Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11516. 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 14-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_I RC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=3900000,71=2,75=-5,140=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=200,44=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=3900000,71=2,75=-5,135=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=200,44=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 H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 1 B7 4 A6 6 D5 0 H 8 B8 1 A7 4 D6 0 C 8 B9 1 A8 4 D7 0 H 10 B10 8 A9 1 D8 0 C 4 B11 1 A10 8 D9 0 C 12 B12 4 A11 1 D10 0 C 13 B13 12 A12 4 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 13 B17 12 A16 4 D15 0 H 14 B18 13 A17 12 D16 0 H 16 B19 15 A18 14 D17 0 H 17 B20 16 A19 15 D18 0 O 15 B21 14 A20 13 D19 0 O 12 B22 4 A21 1 D20 0 Variables: B1 1.11143 B2 1.09872 B3 1.52183 B4 1.07722 B5 1.40915 B6 1.07715 B7 1.52183 B8 1.07723 B9 1.40916 B10 1.07715 B11 2.76075 B12 1.4879 B13 1.39624 B14 1.48791 B15 1.5001 B16 1.33362 B17 1.09372 B18 1.09372 B19 1.09269 B20 1.09269 B21 1.21444 B22 1.21444 A1 105.81064 A2 115.68059 A3 122.67289 A4 107.22654 A5 125.59678 A6 99.06435 A7 122.67241 A8 107.22597 A9 125.59664 A10 121.19179 A11 49.84389 A12 121.02062 A13 121.0199 A14 116.74519 A15 122.14246 A16 114.56891 A17 120.13835 A18 114.72873 A19 123.12703 A20 122.44767 A21 99.8792 D1 -122.4189 D2 48.37888 D3 -152.53304 D4 -166.34558 D5 -28.22427 D6 -172.6926 D7 28.22463 D8 166.34511 D9 59.37766 D10 20.07077 D11 -109.72567 D12 -0.0024 D13 3.41762 D14 -3.45804 D15 93.4726 D16 -155.52465 D17 177.01116 D18 -179.49112 D19 -175.96081 D20 144.51669 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 = 200 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.111433 3 1 0 1.057149 0.000000 -0.299355 4 6 0 -0.834870 -1.157759 -0.527771 5 1 0 -0.513862 -2.183897 -0.461396 6 6 0 -2.166545 -0.705565 -0.616533 7 1 0 -3.032982 -1.330426 -0.754694 8 6 0 -0.834880 1.157767 -0.527754 9 1 0 -0.513904 2.183912 -0.461288 10 6 0 -2.166551 0.705558 -0.616511 11 1 0 -3.032997 1.330412 -0.754651 12 6 0 -1.306909 -1.464737 -3.230486 13 6 0 -0.246241 -0.697996 -2.522714 14 6 0 -0.246253 0.698249 -2.522611 15 6 0 -1.306920 1.465067 -3.230324 16 6 0 -2.405689 0.667008 -3.867581 17 6 0 -2.405682 -0.666612 -3.867658 18 1 0 0.687348 -1.247158 -2.370876 19 1 0 0.687346 1.247392 -2.370739 20 1 0 -3.193187 1.264185 -4.333633 21 1 0 -3.193174 -1.263743 -4.333779 22 8 0 -1.293122 2.676949 -3.307806 23 8 0 -1.293128 -2.676613 -3.308082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111433 0.000000 3 H 1.098716 1.762920 0.000000 4 C 1.521826 2.173569 2.229869 0.000000 5 H 2.290491 2.739936 2.695132 1.077225 0.000000 6 C 2.360477 2.859651 3.315211 1.409154 2.222812 7 H 3.396848 3.801506 4.325106 2.216530 2.675893 8 C 1.521833 2.173564 2.229880 2.315526 3.357704 9 H 2.290493 2.739894 2.695163 3.357708 4.367809 10 C 2.360475 2.859641 3.315214 2.291985 3.332325 11 H 3.396846 3.801491 4.325111 3.327796 4.333868 12 C 3.780146 4.765052 4.040514 2.760747 2.968834 13 C 2.629053 3.708754 2.670084 2.130180 2.555104 14 C 2.629022 3.708701 2.670070 2.787584 3.553448 15 C 3.780140 4.765009 4.040523 3.795503 4.648747 16 C 4.603305 5.569813 5.016810 4.117229 4.827915 17 C 4.603309 5.569831 5.016807 3.723374 4.181358 18 H 2.765665 3.762223 2.446090 2.392107 2.442642 19 H 2.765653 3.762174 2.446094 3.390933 4.106366 20 H 5.529465 6.437651 5.994908 5.090388 5.836290 21 H 5.529471 6.437681 5.994904 4.478675 4.797995 22 O 4.447449 5.326152 4.662683 4.758527 5.686574 23 O 4.447454 5.326214 4.662671 3.201102 2.992265 6 7 8 9 10 6 C 0.000000 7 H 1.077150 0.000000 8 C 2.291991 3.327801 0.000000 9 H 3.332327 4.333868 1.077226 0.000000 10 C 1.411123 2.216986 1.409155 2.222806 0.000000 11 H 2.216984 2.660838 2.216530 2.675883 1.077151 12 C 2.854481 3.021077 3.795405 4.648651 3.504572 13 C 2.705762 3.360325 2.787512 3.553381 3.048141 14 C 3.048172 3.873876 2.130046 2.554973 2.705701 15 C 3.504640 4.113735 2.760642 2.968699 2.854442 16 C 3.537012 3.751440 3.723268 4.181229 3.260081 17 C 3.260140 3.244179 4.117127 4.827801 3.536946 18 H 3.393485 4.057072 3.390862 4.106309 3.877581 19 H 3.877625 4.805995 2.392029 2.442556 3.393469 20 H 4.330213 4.423401 4.478577 4.797865 3.896542 21 H 3.896594 3.583288 5.090294 5.836180 4.330148 22 O 4.409900 5.060094 3.201030 2.992145 3.448526 23 O 3.448525 3.370327 4.758434 5.686487 4.409819 11 12 13 14 15 11 H 0.000000 12 C 4.113635 0.000000 13 C 3.873821 1.487901 0.000000 14 C 3.360246 2.510894 1.396245 0.000000 15 C 3.020998 2.929804 2.510895 1.487912 0.000000 16 C 3.244064 2.481440 2.887060 2.544225 1.500095 17 C 3.751325 1.500098 2.544217 2.887063 2.481436 18 H 4.805935 2.182505 1.093719 2.163155 3.474467 19 H 4.057041 3.474459 2.163150 1.093723 2.182513 20 H 3.583177 3.495997 3.976691 3.504926 2.194458 21 H 4.423285 2.194459 3.504917 3.976693 3.495994 22 O 3.370301 4.142431 3.619749 2.372282 1.214435 23 O 5.059981 1.214436 2.372278 3.619752 4.142433 16 17 18 19 20 16 C 0.000000 17 C 1.333620 0.000000 18 H 3.933323 3.484856 0.000000 19 H 3.484859 3.933319 2.494550 0.000000 20 H 1.092693 2.136650 5.021733 4.348766 0.000000 21 H 2.136650 1.092693 4.348760 5.021729 2.527928 22 O 2.364533 3.568000 4.494298 2.616101 2.580401 23 O 3.568001 2.364531 2.616100 4.494297 4.493536 21 22 23 21 H 0.000000 22 O 4.493537 0.000000 23 O 2.580394 5.353563 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0623042 1.0473482 0.6826965 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9085598859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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(RPM6) = 0.476604405894E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.02D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.29D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.66D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.38D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.14D-06 Max=5.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.14D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.58D-07 Max=2.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=5.87D-08 Max=7.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.62D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.74D-09 Max=4.65D-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 -- -1.17524 -1.17480 -1.14878 -1.07138 -0.98078 Alpha occ. eigenvalues -- -0.93129 -0.92662 -0.88384 -0.80696 -0.77880 Alpha occ. eigenvalues -- -0.74099 -0.70236 -0.66248 -0.63000 -0.62250 Alpha occ. eigenvalues -- -0.61343 -0.59555 -0.56821 -0.54476 -0.53735 Alpha occ. eigenvalues -- -0.52664 -0.50838 -0.50697 -0.50411 -0.50168 Alpha occ. eigenvalues -- -0.49380 -0.48154 -0.44397 -0.41722 -0.39238 Alpha occ. eigenvalues -- -0.37599 -0.36443 -0.35154 Alpha virt. eigenvalues -- -0.05456 -0.01376 -0.00795 0.02806 0.04412 Alpha virt. eigenvalues -- 0.07514 0.09375 0.11002 0.11275 0.12006 Alpha virt. eigenvalues -- 0.12825 0.13813 0.14278 0.15020 0.16344 Alpha virt. eigenvalues -- 0.16504 0.17222 0.18028 0.18119 0.19352 Alpha virt. eigenvalues -- 0.19498 0.19952 0.20030 0.20277 0.20511 Alpha virt. eigenvalues -- 0.20639 0.20913 0.21211 0.21236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317777 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.824488 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.836974 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.040318 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181670 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837423 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.040347 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848908 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.181651 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837425 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.475877 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.272928 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.272867 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.475884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.235158 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.235145 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823320 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823323 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818835 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.818836 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.475965 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.475973 Mulliken charges: 1 1 C -0.317777 2 H 0.175512 3 H 0.163026 4 C -0.040318 5 H 0.151091 6 C -0.181670 7 H 0.162577 8 C -0.040347 9 H 0.151092 10 C -0.181651 11 H 0.162575 12 C 0.524123 13 C -0.272928 14 C -0.272867 15 C 0.524116 16 C -0.235158 17 C -0.235145 18 H 0.176680 19 H 0.176677 20 H 0.181165 21 H 0.181164 22 O -0.475965 23 O -0.475973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020761 4 C 0.110773 6 C -0.019093 8 C 0.110745 10 C -0.019077 12 C 0.524123 13 C -0.096248 14 C -0.096190 15 C 0.524116 16 C -0.053992 17 C -0.053981 22 O -0.475965 23 O -0.475973 APT charges: 1 1 C -0.317777 2 H 0.175512 3 H 0.163026 4 C -0.040318 5 H 0.151091 6 C -0.181670 7 H 0.162577 8 C -0.040347 9 H 0.151092 10 C -0.181651 11 H 0.162575 12 C 0.524123 13 C -0.272928 14 C -0.272867 15 C 0.524116 16 C -0.235158 17 C -0.235145 