 6.451936 1.125614 0.000000 20 H 5.013523 5.236498 1.125271 1.800706 0.000000 21 C 5.927707 5.355121 1.521692 2.166968 2.168271 22 H 7.028937 6.451756 2.166956 2.253231 2.885833 23 H 5.929977 5.235647 2.168283 2.886223 2.257478 21 22 23 21 C 0.000000 22 H 1.125610 0.000000 23 H 1.125274 1.800704 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): 1.1071760 0.5195349 0.4536438 ********************************************************************** 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 4.162526 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138391 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 0.874419 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.864722 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150918 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.810985 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150919 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810985 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.684091 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.684090 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.228087 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.228088 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.251912 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128073 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909804 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.922026 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.128069 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909807 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.922034 Mulliken charges: 1 1 C -0.162526 2 C -0.162526 3 C -0.138387 4 C -0.138391 5 H 0.125581 6 H 0.125581 7 H 0.135277 8 H 0.135278 9 C -0.150918 10 H 0.189015 11 C -0.150919 12 H 0.189015 13 C 0.315909 14 C 0.315910 15 O -0.228087 16 O -0.228088 17 O -0.251912 18 C -0.128073 19 H 0.090196 20 H 0.077974 21 C -0.128069 22 H 0.090193 23 H 0.077966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036945 2 C -0.036944 3 C -0.003111 4 C -0.003113 9 C 0.038097 11 C 0.038096 13 C 0.315909 14 C 0.315910 15 O -0.228087 16 O -0.228088 17 O -0.251912 18 C 0.040097 21 C 0.040090 APT charges: 1 1 C -0.162526 2 C -0.162526 3 C -0.138387 4 C -0.138391 5 H 0.125581 6 H 0.125581 7 H 0.135277 8 H 0.135278 9 C -0.150918 10 H 0.189015 11 C -0.150919 12 H 0.189015 13 C 0.315909 14 C 0.315910 15 O -0.228087 16 O -0.228088 17 O -0.251912 18 C -0.128073 19 H 0.090196 20 H 0.077974 21 C -0.128069 22 H 0.090193 23 H 0.077966 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036945 2 C -0.036944 3 C -0.003111 4 C -0.003113 9 C 0.038097 11 C 0.038096 13 C 0.315909 14 C 0.315910 15 O -0.228087 16 O -0.228088 17 O -0.251912 18 C 0.040097 21 C 0.040090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7395 Y= 0.0000 Z= -3.9803 Tot= 4.8319 N-N= 4.324792484624D+02 E-N=-7.678589186150D+02 KE=-4.641686446139D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.318 -0.001 113.862 -25.781 0.000 59.249 This type of calculation cannot be archived. THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 7 minutes 44.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 15:39:24 2015.