18 H 0.176680 19 H 0.176677 20 H 0.181165 21 H 0.181164 22 O -0.475965 23 O -0.475973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020761 4 C 0.110773 6 C -0.019093 8 C 0.110745 10 C -0.019077 12 C 0.524123 13 C -0.096248 14 C -0.096190 15 C 0.524116 16 C -0.053992 17 C -0.053981 22 O -0.475965 23 O -0.475973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4609 Y= 0.0000 Z= 2.7158 Tot= 2.7547 N-N= 4.379085598859D+02 E-N=-7.903171357352D+02 KE=-4.147512795849D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.554 -0.001 128.457 -1.640 0.004 60.426 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 -0.000000990 -0.000000126 0.000001689 2 1 -0.000001401 -0.000000517 -0.000000059 3 1 0.000000078 0.000000323 0.000000065 4 6 -0.000015863 0.000002282 0.000006740 5 1 -0.000000898 0.000000606 0.000003063 6 6 0.000018746 0.000005311 -0.000000284 7 1 0.000000654 -0.000000129 -0.000000318 8 6 -0.000010970 -0.000000402 0.000007100 9 1 -0.000000721 0.000000029 0.000004302 10 6 0.000013080 -0.000006934 -0.000000376 11 1 0.000000484 0.000000232 0.000000116 12 6 0.000002712 0.000001797 -0.000002033 13 6 -0.000002530 0.000014995 -0.000006220 14 6 -0.000003226 -0.000015476 -0.000006547 15 6 0.000003055 -0.000002046 -0.000003947 16 6 0.000000967 -0.000001441 -0.000000480 17 6 0.000000529 0.000001493 -0.000000597 18 1 -0.000000703 0.000001315 -0.000002352 19 1 -0.000000562 -0.000001169 -0.000003012 20 1 0.000000233 -0.000000035 -0.000000263 21 1 0.000000189 0.000000074 -0.000000285 22 8 -0.000001466 0.000000512 0.000002033 23 8 -0.000001395 -0.000000694 0.000001664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018746 RMS 0.000005039 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 H 1 0.000000( 2) 2 0.000003( 23) 4 C 1 -0.000001( 3) 3 0.000002( 24) 2 0.000001( 44) 0 5 H 4 -0.000001( 4) 1 -0.000002( 25) 3 0.000005( 45) 0 6 C 4 -0.000017( 5) 1 -0.000025( 26) 3 -0.000007( 46) 0 7 H 6 0.000000( 6) 4 -0.000001( 27) 1 -0.000001( 47) 0 8 C 1 -0.000010( 7) 4 -0.000017( 28) 6 0.000020( 48) 0 9 H 8 0.000000( 8) 1 -0.000003( 29) 4 -0.000007( 49) 0 10 C 8 -0.000011( 9) 1 -0.000025( 30) 4 -0.000011( 50) 0 11 H 10 0.000000( 10) 8 -0.000001( 31) 1 0.000000( 51) 0 12 C 4 0.000022( 11) 1 0.000059( 32) 8 0.000013( 52) 0 13 C 12 -0.000014( 12) 4 0.000060( 33) 1 0.000000( 53) 0 14 C 13 -0.000018( 13) 12 -0.000023( 34) 4 -0.000029( 54) 0 15 C 14 -0.000002( 14) 13 -0.000003( 35) 12 -0.000018( 55) 0 16 C 15 -0.000001( 15) 14 -0.000001( 36) 13 -0.000009( 56) 0 17 C 16 -0.000002( 16) 15 0.000000( 37) 14 -0.000002( 57) 0 18 H 13 -0.000002( 17) 12 -0.000001( 38) 4 0.000004( 58) 0 19 H 14 -0.000001( 18) 13 -0.000001( 39) 12 0.000005( 59) 0 20 H 16 0.000000( 19) 15 0.000000( 40) 14 0.000001( 60) 0 21 H 17 0.000000( 20) 16 0.000000( 41) 15 0.000001( 61) 0 22 O 15 0.000000( 21) 14 0.000000( 42) 13 -0.000005( 62) 0 23 O 12 0.000001( 22) 4 -0.000003( 43) 1 0.000004( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000060270 RMS 0.000014344 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 0.2995 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 1.262505 -0.000102 2.180353 2 1 0 1.254850 -0.000102 3.290472 3 1 0 2.322096 -0.000103 1.887025 4 6 0 0.435743 -1.155159 1.631884 5 1 0 0.746337 -2.183871 1.717325 6 6 0 -0.909731 -0.699512 1.562275 7 1 0 -1.772016 -1.332238 1.432268 8 6 0 0.435735 1.154964 1.631898 9 1 0 0.746293 2.183681 1.717439 10 6 0 -0.909737 0.699300 1.562296 11 1 0 -1.772030 1.332019 1.432311 12 6 0 -0.045019 -1.464808 -1.050296 13 6 0 1.008025 -0.705376 -0.324195 14 6 0 1.008012 0.705423 -0.324089 15 6 0 -0.045030 1.464933 -1.050135 16 6 0 -1.143570 0.666893 -1.688275 17 6 0 -1.143563 -0.666702 -1.688351 18 1 0 1.953754 -1.243584 -0.206750 19 1 0 1.953753 1.243615 -0.206616 20 1 0 -1.930751 1.264176 -2.154707 21 1 0 -1.930738 -1.263939 -2.154853 22 8 0 -0.032016 2.677139 -1.129194 23 8 0 -0.032022 -2.677008 -1.129470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110146 0.000000 3 H 1.099443 1.763145 0.000000 4 C 1.522665 2.180828 2.226562 0.000000 5 H 2.291216 2.739019 2.698269 1.077969 0.000000 6 C 2.364277 2.856791 3.322551 1.422238 2.229333 7 H 3.397430 3.793340 4.329335 2.223826 2.673694 8 C 1.522673 2.180825 2.226574 2.310123 3.354339 9 H 2.291217 2.738973 2.698301 3.354343 4.367552 10 C 2.364275 2.856780 3.322553 2.292199 3.328557 11 H 3.397428 3.793324 4.329340 3.331688 4.334153 12 C 3.780486 4.762068 4.046782 2.742463 2.966989 13 C 2.614371 3.691092 2.667150 2.087117 2.534213 14 C 2.614337 3.691036 2.667134 2.759544 3.547374 15 C 3.780480 4.762026 4.046792 3.780113 4.647459 16 C 4.604385 5.566437 5.023792 4.103359 4.826667 17 C 4.604388 5.566456 5.023790 3.709011 4.179971 18 H 2.778908 3.776941 2.462887 2.385949 2.458468 19 H 2.778898 3.776893 2.462893 3.382093 4.111820 20 H 5.530645 6.434006 6.001725 5.078558 5.835106 21 H 5.530651 6.434037 6.001721 4.466704 4.796538 22 O 4.449326 5.325138 4.669801 4.746457 5.686644 23 O 4.449331 5.325200 4.669789 3.187460 2.992202 6 7 8 9 10 6 C 0.000000 7 H 1.077394 0.000000 8 C 2.292206 3.331694 0.000000 9 H 3.328558 4.334153 1.077971 0.000000 10 C 1.398811 2.210786 1.422241 2.229326 0.000000 11 H 2.210784 2.664256 2.223827 2.673682 1.077394 12 C 2.856384 3.027081 3.780012 4.647365 3.500962 13 C 2.690092 3.347647 2.759472 3.547312 3.034761 14 C 3.034790 3.868514 2.086977 2.534083 2.690028 15 C 3.501031 4.119341 2.742356 2.966860 2.856346 16 C 3.533810 3.758890 3.708903 4.179846 3.259132 17 C 3.259191 3.252100 4.103255 4.826556 3.533744 18 H 3.409548 4.071315 3.382018 4.111765 3.886375 19 H 3.886420 4.816877 2.385869 2.458387 3.409532 20 H 4.326027 4.430909 4.466605 4.796412 3.895853 21 H 3.895904 3.591280 5.078461 5.835000 4.325962 22 O 4.406377 5.065944 3.187387 2.992087 3.453457 23 O 3.453455 3.376165 4.746363 5.686560 4.406296 11 12 13 14 15 11 H 0.000000 12 C 4.119241 0.000000 13 C 3.868462 1.487568 0.000000 14 C 3.347566 2.519157 1.410799 0.000000 15 C 3.027001 2.929741 2.519158 1.487581 0.000000 16 C 3.251986 2.481527 2.893647 2.547900 1.500293 17 C 3.758775 1.500296 2.547891 2.893651 2.481524 18 H 4.816816 2.180735 1.094470 2.169521 3.470231 19 H 4.071284 3.470222 2.169515 1.094475 2.180743 20 H 3.591169 3.496150 3.983254 3.507093 2.194613 21 H 4.430794 2.194614 3.507082 3.983257 3.496146 22 O 3.376138 4.142718 3.629203 2.370130 1.214851 23 O 5.065831 1.214852 2.370125 3.629207 4.142721 16 17 18 19 20 16 C 0.000000 17 C 1.333595 0.000000 18 H 3.929154 3.481567 0.000000 19 H 3.481570 3.929149 2.487198 0.000000 20 H 1.092685 2.136689 5.017248 4.345670 0.000000 21 H 2.136689 1.092685 4.345665 5.017243 2.528115 22 O 2.364151 3.567837 4.490685 2.617140 2.579406 23 O 3.567839 2.364150 2.617140 4.490684 4.493241 21 22 23 21 H 0.000000 22 O 4.493241 0.000000 23 O 2.579399 5.354147 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0631514 1.0510175 0.6840413 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.1321682388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= 2.383860 -0.000193 4.117784 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(RPM6) = 0.464512172322E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=8.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.27D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.77D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.44D-05 Max=3.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.30D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=9.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.25D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=4.27D-08 Max=4.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=9.26D-09 Max=1.34D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.24D-09 Max=3.20D-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 0.000740323 -0.000000133 0.001044171 2 1 -0.000280125 -0.000000481 -0.000042632 3 1 0.000120223 0.000000300 0.000335495 4 6 0.006146119 0.001393277 -0.012097549 5 1 -0.000101036 0.000089220 0.000070190 6 6 -0.003195067 0.003527677 -0.000211714 7 1 0.000024141 -0.000064897 0.000449475 8 6 0.006151666 -0.001390552 -0.012098922 9 1 -0.000100937 -0.000088660 0.000071651 10 6 -0.003200540 -0.003529281 -0.000212121 11 1 0.000023998 0.000064995 0.000449902 12 6 0.000246310 -0.000134766 0.000371270 13 6 -0.003893938 -0.005445936 0.011957647 14 6 -0.003895161 0.005444495 0.011959386 15 6 0.000246484 0.000134567 0.000369276 16 6 0.000489053 -0.000009048 0.000062651 17 6 0.000488636 0.000009101 0.000062603 18 1 0.000062379 0.000345485 -0.000846437 19 1 0.000062434 -0.000345271 -0.000847195 20 1 0.000047384 0.000006405 -0.000014652 21 1 0.000047347 -0.000006370 -0.000014662 22 8 -0.000114870 0.000091644 -0.000408759 23 8 -0.000114823 -0.000091770 -0.000409073 ------------------------------------------------------------------- Cartesian Forces: Max 0.012098922 RMS 0.003402055 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000043( 1) 3 H 1 0.000024( 2) 2 0.000569( 23) 4 C 1 -0.005491( 3) 3 0.000702( 24) 2 0.000001( 44) 0 5 H 4 -0.000111( 4) 1 0.000056( 25) 3 0.000172( 45) 0 6 C 4 0.004093( 5) 1 -0.006110( 26) 3 -0.001166( 46) 0 7 H 6 -0.000039( 6) 4 -0.000123( 27) 1 0.000743( 47) 0 8 C 1 -0.001249( 7) 4 -0.022821( 28) 6 0.001657( 48) 0 9 H 8 -0.000110( 8) 1 0.000054( 29) 4 -0.000174( 49) 0 10 C 8 0.004099( 9) 1 -0.006110( 30) 4 -0.000489( 50) 0 11 H 10 -0.000039( 10) 8 -0.000123( 31) 1 -0.000744( 51) 0 12 C 4 -0.020692( 11) 1 -0.039482( 32) 8 -0.030908( 52) 0 13 C 12 0.006109( 12) 4 -0.078351( 33) 1 -0.021889( 53) 0 14 C 13 0.005326( 13) 12 0.009407( 34) 4 0.022742( 54) 0 15 C 14 -0.000769( 14) 13 -0.001307( 35) 12 -0.002689( 55) 0 16 C 15 -0.000826( 15) 14 -0.002593( 36) 13 -0.001851( 56) 0 17 C 16 -0.000003( 16) 15 -0.001278( 37) 14 -0.000486( 57) 0 18 H 13 -0.000238( 17) 12 -0.000185( 38) 4 0.001655( 58) 0 19 H 14 -0.000238( 18) 13 -0.000540( 39) 12 0.001513( 59) 0 20 H 16 -0.000024( 19) 15 -0.000049( 40) 14 0.000069( 60) 0 21 H 17 -0.000024( 20) 16 0.000049( 41) 15 0.000064( 61) 0 22 O 15 0.000116( 21) 14 0.000710( 42) 13 0.000546( 62) 0 23 O 12 0.000116( 22) 4 0.000956( 43) 1 0.000099( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.078351465 RMS 0.013170655 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 = 0.000011901 at pt 45 Maximum DWI gradient std dev = 0.021730299 at pt 33 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29945 NET REACTION COORDINATE UP TO THIS POINT = 0.29945 # 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 1.263620 -0.000103 2.182010 2 1 0 1.249570 -0.000108 3.290435 3 1 0 2.325120 -0.000100 1.893326 4 6 0 0.445389 -1.152730 1.612492 5 1 0 0.744888 -2.183499 1.718924 6 6 0 -0.914651 -0.693683 1.561988 7 1 0 -1.772407 -1.334164 1.440916 8 6 0 0.445384 1.152539 1.612505 9 1 0 0.744842 2.183311 1.719058 10 6 0 -0.914659 0.693470 1.562010 11 1 0 -1.772424 1.333945 1.440967 12 6 0 -0.044577 -1.464913 -1.049754 13 6 0 1.001570 -0.713522 -0.305047 14 6 0 1.001556 0.713567 -0.304938 15 6 0 -0.044588 1.465038 -1.049596 16 6 0 -1.142838 0.666874 -1.688212 17 6 0 -1.142832 -0.666682 -1.688289 18 1 0 1.958475 -1.239195 -0.222664 19 1 0 1.958474 1.239228 -0.222539 20 1 0 -1.929903 1.264208 -2.154900 21 1 0 -1.929891 -1.263970 -2.155045 22 8 0 -0.032181 2.677367 -1.129699 23 8 0 -0.032187 -2.677236 -1.129976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108515 0.000000 3 H 1.100055 1.763157 0.000000 4 C 1.523943 2.188776 2.222794 0.000000 5 H 2.291452 2.737070 2.700885 1.078662 0.000000 6 C 2.368616 2.855245 3.329708 1.436309 2.235677 7 H 3.397999 3.785864 4.332912 2.231810 2.671223 8 C 1.523951 2.188780 2.222801 2.305269 3.351146 9 H 2.291451 2.737022 2.700913 3.351149 4.366810 10 C 2.368616 2.855239 3.329712 2.293629 3.325007 11 H 3.397998 3.785852 4.332917 3.336415 4.334343 12 C 3.781712 4.760012 4.052513 2.724900 2.967356 13 C 2.600594 3.673957 2.663382 2.044309 2.514593 14 C 2.600559 3.673901 2.663364 2.732933 3.543288 15 C 3.781709 4.759976 4.052522 3.765568 4.647558 16 C 4.605922 5.563759 5.029812 4.089997 4.826667 17 C 4.605925 5.563776 5.029810 3.695111 4.180110 18 H 2.792960 3.792064 2.479354 2.380064 2.476746 19 H 2.792959 3.792030 2.479365 3.373164 4.117904 20 H 5.532256 6.431113 6.007648 5.067232 5.835041 21 H 5.532261 6.431141 6.007645 4.455184 4.796625 22 O 4.451444 5.324410 4.675936 4.734694 5.687399 23 O 4.451450 5.324467 4.675928 3.173850 2.993969 6 7 8 9 10 6 C 0.000000 7 H 1.077321 0.000000 8 C 2.293639 3.336424 0.000000 9 H 3.325008 4.334344 1.078666 0.000000 10 C 1.387152 2.204924 1.436319 2.235674 0.000000 11 H 2.204925 2.668108 2.231816 2.671215 1.077321 12 C 2.858850 3.034128 3.765466 4.647477 3.498138 13 C 2.675465 3.335945 2.732861 3.543241 3.022824 14 C 3.022848 3.864722 2.044165 2.514480 2.675403 15 C 3.498207 4.125959 2.724795 2.967249 2.858816 16 C 3.530862 3.767221 3.695004 4.180002 3.258331 17 C 3.258389 3.260954 4.089894 4.826572 3.530796 18 H 3.425992 4.086074 3.373082 4.117856 3.895530 19 H 3.895578 4.827929 2.379988 2.476690 3.425984 20 H 4.321959 4.439171 4.455087 4.796516 3.895110 21 H 3.895161 3.600093 5.067137 5.834949 4.321894 22 O 4.403170 5.072359 3.173776 2.993873 3.458311 23 O 3.458308 3.382558 4.734601 5.687327 4.403090 11 12 13 14 15 11 H 0.000000 12 C 4.125863 0.000000 13 C 3.864677 1.487817 0.000000 14 C 3.335868 2.528818 1.427089 0.000000 15 C 3.034058 2.929951 2.528819 1.487832 0.000000 16 C 3.260847 2.481596 2.901228 2.552265 1.500350 17 C 3.767112 1.500354 2.552256 2.901232 2.481592 18 H 4.827869 2.178818 1.094891 2.176176 3.465394 19 H 4.086052 3.465383 2.176168 1.094898 2.178823 20 H 3.599989 3.496269 3.990852 3.509846 2.194639 21 H 4.439061 2.194642 3.509836 3.990856 3.496265 22 O 3.382536 4.143070 3.639618 2.367563 1.215036 23 O 5.072252 1.215037 2.367558 3.639623 4.143072 16 17 18 19 20 16 C 0.000000 17 C 1.333556 0.000000 18 H 3.924166 3.477634 0.000000 19 H 3.477632 3.924158 2.478423 0.000000 20 H 1.092738 2.136714 5.011990 4.342132 0.000000 21 H 2.136713 1.092738 4.342131 5.011982 2.528178 22 O 2.363806 3.567665 4.486076 2.617993 2.578643 23 O 3.567667 2.363804 2.617998 4.486074 4.492970 21 22 23 21 H 0.000000 22 O 4.492970 0.000000 23 O 2.578637 5.354603 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0637190 1.0543022 0.6852342 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.3169543021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= 0.000046 0.000000 -0.000054 Rot= 1.000000 0.000000 -0.000047 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(RPM6) = 0.427250364974E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=8.90D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.25D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.80D-04 Max=5.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.40D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.53D-07 Max=8.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.91D-07 Max=2.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=3.85D-08 Max=5.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.56D-09 Max=9.49D-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 0.001525912 -0.000000128 0.001883524 2 1 -0.000608218 -0.000000060 -0.000051405 3 1 0.000300282 0.000000004 0.000705361 4 6 0.011630551 0.003068097 -0.024386435 5 1 -0.000178629 0.000161764 0.000111719 6 6 -0.005714682 0.006084696 -0.000393673 7 1 0.000013361 -0.000179853 0.000965516 8 6 0.011631987 -0.003065763 -0.024388197 9 1 -0.000178793 -0.000161981 0.000112410 10 6 -0.005714859 -0.006084602 -0.000393808 11 1 0.000013371 0.000179816 0.000965674 12 6 0.000365970 -0.000328293 0.000747001 13 6 -0.007805417 -0.009867453 0.024168931 14 6 -0.007806319 0.009865535 0.024171974 15 6 0.000365893 0.000328214 0.000746063 16 6 0.000981744 -0.000038517 0.000046871 17 6 0.000981632 0.000038404 0.000047367 18 1 0.000263407 0.000590376 -0.001610907 19 1 0.000263175 -0.000590266 -0.001611211 20 1 0.000082407 0.000007926 -0.000015011 21 1 0.000082406 -0.000007948 -0.000014956 22 8 -0.000247583 0.000251821 -0.000903419 23 8 -0.000247598 -0.000251789 -0.000903388 ------------------------------------------------------------------- Cartesian Forces: Max 0.024388197 RMS 0.006728571 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000051( 1) 3 H 1 0.000097( 2) 2 0.001114( 23) 4 C 1 -0.010465( 3) 3 0.001444( 24) 2 0.000000( 44) 0 5 H 4 -0.000200( 4) 1 0.000107( 25) 3 0.000285( 45) 0 6 C 4 0.007247( 5) 1 -0.010336( 26) 3 -0.002333( 46) 0 7 H 6 -0.000030( 6) 4 -0.000284( 27) 1 0.001608( 47) 0 8 C 1 -0.001883( 7) 4 -0.042539( 28) 6 0.002507( 48) 0 9 H 8 -0.000201( 8) 1 0.000107( 29) 4 -0.000286( 49) 0 10 C 8 0.007247( 9) 1 -0.010336( 30) 4 -0.000173( 50) 0 11 H 10 -0.000030( 10) 8 -0.000284( 31) 1 -0.001609( 51) 0 12 C 4 -0.041751( 11) 1 -0.080071( 32) 8 -0.061770( 52) 0 13 C 12 0.012564( 12) 4 -0.158361( 33) 1 -0.043986( 53) 0 14 C 13 0.009857( 13) 12 0.018961( 34) 4 0.045604( 54) 0 15 C 14 -0.001258( 14) 13 -0.002575( 35) 12 -0.005750( 55) 0 16 C 15 -0.001586( 15) 14 -0.004953( 36) 13 -0.004025( 56) 0 17 C 16 -0.000030( 16) 15 -0.002446( 37) 14 -0.001081( 57) 0 18 H 13 -0.000295( 17) 12 -0.000344( 38) 4 0.003200( 58) 0 19 H 14 -0.000295( 18) 13 -0.001056( 39) 12 0.002918( 59) 0 20 H 16 -0.000049( 19) 15 -0.000086( 40) 14 0.000102( 60) 0 21 H 17 -0.000049( 20) 16 0.000085( 41) 15 0.000095( 61) 0 22 O 15 0.000306( 21) 14 0.001555( 42) 13 0.001207( 62) 0 23 O 12 0.000306( 22) 4 0.002102( 43) 1 0.000207( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.158360766 RMS 0.026445401 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 = 0.000012708 at pt 13 Maximum DWI gradient std dev = 0.011857907 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29936 NET REACTION COORDINATE UP TO THIS POINT = 0.59881 # 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 1.264827 -0.000103 2.183445 2 1 0 1.243518 -0.000108 3.290074 3 1 0 2.328231 -0.000100 1.900137 4 6 0 0.454655 -1.150214 1.592768 5 1 0 0.743483 -2.182538 1.719963 6 6 0 -0.919113 -0.688854 1.561677 7 1 0 -1.772637 -1.336262 1.450473 8 6 0 0.454651 1.150025 1.592780 9 1 0 0.743436 2.182349 1.720103 10 6 0 -0.919122 0.688641 1.561699 11 1 0 -1.772654 1.336042 1.450524 12 6 0 -0.044343 -1.465165 -1.049125 13 6 0 0.995191 -0.721333 -0.285500 14 6 0 0.995177 0.721376 -0.285389 15 6 0 -0.044354 1.465290 -1.048967 16 6 0 -1.142036 0.666841 -1.688202 17 6 0 -1.142030 -0.666650 -1.688278 18 1 0 1.962253 -1.234263 -0.237652 19 1 0 1.962249 1.234298 -0.237530 20 1 0 -1.929128 1.264224 -2.155012 21 1 0 -1.929116 -1.263986 -2.155157 22 8 0 -0.032321 2.677536 -1.130271 23 8 0 -0.032327 -2.677405 -1.130548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106834 0.000000 3 H 1.100496 1.763101 0.000000 4 C 1.525790 2.196792 2.219803 0.000000 5 H 2.291209 2.734645 2.703132 1.079487 0.000000 6 C 2.372881 2.852841 3.336791 1.449503 2.240619 7 H 3.398346 3.777119 4.336432 2.239574 2.668271 8 C 1.525799 2.196798 2.219810 2.300239 3.347473 9 H 2.291207 2.734594 2.703159 3.347475 4.364887 10 C 2.372882 2.852835 3.336795 2.295565 3.321591 11 H 3.398345 3.777107 4.336437 3.341050 4.334045 12 C 3.782834 4.757480 4.058776 2.706989 2.967009 13 C 2.586226 3.656030 2.659733 2.001003 2.494065 14 C 2.586190 3.655973 2.659715 2.706009 3.538008 15 C 3.782832 4.757445 4.058786 3.750819 4.646968 16 C 4.607326 5.560478 5.036243 4.076258 4.825943 17 C 4.607329 5.560495 5.036241 3.680829 4.179615 18 H 2.805577 3.805859 2.495444 2.372836 2.493367 19 H 2.805577 3.805827 2.495456 3.362846 4.122128 20 H 5.533722 6.427533 6.013972 5.055471 5.834248 21 H 5.533727 6.427560 6.013969 4.443225 4.796152 22 O 4.453432 5.323250 4.682448 4.722686 5.687356 23 O 4.453437 5.323306 4.682440 3.160049 2.995360 6 7 8 9 10 6 C 0.000000 7 H 1.077036 0.000000 8 C 2.295576 3.341060 0.000000 9 H 3.321592 4.334045 1.079491 0.000000 10 C 1.377494 2.200248 1.449515 2.240615 0.000000 11 H 2.200248 2.672304 2.239582 2.668261 1.077036 12 C 2.860798 3.041645 3.750716 4.646888 3.495785 13 C 2.660391 3.324547 2.705938 3.537964 3.010774 14 C 3.010798 3.861073 2.000856 2.493955 2.660328 15 C 3.495855 4.133141 2.706885 2.966907 2.860766 16 C 3.528359 3.776421 3.680723 4.179511 3.257609 17 C 3.257666 3.270749 4.076154 4.825851 3.528292 18 H 3.440541 4.099947 3.362762 4.122081 3.903529 19 H 3.903576 4.838027 2.372760 2.493317 3.440533 20 H 4.318381 4.448206 4.443128 4.796047 3.894271 21 H 3.894321 3.609747 5.055376 5.834158 4.318316 22 O 4.400632 5.079322 3.159975 2.995270 3.462488 23 O 3.462484 3.389544 4.722592 5.687286 4.400552 11 12 13 14 15 11 H 0.000000 12 C 4.133045 0.000000 13 C 3.861028 1.488973 0.000000 14 C 3.324469 2.538671 1.442708 0.000000 15 C 3.041576 2.930454 2.538672 1.488988 0.000000 16 C 3.270644 2.481692 2.909010 2.557057 1.500349 17 C 3.776313 1.500353 2.557047 2.909015 2.481688 18 H 4.837968 2.176748 1.095716 2.182209 3.460099 19 H 4.099924 3.460087 2.182199 1.095723 2.176751 20 H 3.609644 3.496421 3.998644 3.513081 2.194570 21 H 4.448096 2.194573 3.513070 3.998648 3.496417 22 O 3.389523 4.143513 3.649894 2.365617 1.215029 23 O 5.079215 1.215031 2.365611 3.649899 4.143515 16 17 18 19 20 16 C 0.000000 17 C 1.333490 0.000000 18 H 3.918533 3.473193 0.000000 19 H 3.473190 3.918523 2.468561 0.000000 20 H 1.092836 2.136735 5.006151 4.338255 0.000000 21 H 2.136735 1.092836 4.338255 5.006141 2.528210 22 O 2.363398 3.567408 4.480766 2.618823 2.577872 23 O 3.567410 2.363396 2.618829 4.480763 4.492640 21 22 23 21 H 0.000000 22 O 4.492640 0.000000 23 O 2.577865 5.354941 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0643161 1.0576745 0.6864204 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.5163313717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= 0.000023 0.000000 -0.000025 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(RPM6) = 0.368384575952E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.13D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.24D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.74D-04 Max=4.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=8.50D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.12D-06 Max=4.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.76D-07 Max=1.02D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=1.67D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.82D-08 Max=5.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.63D-09 Max=9.23D-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 0.002173365 -0.000000056 0.002129752 2 1 -0.000960186 -0.000000008 -0.000099022 3 1 0.000446409 -0.000000016 0.001045764 4 6 0.015336975 0.004438253 -0.034072293 5 1 -0.000216578 0.000249794 0.000080172 6 6 -0.007008168 0.006989001 -0.000587682 7 1 0.000019107 -0.000293637 0.001451025 8 6 0.015338159 -0.004435297 -0.034073769 9 1 -0.000216742 -0.000249956 0.000080859 10 6 -0.007007896 -0.006988754 -0.000587997 11 1 0.000019132 0.000293620 0.001451108 12 6 0.000198638 -0.000594954 0.001231939 13 6 -0.010765920 -0.012817176 0.033868520 14 6 -0.010766897 0.012814168 0.033871592 15 6 0.000198495 0.000594831 0.001231185 16 6 0.001471480 -0.000077457 -0.000032268 17 6 0.001471359 0.000077327 -0.000031698 18 1 0.000313156 0.000825186 -0.002056598 19 1 0.000312942 -0.000824960 -0.002056824 20 1 0.000106820 0.000003927 -0.000009354 21 1 0.000106813 -0.000003957 -0.000009283 22 8 -0.000285225 0.000295755 -0.001412637 23 8 -0.000285239 -0.000295634 -0.001412493 ------------------------------------------------------------------- Cartesian Forces: Max 0.034073769 RMS 0.009264009 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000099( 1) 3 H 1 0.000145( 2) 2 0.001551( 23) 4 C 1 -0.013708( 3) 3 0.002087( 24) 2 0.000000( 44) 0 5 H 4 -0.000298( 4) 1 0.000149( 25) 3 0.000253( 45) 0 6 C 4 0.008699( 5) 1 -0.011486( 26) 3 -0.003215( 46) 0 7 H 6 -0.000031( 6) 4 -0.000464( 27) 1 0.002421( 47) 0 8 C 1 -0.001630( 7) 4 -0.053864( 28) 6 0.002425( 48) 0 9 H 8 -0.000298( 8) 1 0.000149( 29) 4 -0.000254( 49) 0 10 C 8 0.008699( 9) 1 -0.011485( 30) 4 0.000789( 50) 0 11 H 10 -0.000031( 10) 8 -0.000465( 31) 1 -0.002421( 51) 0 12 C 4 -0.058789( 11) 1 -0.113291( 32) 8 -0.086250( 52) 0 13 C 12 0.017883( 12) 4 -0.223627( 33) 1 -0.061656( 53) 0 14 C 13 0.012882( 13) 12 0.026593( 34) 4 0.063789( 54) 0 15 C 14 -0.001604( 14) 13 -0.003831( 35) 12 -0.008745( 55) 0 16 C 15 -0.002277( 15) 14 -0.007070( 36) 13 -0.006477( 56) 0 17 C 16 -0.000073( 16) 15 -0.003495( 37) 14 -0.001767( 57) 0 18 H 13 -0.000433( 17) 12 -0.000341( 38) 4 0.004116( 58) 0 19 H 14 -0.000433( 18) 13 -0.001453( 39) 12 0.003718( 59) 0 20 H 16 -0.000071( 19) 15 -0.000106( 40) 14 0.000116( 60) 0 21 H 17 -0.000071( 20) 16 0.000105( 41) 15 0.000108( 61) 0 22 O 15 0.000382( 21) 14 0.002237( 42) 13 0.002001( 62) 0 23 O 12 0.000382( 22) 4 0.003259( 43) 1 0.000093( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.223627298 RMS 0.037076809 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 = 0.000016254 at pt 28 Maximum DWI gradient std dev = 0.006882964 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 0.89818 # 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 1.266099 -0.000103 2.184522 2 1 0 1.236337 -0.000108 3.289303 3 1 0 2.331495 -0.000100 1.907672 4 6 0 0.463457 -1.147567 1.572711 5 1 0 0.742208 -2.181018 1.720217 6 6 0 -0.922970 -0.685001 1.561317 7 1 0 -1.772622 -1.338552 1.460967 8 6 0 0.463454 1.147379 1.572722 9 1 0 0.742161 2.180828 1.720361 10 6 0 -0.922979 0.684788 1.561338 11 1 0 -1.772638 1.338332 1.461019 12 6 0 -0.044316 -1.465532 -1.048309 13 6 0 0.988801 -0.728637 -0.265546 14 6 0 0.988786 0.728678 -0.265433 15 6 0 -0.044327 1.465657 -1.048152 16 6 0 -1.141131 0.666792 -1.688248 17 6 0 -1.141125 -0.666601 -1.688324 18 1 0 1.964930 -1.228835 -0.251288 19 1 0 1.964926 1.228872 -0.251167 20 1 0 -1.928379 1.264213 -2.155056 21 1 0 -1.928367 -1.263975 -2.155200 22 8 0 -0.032426 2.677655 -1.130934 23 8 0 -0.032432 -2.677524 -1.131210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105182 0.000000 3 H 1.100779 1.763030 0.000000 4 C 1.528143 2.204698 2.217756 0.000000 5 H 2.290509 2.731769 2.705064 1.080500 0.000000 6 C 2.376867 2.849144 3.343739 1.461602 2.244134 7 H 3.398353 3.766706 4.339904 2.247001 2.664832 8 C 1.528153 2.204705 2.217764 2.294946 3.343305 9 H 2.290506 2.731716 2.705091 3.343305 4.361846 10 C 2.376867 2.849138 3.343743 2.297795 3.318273 11 H 3.398351 3.766693 4.339909 3.345489 4.333297 12 C 3.783632 4.754200 4.065684 2.688621 2.965683 13 C 2.571087 3.637167 2.656401 1.957212 2.472544 14 C 2.571051 3.637109 2.656383 2.678627 3.531280 15 C 3.783629 4.754165 4.065694 3.735734 4.645508 16 C 4.608455 5.556359 5.043264 4.062076 4.824378 17 C 4.608458 5.556375 5.043262 3.666110 4.178343 18 H 2.816259 3.817905 2.511028 2.363895 2.507695 19 H 2.816259 3.817874 2.511041 3.350880 4.124165 20 H 5.534900 6.423004 6.020861 5.043194 5.832614 21 H 5.534905 6.423031 6.020858 4.430767 4.794976 22 O 4.455199 5.321529 4.689522 4.710406 5.686460 23 O 4.455204 5.321585 4.689515 3.146087 2.996201 6 7 8 9 10 6 C 0.000000 7 H 1.076618 0.000000 8 C 2.297807 3.345501 0.000000 9 H 3.318272 4.333295 1.080505 0.000000 10 C 1.369789 2.196786 1.461614 2.244129 0.000000 11 H 2.196787 2.676884 2.247009 2.664821 1.076617 12 C 2.862064 3.049530 3.735631 4.645431 3.493735 13 C 2.644655 3.313352 2.678555 3.531239 2.998363 14 C 2.998386 3.857366 1.957064 2.472437 2.644592 15 C 3.493805 4.140806 2.688517 2.965586 2.862032 16 C 3.526274 3.786521 3.666004 4.178243 3.256951 17 C 3.257007 3.281515 4.061972 4.824288 3.526208 18 H 3.452718 4.112560 3.350796 4.124120 3.909934 19 H 3.909981 4.846888 2.363817 2.507648 3.452709 20 H 4.315287 4.458056 4.430671 4.794874 3.893347 21 H 3.893396 3.620288 5.043098 5.832526 4.315222 22 O 4.398720 5.086860 3.146013 2.996115 3.465968 23 O 3.465964 3.397130 4.710312 5.686391 4.398640 11 12 13 14 15 11 H 0.000000 12 C 4.140710 0.000000 13 C 3.857322 1.490994 0.000000 14 C 3.313273 2.548481 1.457316 0.000000 15 C 3.049461 2.931190 2.548481 1.491010 0.000000 16 C 3.281410 2.481800 2.916834 2.562183 1.500296 17 C 3.786413 1.500300 2.562173 2.916838 2.481796 18 H 4.846830 2.174475 1.096918 2.187445 3.454330 19 H 4.112535 3.454316 2.187434 1.096925 2.174477 20 H 3.620186 3.496582 4.006449 3.516720 2.194417 21 H 4.457947 2.194420 3.516710 4.006454 3.496578 22 O 3.397108 4.144028 3.659867 2.364419 1.214880 23 O 5.086754 1.214882 2.364413 3.659873 4.144031 16 17 18 19 20 16 C 0.000000 17 C 1.333393 0.000000 18 H 3.912273 3.468250 0.000000 19 H 3.468245 3.912261 2.457706 0.000000 20 H 1.092968 2.136738 4.999747 4.334035 0.000000 21 H 2.136738 1.092968 4.334037 4.999736 2.528188 22 O 2.362921 3.567064 4.474804 2.619614 2.577068 23 O 3.567066 2.362919 2.619622 4.474800 4.492234 21 22 23 21 H 0.000000 22 O 4.492234 0.000000 23 O 2.577061 5.355179 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0650065 1.0612021 0.6876201 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.7392939290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000002 0.000000 0.000011 Rot= 1.000000 0.000000 -0.000044 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(RPM6) = 0.294354344815E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.64D-04 Max=3.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=7.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.87D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.50D-06 Max=4.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.85D-07 Max=8.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.41D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=3.10D-08 Max=4.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=8.33D-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 0.002625468 0.000000038 0.001715205 2 1 -0.001328854 0.000000007 -0.000184267 3 1 0.000554578 -0.000000015 0.001351866 4 6 0.017181857 0.005437534 -0.040634279 5 1 -0.000218279 0.000355100 -0.000041415 6 6 -0.007075546 0.006594387 -0.000800565 7 1 0.000056748 -0.000385372 0.001858170 8 6 0.017182629 -0.005433854 -0.040634263 9 1 -0.000218438 -0.000355253 -0.000040775 10 6 -0.007075158 -0.006593989 -0.000800980 11 1 0.000056799 0.000385358 0.001858193 12 6 -0.000162209 -0.000862438 0.001893415 13 6 -0.012779816 -0.014136710 0.040517299 14 6 -0.012780611 0.014132761 0.040519149 15 6 -0.000162214 0.000862173 0.001892841 16 6 0.001949133 -0.000116928 -0.000150261 17 6 0.001949014 0.000116768 -0.000149638 18 1 0.000223088 0.001021866 -0.002164163 19 1 0.000222829 -0.001021601 -0.002164327 20 1 0.000126457 -0.000002441 -0.000001894 21 1 0.000126449 0.000002406 -0.000001813 22 8 -0.000226962 0.000245941 -0.001918861 23 8 -0.000226961 -0.000245739 -0.001918638 ------------------------------------------------------------------- Cartesian Forces: Max 0.040634279 RMS 0.010905919 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000184( 1) 3 H 1 0.000165( 2) 2 0.001894( 23) 4 C 1 -0.015395( 3) 3 0.002631( 24) 2 0.000000( 44) 0 5 H 4 -0.000406( 4) 1 0.000201( 25) 3 0.000054( 45) 0 6 C 4 0.008559( 5) 1 -0.010416( 26) 3 -0.003788( 46) 0 7 H 6 -0.000060( 6) 4 -0.000649( 27) 1 0.003096( 47) 0 8 C 1 -0.000845( 7) 4 -0.057870( 28) 6 0.001853( 48) 0 9 H 8 -0.000406( 8) 1 0.000200( 29) 4 -0.000055( 49) 0 10 C 8 0.008558( 9) 1 -0.010415( 30) 4 0.001935( 50) 0 11 H 10 -0.000060( 10) 8 -0.000649( 31) 1 -0.003096( 51) 0 12 C 4 -0.071030( 11) 1 -0.137482( 32) 8 -0.103486( 52) 0 13 C 12 0.021680( 12) 4 -0.271129( 33) 1 -0.074213( 53) 0 14 C 13 0.014222( 13) 12 0.031976( 34) 4 0.076565( 54) 0 15 C 14 -0.001954( 14) 13 -0.005011( 35) 12 -0.011466( 55) 0 16 C 15 -0.002911( 15) 14 -0.008995( 36) 13 -0.009083( 56) 0 17 C 16 -0.000119( 16) 15 -0.004451( 37) 14 -0.002503( 57) 0 18 H 13 -0.000623( 17) 12 -0.000193( 38) 4 0.004360( 58) 0 19 H 14 -0.000623( 18) 13 -0.001694( 39) 12 0.003882( 59) 0 20 H 16 -0.000092( 19) 15 -0.000119( 40) 14 0.000123( 60) 0 21 H 17 -0.000092( 20) 16 0.000118( 41) 15 0.000114( 61) 0 22 O 15 0.000365( 21) 14 0.002734( 42) 13 0.002900( 62) 0 23 O 12 0.000365( 22) 4 0.004384( 43) 1 -0.000239( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.271129296 RMS 0.044662050 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 = 0.000014593 at pt 45 Maximum DWI gradient std dev = 0.004651187 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 1.19754 # 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 1.267401 -0.000103 2.185157 2 1 0 1.227847 -0.000108 3.288053 3 1 0 2.334908 -0.000101 1.916014 4 6 0 0.471803 -1.144816 1.552400 5 1 0 0.741120 -2.179013 1.719568 6 6 0 -0.926203 -0.681983 1.560892 7 1 0 -1.772287 -1.341020 1.472374 8 6 0 0.471800 1.144630 1.552412 9 1 0 0.741071 2.178822 1.719716 10 6 0 -0.926212 0.681771 1.560913 11 1 0 -1.772303 1.340800 1.472426 12 6 0 -0.044493 -1.465985 -1.047234 13 6 0 0.982347 -0.735437 -0.245274 14 6 0 0.982332 0.735476 -0.245161 15 6 0 -0.044503 1.466110 -1.047077 16 6 0 -1.140102 0.666730 -1.688348 17 6 0 -1.140096 -0.666539 -1.688424 18 1 0 1.966454 -1.222973 -0.263289 19 1 0 1.966448 1.223011 -0.263169 20 1 0 -1.927603 1.264171 -2.155060 21 1 0 -1.927592 -1.263934 -2.155204 22 8 0 -0.032485 2.677730 -1.131701 23 8 0 -0.032491 -2.677598 -1.131977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103605 0.000000 3 H 1.100913 1.762974 0.000000 4 C 1.530924 2.212340 2.216698 0.000000 5 H 2.289410 2.728493 2.706735 1.081683 0.000000 6 C 2.380456 2.843936 3.350511 1.472654 2.246384 7 H 3.397915 3.754402 4.343263 2.254072 2.660930 8 C 1.530935 2.212348 2.216706 2.289447 3.338724 9 H 2.289405 2.728437 2.706761 3.338723 4.357835 10 C 2.380456 2.843930 3.350515 2.300204 3.315004 11 H 3.397913 3.754389 4.343267 3.349731 4.332143 12 C 3.783943 4.749984 4.073230 2.669795 2.963239 13 C 2.555185 3.617372 2.653546 1.913081 2.450042 14 C 2.555149 3.617314 2.653528 2.650918 3.523150 15 C 3.783941 4.749949 4.073239 3.720321 4.643107 16 C 4.609206 5.551254 5.050919 4.047517 4.821944 17 C 4.609209 5.551270 5.050917 3.651015 4.176237 18 H 2.824708 3.827920 2.525973 2.353044 2.519361 19 H 2.824708 3.827889 2.525986 3.337194 4.123887 20 H 5.535696 6.417378 6.028352 5.030471 5.830123 21 H 5.535701 6.417405 6.028349 4.417874 4.793041 22 O 4.456685 5.319161 4.697221 4.697932 5.684729 23 O 4.456690 5.319217 4.697214 3.132031 2.996393 6 7 8 9 10 6 C 0.000000 7 H 1.076114 0.000000 8 C 2.300218 3.349744 0.000000 9 H 3.315002 4.332140 1.081689 0.000000 10 C 1.363754 2.194394 1.472667 2.246378 0.000000 11 H 2.194394 2.681820 2.254080 2.660918 1.076113 12 C 2.862585 3.057664 3.720219 4.643031 3.491807 13 C 2.628242 3.302279 2.650846 3.523110 2.985530 14 C 2.985553 3.853529 1.912934 2.449938 2.628179 15 C 3.491877 4.148837 2.669693 2.963145 2.862553 16 C 3.524535 3.797484 3.650910 4.176139 3.256329 17 C 3.256385 3.293210 4.047414 4.821855 3.524468 18 H 3.462337 4.123669 3.337111 4.123843 3.914496 19 H 3.914542 4.854328 2.352967 2.519316 3.462326 20 H 4.312612 4.468716 4.417779 4.792943 3.892356 21 H 3.892404 3.631719 5.030375 5.830037 4.312546 22 O 4.397324 5.094945 3.131958 2.996310 3.468829 23 O 3.468825 3.405287 4.697839 5.684661 4.397245 11 12 13 14 15 11 H 0.000000 12 C 4.148742 0.000000 13 C 3.853485 1.493733 0.000000 14 C 3.302201 2.558148 1.470913 0.000000 15 C 3.057595 2.932095 2.558148 1.493749 0.000000 16 C 3.293105 2.481907 2.924607 2.567536 1.500191 17 C 3.797376 1.500195 2.567526 2.924612 2.481903 18 H 4.854271 2.171987 1.098400 2.191883 3.448107 19 H 4.123642 3.448092 2.191871 1.098408 2.171988 20 H 3.631617 3.496733 4.014166 3.520647 2.194191 21 H 4.468607 2.194193 3.520636 4.014170 3.496728 22 O 3.405264 4.144593 3.669516 2.363928 1.214631 23 O 5.094840 1.214633 2.363922 3.669521 4.144596 16 17 18 19 20 16 C 0.000000 17 C 1.333269 0.000000 18 H 3.905440 3.462843 0.000000 19 H 3.462837 3.905428 2.445985 0.000000 20 H 1.093121 2.136717 4.992832 4.329501 0.000000 21 H 2.136717 1.093121 4.329505 4.992819 2.528105 22 O 2.362370 3.566634 4.468264 2.620360 2.576215 23 O 3.566635 2.362368 2.620369 4.468259 4.491737 21 22 23 21 H 0.000000 22 O 4.491737 0.000000 23 O 2.576208 5.355328 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0658141 1.0649071 0.6888401 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.9895341416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000026 0.000000 0.000048 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(RPM6) = 0.211181487239E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.53D-04 Max=3.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.03D-05 Max=7.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=4.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.55D-07 Max=7.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.09D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.53D-08 Max=4.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.81D-09 Max=7.38D-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 0.002864091 0.000000143 0.000838520 2 1 -0.001687618 -0.000000004 -0.000293331 3 1 0.000624667 0.000000001 0.001613281 4 6 0.017655946 0.006050570 -0.044421910 5 1 -0.000193599 0.000450199 -0.000213523 6 6 -0.006339209 0.005600250 -0.001015258 7 1 0.000122001 -0.000450722 0.002174846 8 6 0.017656030 -0.006046163 -0.044419416 9 1 -0.000193744 -0.000450312 -0.000212941 10 6 -0.006338808 -0.005599687 -0.001015652 11 1 0.000122060 0.000450713 0.002174819 12 6 -0.000606566 -0.001072912 0.002687000 13 6 -0.014052240 -0.014278728 0.044404235 14 6 -0.014052580 0.014273868 0.044403905 15 6 -0.000606400 0.001072472 0.002686516 16 6 0.002400740 -0.000151791 -0.000275228 17 6 0.002400632 0.000151605 -0.000274589 18 1 0.000057301 0.001164255 -0.002023688 19 1 0.000057035 -0.001163982 -0.002023797 20 1 0.000147281 -0.000009456 0.000001531 21 1 0.000147269 0.000009417 0.000001618 22 8 -0.000092153 0.000150496 -0.002398604 23 8 -0.000092135 -0.000150229 -0.002398333 ------------------------------------------------------------------- Cartesian Forces: Max 0.044421910 RMS 0.011802234 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000293( 1) 3 H 1 0.000161( 2) 2 0.002175( 23) 4 C 1 -0.016030( 3) 3 0.003083( 24) 2 0.000000( 44) 0 5 H 4 -0.000500( 4) 1 0.000260( 25) 3 -0.000241( 45) 0 6 C 4 0.007455( 5) 1 -0.008498( 26) 3 -0.004135( 46) 0 7 H 6 -0.000116( 6) 4 -0.000825( 27) 1 0.003615( 47) 0 8 C 1 0.000047( 7) 4 -0.057311( 28) 6 0.001239( 48) 0 9 H 8 -0.000500( 8) 1 0.000260( 29) 4 0.000240( 49) 0 10 C 8 0.007454( 9) 1 -0.008497( 30) 4 0.002896( 50) 0 11 H 10 -0.000116( 10) 8 -0.000825( 31) 1 -0.003615( 51) 0 12 C 4 -0.078854( 11) 1 -0.153223( 32) 8 -0.114243( 52) 0 13 C 12 0.024005( 12) 4 -0.302146( 33) 1 -0.082145( 53) 0 14 C 13 0.014336( 13) 12 0.035321( 34) 4 0.084409( 54) 0 15 C 14 -0.002381( 14) 13 -0.006073( 35) 12 -0.013850( 55) 0 16 C 15 -0.003500( 15) 14 -0.010771( 36) 13 -0.011667( 56) 0 17 C 16 -0.000161( 16) 15 -0.005338( 37) 14 -0.003233( 57) 0 18 H 13 -0.000817( 17) 12 0.000040( 38) 4 0.004113( 58) 0 19 H 14 -0.000817( 18) 13 -0.001802( 39) 12 0.003587( 59) 0 20 H 16 -0.000112( 19) 15 -0.000129( 40) 14 0.000137( 60) 0 21 H 17 -0.000112( 20) 16 0.000128( 41) 15 0.000127( 61) 0 22 O 15 0.000302( 21) 14 0.003051( 42) 13 0.003837( 62) 0 23 O 12 0.000302( 22) 4 0.005424( 43) 1 -0.000733( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.302145809 RMS 0.049510941 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 = 0.000011986 at pt 45 Maximum DWI gradient std dev = 0.003376284 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 1.49692 # 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 1.268702 -0.000103 2.185298 2 1 0 1.217921 -0.000108 3.286257 3 1 0 2.338441 -0.000100 1.925214 4 6 0 0.479722 -1.142009 1.531916 5 1 0 0.740247 -2.176621 1.717974 6 6 0 -0.928828 -0.679637 1.560394 7 1 0 -1.771556 -1.343644 1.484686 8 6 0 0.479719 1.141825 1.531930 9 1 0 0.740198 2.176430 1.718125 10 6 0 -0.928836 0.679425 1.560416 11 1 0 -1.771572 1.343425 1.484738 12 6 0 -0.044869 -1.466499 -1.045837 13 6 0 0.975778 -0.741775 -0.224784 14 6 0 0.975763 0.741812 -0.224672 15 6 0 -0.044879 1.466624 -1.045680 16 6 0 -1.138927 0.666656 -1.688497 17 6 0 -1.138921 -0.666465 -1.688572 18 1 0 1.966851 -1.216742 -0.273504 19 1 0 1.966844 1.216782 -0.273384 20 1 0 -1.926745 1.264098 -2.155066 21 1 0 -1.926733 -1.263861 -2.155210 22 8 0 -0.032486 2.677764 -1.132586 23 8 0 -0.032491 -2.677632 -1.132862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102129 0.000000 3 H 1.100902 1.762952 0.000000 4 C 1.534062 2.219591 2.216636 0.000000 5 H 2.287989 2.724866 2.708213 1.083012 0.000000 6 C 2.383571 2.837057 3.357069 1.482771 2.247577 7 H 3.396930 3.740016 4.346407 2.260783 2.656582 8 C 1.534074 2.219598 2.216645 2.283833 3.333852 9 H 2.287982 2.724808 2.708238 3.333850 4.353052 10 C 2.383571 2.837051 3.357072 2.302709 3.311746 11 H 3.396928 3.740003 4.346411 3.353793 4.330630 12 C 3.783652 4.744679 4.081377 2.650529 2.959616 13 C 2.538579 3.596681 2.651307 1.868758 2.426637 14 C 2.538544 3.596624 2.651289 2.623059 3.513772 15 C 3.783650 4.744644 4.081386 3.704616 4.639768 16 C 4.609506 5.545042 5.059206 4.032662 4.818669 17 C 4.609508 5.545058 5.059204 3.635615 4.173296 18 H 2.830783 3.835752 2.540208 2.340231 2.528223 19 H 2.830782 3.835720 2.540221 3.321827 4.121315 20 H 5.536050 6.410549 6.036447 5.017397 5.826820 21 H 5.536055 6.410576 6.036444 4.404631 4.790351 22 O 4.457849 5.316078 4.705570 4.685359 5.682241 23 O 4.457854 5.316134 4.705564 3.117940 2.995898 6 7 8 9 10 6 C 0.000000 7 H 1.075559 0.000000 8 C 2.302724 3.353807 0.000000 9 H 3.311744 4.330626 1.083018 0.000000 10 C 1.359062 2.192880 1.482785 2.247570 0.000000 11 H 2.192880 2.687069 2.260792 2.656568 1.075559 12 C 2.862338 3.065957 3.704515 4.639693 3.489834 13 C 2.611178 3.291258 2.622989 3.513733 2.972256 14 C 2.972280 3.849519 1.868615 2.426537 2.611116 15 C 3.489904 4.157136 2.650429 2.959525 2.862307 16 C 3.523059 3.809281 3.635513 4.173201 3.255724 17 C 3.255779 3.305809 4.032560 4.818582 3.522993 18 H 3.469383 4.133162 3.321745 4.121272 3.917106 19 H 3.917150 4.860270 2.340154 2.528180 3.469371 20 H 4.310289 4.480201 4.404538 4.790255 3.891333 21 H 3.891381 3.644076 5.017303 5.826735 4.310224 22 O 4.396329 5.103548 3.117869 2.995819 3.471176 23 O 3.471172 3.414005 4.685267 5.682174 4.396250 11 12 13 14 15 11 H 0.000000 12 C 4.157041 0.000000 13 C 3.849475 1.497021 0.000000 14 C 3.291181 2.567614 1.483588 0.000000 15 C 3.065887 2.933124 2.567614 1.497037 0.000000 16 C 3.305704 2.482001 2.932255 2.573004 1.500035 17 C 3.809174 1.500038 2.572995 2.932259 2.481997 18 H 4.860214 2.169307 1.100087 2.195581 3.441478 19 H 4.133132 3.441463 2.195568 1.100095 2.169307 20 H 3.643974 3.496857 4.021711 3.524735 2.193894 21 H 4.480093 2.193897 3.524725 4.021714 3.496852 22 O 3.413981 4.145189 3.678851 2.364061 1.214317 23 O 5.103443 1.214318 2.364055 3.678857 4.145192 16 17 18 19 20 16 C 0.000000 17 C 1.333122 0.000000 18 H 3.898109 3.457029 0.000000 19 H 3.457021 3.898096 2.433524 0.000000 20 H 1.093288 2.136669 4.985472 4.324696 0.000000 21 H 2.136669 1.093288 4.324700 4.985458 2.527958 22 O 2.361737 3.566117 4.461227 2.621071 2.575293 23 O 3.566118 2.361735 2.621081 4.461222 4.491139 21 22 23 21 H 0.000000 22 O 4.491139 0.000000 23 O 2.575286 5.355396 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0687988 1.0667491 0.6900825 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.2689178610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000047 0.000000 0.000087 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(RPM6) = 0.123723123281E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.26D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.43D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.59D-05 Max=6.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.44D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.64D-07 Max=6.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=8.78D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.06D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.79D-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 0.002901967 0.000000247 -0.000276981 2 1 -0.002009225 -0.000000045 -0.000412547 3 1 0.000656986 0.000000029 0.001818499 4 6 0.017204448 0.006260092 -0.045833277 5 1 -0.000153583 0.000515452 -0.000395321 6 6 -0.005190053 0.004478522 -0.001206037 7 1 0.000205801 -0.000489915 0.002401788 8 6 0.017203624 -0.006254940 -0.045827533 9 1 -0.000153711 -0.000515491 -0.000394778 10 6 -0.005189740 -0.004477789 -0.001206286 11 1 0.000205850 0.000489906 0.002401723 12 6 -0.001063594 -0.001209046 0.003535493 13 6 -0.014732131 -0.013698712 0.045882190 14 6 -0.014731787 0.013692976 0.045879005 15 6 -0.001063229 0.001208416 0.003534990 16 6 0.002811902 -0.000178947 -0.000383353 17 6 0.002811822 0.000178732 -0.000382718 18 1 -0.000130231 0.001248909 -0.001732325 19 1 -0.000130464 -0.001248660 -0.001732407 20 1 0.000173060 -0.000016281 -0.000003805 21 1 0.000173047 0.000016240 -0.000003717 22 8 0.000099600 0.000041484 -0.002831441 23 8 0.000099642 -0.000041180 -0.002831163 ------------------------------------------------------------------- Cartesian Forces: Max 0.045882190 RMS 0.012091643 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000413( 1) 3 H 1 0.000137( 2) 2 0.002454( 23) 4 C 1 -0.015939( 3) 3 0.003462( 24) 2 0.000000( 44) 0 5 H 4 -0.000561( 4) 1 0.000320( 25) 3 -0.000558( 45) 0 6 C 4 0.005915( 5) 1 -0.006594( 26) 3 -0.004355( 46) 0 7 H 6 -0.000189( 6) 4 -0.000983( 27) 1 0.003980( 47) 0 8 C 1 0.000811( 7) 4 -0.054086( 28) 6 0.000819( 48) 0 9 H 8 -0.000561( 8) 1 0.000319( 29) 4 0.000557( 49) 0 10 C 8 0.005914( 9) 1 -0.006591( 30) 4 0.003536( 50) 0 11 H 10 -0.000189( 10) 8 -0.000983( 31) 1 -0.003980( 51) 0 12 C 4 -0.082669( 11) 1 -0.161212( 32) 8 -0.119224( 52) 0 13 C 12 0.024988( 12) 4 -0.318078( 33) 1 -0.085914( 53) 0 14 C 13 0.013697( 13) 12 0.036858( 34) 4 0.087768( 54) 0 15 C 14 -0.002891( 14) 13 -0.006978( 35) 12 -0.015888( 55) 0 16 C 15 -0.004044( 15) 14 -0.012408( 36) 13 -0.014082( 56) 0 17 C 16 -0.000195( 16) 15 -0.006157( 37) 14 -0.003911( 57) 0 18 H 13 -0.000979( 17) 12 0.000304( 38) 4 0.003566( 58) 0 19 H 14 -0.000979( 18) 13 -0.001810( 39) 12 0.003019( 59) 0 20 H 16 -0.000132( 19) 15 -0.000139( 40) 14 0.000170( 60) 0 21 H 17 -0.000132( 20) 16 0.000138( 41) 15 0.000158( 61) 0 22 O 15 0.000223( 21) 14 0.003202( 42) 13 0.004757( 62) 0 23 O 12 0.000223( 22) 4 0.006338( 43) 1 -0.001336( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.318077941 RMS 0.051903817 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 = 0.000009953 at pt 67 Maximum DWI gradient std dev = 0.002566715 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29938 NET REACTION COORDINATE UP TO THIS POINT = 1.79630 # 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 1.269975 -0.000102 2.184913 2 1 0 1.206447 -0.000109 3.283848 3 1 0 2.342053 -0.000100 1.935317 4 6 0 0.487254 -1.139204 1.511336 5 1 0 0.739600 -2.173958 1.715450 6 6 0 -0.930876 -0.677808 1.559822 7 1 0 -1.770354 -1.346407 1.497947 8 6 0 0.487250 1.139023 1.511353 9 1 0 0.739550 2.173767 1.715604 10 6 0 -0.930884 0.677596 1.559843 11 1 0 -1.770369 1.346187 1.497998 12 6 0 -0.045446 -1.467061 -1.044065 13 6 0 0.969049 -0.747719 -0.204177 14 6 0 0.969034 0.747753 -0.204067 15 6 0 -0.045456 1.467185 -1.043909 16 6 0 -1.137582 0.666572 -1.688688 17 6 0 -1.137576 -0.666381 -1.688763 18 1 0 1.966201 -1.210191 -0.281900 19 1 0 1.966192 1.210232 -0.281781 20 1 0 -1.925735 1.263991 -2.155132 21 1 0 -1.925723 -1.263754 -2.155275 22 8 0 -0.032414 2.677760 -1.133605 23 8 0 -0.032420 -2.677629 -1.133881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100769 0.000000 3 H 1.100749 1.762990 0.000000 4 C 1.537502 2.226337 2.217565 0.000000 5 H 2.286338 2.720927 2.709586 1.084462 0.000000 6 C 2.386162 2.828373 3.363384 1.492090 2.247927 7 H 3.395300 3.723346 4.349221 2.267136 2.651795 8 C 1.537514 2.226343 2.217575 2.278227 3.328840 9 H 2.286332 2.720867 2.709611 3.328837 4.347725 10 C 2.386162 2.828367 3.363387 2.305262 3.308488 11 H 3.395298 3.723333 4.349225 3.357710 4.328817 12 C 3.782671 4.738145 4.090091 2.630843 2.954813 13 C 2.521357 3.575136 2.649813 1.824382 2.402451 14 C 2.521325 3.575082 2.649798 2.595250 3.503367 15 C 3.782669 4.738111 4.090100 3.688675 4.635547 16 C 4.609293 5.537604 5.068109 4.017596 4.814622 17 C 4.609295 5.537619 5.068107 3.619982 4.169561 18 H 2.834469 3.841365 2.553750 2.325515 2.534325 19 H 2.834468 3.841334 2.553762 3.304902 4.116577 20 H 5.535927 6.402423 6.045140 5.004083 5.822792 21 H 5.535932 6.402449 6.045137 4.391128 4.786954 22 O 4.458670 5.312217 4.714586 4.672792 5.679110 23 O 4.458675 5.312273 4.714580 3.103867 2.994726 6 7 8 9 10 6 C 0.000000 7 H 1.074977 0.000000 8 C 2.305278 3.357725 0.000000 9 H 3.308485 4.328813 1.084468 0.000000 10 C 1.355404 2.192060 1.492103 2.247919 0.000000 11 H 2.192060 2.692594 2.267144 2.651780 1.074976 12 C 2.861317 3.074360 3.688577 4.635474 3.487677 13 C 2.593510 3.280240 2.595181 3.503328 2.958553 14 C 2.958578 3.845335 1.824245 2.402356 2.593451 15 C 3.487747 4.165645 2.630747 2.954725 2.861286 16 C 3.521776 3.821927 3.619883 4.169468 3.255119 17 C 3.255174 3.319331 4.017498 4.814536 3.521710 18 H 3.473964 4.141044 3.304823 4.116536 3.917763 19 H 3.917806 4.864731 2.325440 2.534284 3.473951 20 H 4.308272 4.492583 4.391039 4.786860 3.890325 21 H 3.890372 3.657458 5.003992 5.822708 4.308207 22 O 4.395637 5.112673 3.103799 2.994650 3.473121 23 O 3.473117 3.423315 4.672703 5.679045 4.395558 11 12 13 14 15 11 H 0.000000 12 C 4.165550 0.000000 13 C 3.845290 1.500688 0.000000 14 C 3.280164 2.576852 1.495472 0.000000 15 C 3.074289 2.934246 2.576853 1.500703 0.000000 16 C 3.319226 2.482074 2.939709 2.578473 1.499820 17 C 3.821819 1.499824 2.578465 2.939712 2.482069 18 H 4.864675 2.166472 1.101923 2.198624 3.434497 19 H 4.141013 3.434482 2.198611 1.101931 2.166471 20 H 3.657356 3.496941 4.029016 3.528859 2.193525 21 H 4.492475 2.193527 3.528850 4.029019 3.496937 22 O 3.423289 4.145809 3.687909 2.364713 1.213964 23 O 5.112568 1.213965 2.364708 3.687913 4.145811 16 17 18 19 20 16 C 0.000000 17 C 1.332953 0.000000 18 H 3.890343 3.450859 0.000000 19 H 3.450851 3.890329 2.420424 0.000000 20 H 1.093464 2.136593 4.977724 4.319656 0.000000 21 H 2.136593 1.093464 4.319662 4.977710 2.527745 22 O 2.361015 3.565511 4.453766 2.621769 2.574281 23 O 3.565512 2.361013 2.621780 4.453761 4.490430 21 22 23 21 H 0.000000 22 O 4.490430 0.000000 23 O 2.574273 5.355389 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0728786 1.0678107 0.6913453 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.5778813700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000065 0.000000 0.000126 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(RPM6) = 0.360289151422E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.26D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.27D-05 Max=6.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.38D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=3.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=5.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=7.56D-08 Max=8.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.69D-08 Max=3.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=5.41D-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 0.002764445 0.000000341 -0.001451048 2 1 -0.002270274 -0.000000116 -0.000530121 3 1 0.000651530 0.000000069 0.001957529 4 6 0.016089482 0.006053881 -0.045106840 5 1 -0.000106978 0.000540234 -0.000556360 6 6 -0.003880998 0.003443284 -0.001344512 7 1 0.000298491 -0.000504105 0.002541177 8 6 0.016087611 -0.006047969 -0.045097338 9 1 -0.000107089 -0.000540173 -0.000555827 10 6 -0.003880872 -0.003442384 -0.001344472 11 1 0.000298510 0.000504093 0.002541089 12 6 -0.001494997 -0.001279584 0.004358710 13 6 -0.014877804 -0.012672457 0.045169490 14 6 -0.014876597 0.012665905 0.045163082 15 6 -0.001494428 0.001278759 0.004358069 16 6 0.003167484 -0.000197207 -0.000460193 17 6 0.003167458 0.000196968 -0.000459579 18 1 -0.000303193 0.001277546 -0.001367831 19 1 -0.000303355 -0.001277351 -0.001367927 20 1 0.000205309 -0.000022621 -0.000021188 21 1 0.000205299 0.000022578 -0.000021100 22 8 0.000330448 -0.000060398 -0.003202528 23 8 0.000330520 0.000060706 -0.003202281 ------------------------------------------------------------------- Cartesian Forces: Max 0.045169490 RMS 0.011849903 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000530( 1) 3 H 1 0.000094( 2) 2 0.002778( 23) 4 C 1 -0.015243( 3) 3 0.003784( 24) 2 0.000000( 44) 0 5 H 4 -0.000581( 4) 1 0.000373( 25) 3 -0.000843( 45) 0 6 C 4 0.004253( 5) 1 -0.005051( 26) 3 -0.004526( 46) 0 7 H 6 -0.000274( 6) 4 -0.001113( 27) 1 0.004196( 47) 0 8 C 1 0.001368( 7) 4 -0.049066( 28) 6 0.000654( 48) 0 9 H 8 -0.000581( 8) 1 0.000373( 29) 4 0.000842( 49) 0 10 C 8 0.004253( 9) 1 -0.005049( 30) 4 0.003873( 50) 0 11 H 10 -0.000274( 10) 8 -0.001113( 31) 1 -0.004196( 51) 0 12 C 4 -0.082640( 11) 1 -0.161728( 32) 8 -0.118700( 52) 0 13 C 12 0.024721( 12) 4 -0.319438( 33) 1 -0.085703( 53) 0 14 C 13 0.012610( 13) 12 0.036696( 34) 4 0.086783( 54) 0 15 C 14 -0.003443( 14) 13 -0.007683( 35) 12 -0.017587( 55) 0 16 C 15 -0.004532( 15) 14 -0.013879( 36) 13 -0.016214( 56) 0 17 C 16 -0.000220( 16) 15 -0.006895( 37) 14 -0.004501( 57) 0 18 H 13 -0.001090( 17) 12 0.000556( 38) 4 0.002872( 58) 0 19 H 14 -0.001090( 18) 13 -0.001745( 39) 12 0.002326( 59) 0 20 H 16 -0.000151( 19) 15 -0.000150( 40) 14 0.000229( 60) 0 21 H 17 -0.000151( 20) 16 0.000148( 41) 15 0.000212( 61) 0 22 O 15 0.000148( 21) 14 0.003202( 42) 13 0.005613( 62) 0 23 O 12 0.000148( 22) 4 0.007096( 43) 1 -0.002002( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.319438127 RMS 0.051942612 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= -0.0008533121 Current lowest Hessian eigenvalue = 0.0001486028 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008940 at pt 29 Maximum DWI gradient std dev = 0.002120851 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29938 NET REACTION COORDINATE UP TO THIS POINT = 2.09568 # 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 1.271197 -0.000102 2.183973 2 1 0 1.193265 -0.000109 3.280748 3 1 0 2.345699 -0.000100 1.946396 4 6 0 0.494439 -1.136478 1.490733 5 1 0 0.739182 -2.171149 1.712031 6 6 0 -0.932381 -0.676368 1.559180 7 1 0 -1.768597 -1.349303 1.512278 8 6 0 0.494434 1.136299 1.490755 9 1 0 0.739132 2.170959 1.712188 10 6 0 -0.932389 0.676156 1.559201 11 1 0 -1.768613 1.349083 1.512328 12 6 0 -0.046240 -1.467668 -1.041857 13 6 0 0.962106 -0.753341 -0.183551 14 6 0 0.962092 0.753372 -0.183444 15 6 0 -0.046250 1.467792 -1.041701 16 6 0 -1.136033 0.666478 -1.688914 17 6 0 -1.136027 -0.666287 -1.688989 18 1 0 1.964602 -1.203339 -0.288536 19 1 0 1.964592 1.203381 -0.288417 20 1 0 -1.924487 1.263846 -2.155337 21 1 0 -1.924475 -1.263610 -2.155479 22 8 0 -0.032255 2.677725 -1.134784 23 8 0 -0.032260 -2.677593 -1.135060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099540 0.000000 3 H 1.100453 1.763121 0.000000 4 C 1.541195 2.232452 2.219492 0.000000 5 H 2.284560 2.716703 2.710956 1.086010 0.000000 6 C 2.388191 2.817711 3.369434 1.500734 2.247634 7 H 3.392914 3.704111 4.351579 2.273124 2.646562 8 C 1.541207 2.232456 2.219503 2.272777 3.323865 9 H 2.284553 2.716644 2.710979 3.323861 4.342108 10 C 2.388191 2.817706 3.369437 2.307850 3.305247 11 H 3.392912 3.704099 4.351583 3.361530 4.326772 12 C 3.780921 4.730223 4.099364 2.610753 2.948843 13 C 2.503613 3.552768 2.649222 1.780094 2.377626 14 C 2.503584 3.552718 2.649209 2.567703 3.492183 15 C 3.780919 4.730190 4.099372 3.672572 4.630533 16 C 4.608507 5.528789 5.077624 4.002405 4.809884 17 C 4.608509 5.528804 5.077622 3.604182 4.165087 18 H 2.835822 3.844802 2.566699 2.309036 2.537829 19 H 2.835821 3.844772 2.566710 3.286588 4.109851 20 H 5.535302 6.392885 6.054441 4.990650 5.818149 21 H 5.535306 6.392910 6.054439 4.377462 4.782921 22 O 4.459136 5.307506 4.724307 4.660353 5.675478 23 O 4.459141 5.307560 4.724303 3.089861 2.992914 6 7 8 9 10 6 C 0.000000 7 H 1.074383 0.000000 8 C 2.307866 3.361546 0.000000 9 H 3.305244 4.326767 1.086016 0.000000 10 C 1.352524 2.191787 1.500747 2.247626 0.000000 11 H 2.191787 2.698386 2.273131 2.646546 1.074383 12 C 2.859509 3.082877 3.672478 4.630462 3.485218 13 C 2.575290 3.269212 2.567637 3.492145 2.944446 14 C 2.944473 3.841013 1.779967 2.377538 2.575235 15 C 3.485287 4.174364 2.610663 2.948758 2.859479 16 C 3.520628 3.835511 3.604088 4.164997 3.254507 17 C 3.254561 3.333881 4.002311 4.809801 3.520562 18 H 3.476242 4.147410 3.286514 4.109812 3.916528 19 H 3.916570 4.867792 2.308965 2.537791 3.476228 20 H 4.306546 4.506024 4.377377 4.782830 3.889399 21 H 3.889446 3.672068 4.990562 5.818068 4.306481 22 O 4.395180 5.122380 3.089798 2.992841 3.474777 23 O 3.474773 3.433310 4.660267 5.675414 4.395101 11 12 13 14 15 11 H 0.000000 12 C 4.174269 0.000000 13 C 3.840967 1.504564 0.000000 14 C 3.269139 2.585851 1.506713 0.000000 15 C 3.082806 2.935459 2.585853 1.504578 0.000000 16 C 3.333776 2.482118 2.946895 2.583818 1.499538 17 C 3.835403 1.499542 2.583812 2.946896 2.482113 18 H 4.867737 2.163526 1.103864 2.201088 3.427203 19 H 4.147377 3.427188 2.201076 1.103872 2.163524 20 H 3.671965 3.496973 4.036014 3.532886 2.193069 21 H 4.505915 2.193071 3.532878 4.036014 3.496968 22 O 3.433283 4.146458 3.696730 2.365778 1.213589 23 O 5.122276 1.213591 2.365773 3.696733 4.146460 16 17 18 19 20 16 C 0.000000 17 C 1.332765 0.000000 18 H 3.882165 3.444356 0.000000 19 H 3.444348 3.882151 2.406720 0.000000 20 H 1.093645 2.136484 4.969604 4.314392 0.000000 21 H 2.136484 1.093645 4.314398 4.969588 2.527456 22 O 2.360191 3.564810 4.445923 2.622485 2.573154 23 O 3.564812 2.360188 2.622496 4.445918 4.489592 21 22 23 21 H 0.000000 22 O 4.489592 0.000000 23 O 2.573146 5.355318 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0771467 1.0689903 0.6926235 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.9160796661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000080 0.000000 0.000165 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(RPM6) = -0.482084787308E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.26D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.03D-05 Max=7.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.35D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=5.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=6.78D-08 Max=7.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.40D-08 Max=2.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.25D-09 Max=5.75D-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 0.002474361 0.000000424 -0.002541806 2 1 -0.002448717 -0.000000218 -0.000635208 3 1 0.000608290 0.000000120 0.002020199 4 6 0.014431855 0.005423454 -0.042318087 5 1 -0.000059645 0.000518947 -0.000674648 6 6 -0.002561065 0.002557982 -0.001399254 7 1 0.000390087 -0.000493760 0.002591802 8 6 0.014428916 -0.005416834 -0.042304719 9 1 -0.000059746 -0.000518770 -0.000674086 10 6 -0.002561216 -0.002556919 -0.001398778 11 1 0.000390053 0.000493738 0.002591713 12 6 -0.001879532 -0.001303172 0.005077306 13 6 -0.014476894 -0.011323863 0.042339419 14 6 -0.014474739 0.011316640 0.042329841 15 6 -0.001878761 0.001302150 0.005076404 16 6 0.003448963 -0.000205983 -0.000498511 17 6 0.003449019 0.000205722 -0.000497925 18 1 -0.000438274 0.001252357 -0.000988620 19 1 -0.000438334 -0.001252249 -0.000988767 20 1 0.000243871 -0.000028639 -0.000053033 21 1 0.000243868 0.000028597 -0.000052949 22 8 0.000583766 -0.000137984 -0.003500231 23 8 0.000583874 0.000138262 -0.003500059 ------------------------------------------------------------------- Cartesian Forces: Max 0.042339419 RMS 0.011100337 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000635( 1) 3 H 1 0.000035( 2) 2 0.003179( 23) 4 C 1 -0.013938( 3) 3 0.004053( 24) 2 0.000000( 44) 0 5 H 4 -0.000554( 4) 1 0.000413( 25) 3 -0.001057( 45) 0 6 C 4 0.002639( 5) 1 -0.003940( 26) 3 -0.004693( 46) 0 7 H 6 -0.000360( 6) 4 -0.001204( 27) 1 0.004263( 47) 0 8 C 1 0.001714( 7) 4 -0.042491( 28) 6 0.000701( 48) 0 9 H 8 -0.000554( 8) 1 0.000413( 29) 4 0.001056( 49) 0 10 C 8 0.002639( 9) 1 -0.003938( 30) 4 0.003994( 50) 0 11 H 10 -0.000360( 10) 8 -0.001204( 31) 1 -0.004263( 51) 0 12 C 4 -0.078680( 11) 1 -0.154599( 32) 8 -0.112534( 52) 0 13 C 12 0.023235( 12) 4 -0.305835( 33) 1 -0.081429( 53) 0 14 C 13 0.011231( 13) 12 0.034827( 34) 4 0.081299( 54) 0 15 C 14 -0.003967( 14) 13 -0.008134( 35) 12 -0.018961( 55) 0 16 C 15 -0.004941( 15) 14 -0.015113( 36) 13 -0.017966( 56) 0 17 C 16 -0.000234( 16) 15 -0.007513( 37) 14 -0.004975( 57) 0 18 H 13 -0.001140( 17) 12 0.000765( 38) 4 0.002144( 58) 0 19 H 14 -0.001140( 18) 13 -0.001625( 39) 12 0.001619( 59) 0 20 H 16 -0.000169( 19) 15 -0.000160( 40) 14 0.000317( 60) 0 21 H 17 -0.000169( 20) 16 0.000157( 41) 15 0.000294( 61) 0 22 O 15 0.000092( 21) 14 0.003068( 42) 13 0.006369( 62) 0 23 O 12 0.000092( 22) 4 0.007677( 43) 1 -0.002687( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.305834629 RMS 0.049568417 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 = 0.000009023 at pt 29 Maximum DWI gradient std dev = 0.001952048 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29938 NET REACTION COORDINATE UP TO THIS POINT = 2.39506 # 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 1.272342 -0.000102 2.182431 2 1 0 1.178099 -0.000111 3.276841 3 1 0 2.349333 -0.000099 1.958601 4 6 0 0.501306 -1.133929 1.470191 5 1 0 0.738999 -2.168339 1.707752 6 6 0 -0.933360 -0.675219 1.558480 7 1 0 -1.766181 -1.352343 1.527943 8 6 0 0.501299 1.133754 1.470221 9 1 0 0.738948 2.168150 1.707912 10 6 0 -0.933368 0.675008 1.558502 11 1 0 -1.766197 1.352123 1.527993 12 6 0 -0.047289 -1.468335 -1.039123 13 6 0 0.954886 -0.758711 -0.163017 14 6 0 0.954873 0.758738 -0.162915 15 6 0 -0.047298 1.468458 -1.038968 16 6 0 -1.134221 0.666373 -1.689170 17 6 0 -1.134215 -0.666183 -1.689244 18 1 0 1.962145 -1.196156 -0.293536 19 1 0 1.962136 1.196198 -0.293418 20 1 0 -1.922874 1.263653 -2.155805 21 1 0 -1.922862 -1.263416 -2.155947 22 8 0 -0.031981 2.677665 -1.136169 23 8 0 -0.031987 -2.677533 -1.136445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098460 0.000000 3 H 1.100005 1.763391 0.000000 4 C 1.545104 2.237762 2.222458 0.000000 5 H 2.282767 2.712206 2.712447 1.087629 0.000000 6 C 2.389606 2.804780 3.375197 1.508799 2.246881 7 H 3.389621 3.681842 4.353331 2.278714 2.640854 8 C 1.545115 2.237764 2.222469 2.267683 3.319148 9 H 2.282760 2.712148 2.712469 3.319143 4.336489 10 C 2.389607 2.804776 3.375200 2.310485 3.302077 11 H 3.389620 3.681832 4.353334 3.365318 4.324578 12 C 3.778300 4.720679 4.109242 2.590259 2.941696 13 C 2.485436 3.529578 2.649762 1.736056 2.352325 14 C 2.485413 3.529534 2.649752 2.540659 3.480485 15 C 3.778298 4.720647 4.109248 3.656401 4.624827 16 C 4.607063 5.518360 5.087786 3.987179 4.804542 17 C 4.607065 5.518374 5.087784 3.588279 4.159926 18 H 2.834923 3.846147 2.579261 2.290994 2.538972 19 H 2.834922 3.846118 2.579271 3.267083 4.101323 20 H 5.534146 6.381753 6.064417 4.977237 5.813020 21 H 5.534150 6.381778 6.064415 4.363741 4.778343 22 O 4.459238 5.301834 4.734837 4.648199 5.671512 23 O 4.459244 5.301886 4.734834 3.075982 2.990511 6 7 8 9 10 6 C 0.000000 7 H 1.073788 0.000000 8 C 2.310502 3.365334 0.000000 9 H 3.302074 4.324573 1.087635 0.000000 10 C 1.350227 2.191954 1.508811 2.246873 0.000000 11 H 2.191954 2.704466 2.278719 2.640838 1.073787 12 C 2.856869 3.091581 3.656313 4.624759 3.482343 13 C 2.556559 3.258212 2.540596 3.480449 2.929962 14 C 2.929993 3.836639 1.735944 2.352246 2.556510 15 C 3.482412 4.183361 2.590177 2.941616 2.856840 16 C 3.519580 3.850247 3.588192 4.159840 3.253888 17 C 3.253942 3.349699 3.987091 4.804462 3.519515 18 H 3.476390 4.152420 3.267015 4.101288 3.913476 19 H 3.913518 4.869575 2.290931 2.538937 3.476376 20 H 4.305145 4.520838 4.363663 4.778255 3.888663 21 H 3.888709 3.688292 4.977155 5.812942 4.305080 22 O 4.394934 5.132826 3.075925 2.990441 3.476260 23 O 3.476256 3.444201 4.648119 5.671451 4.394856 11 12 13 14 15 11 H 0.000000 12 C 4.183266 0.000000 13 C 3.836590 1.508470 0.000000 14 C 3.258143 2.594595 1.517450 0.000000 15 C 3.091510 2.936793 2.594600 1.508482 0.000000 16 C 3.349594 2.482128 2.953706 2.588880 1.499168 17 C 3.850139 1.499171 2.588875 2.953704 2.482124 18 H 4.869520 2.160511 1.105877 2.203014 3.419605 19 H 4.152387 3.419590 2.203004 1.105884 2.160508 20 H 3.688189 3.496935 4.042606 3.536662 2.192500 21 H 4.520730 2.192502 3.536656 4.042604 3.496930 22 O 3.444172 4.147164 3.705349 2.367147 1.213204 23 O 5.132723 1.213205 2.367141 3.705349 4.147165 16 17 18 19 20 16 C 0.000000 17 C 1.332556 0.000000 18 H 3.873538 3.437487 0.000000 19 H 3.437479 3.873523 2.392354 0.000000 20 H 1.093830 2.136335 4.961056 4.308867 0.000000 21 H 2.136334 1.093830 4.308873 4.961040 2.527069 22 O 2.359245 3.564004 4.437686 2.623257 2.571879 23 O 3.564005 2.359242 2.623269 4.437681 4.488596 21 22 23 21 H 0.000000 22 O 4.488596 0.000000 23 O 2.571871 5.355198 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0816070 1.0702745 0.6939081 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.2828465996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000091 0.000000 0.000205 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(RPM6) = -0.125328906444E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.26D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=4.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=7.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.96D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=6.80D-08 Max=6.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.19D-08 Max=2.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=6.09D-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 0.002044542 0.000000494 -0.003423228 2 1 -0.002518484 -0.000000348 -0.000715728 3 1 0.000526610 0.000000175 0.001993334 4 6 0.012268733 0.004366062 -0.037421278 5 1 -0.000015249 0.000448897 -0.000732684 6 6 -0.001321319 0.001817544 -0.001331190 7 1 0.000469528 -0.000457229 0.002545984 8 6 0.012264871 -0.004358929 -0.037404569 9 1 -0.000015345 -0.000448603 -0.000732062 10 6 -0.001321821 -0.001816318 -0.001330117 11 1 0.000469422 0.000457187 0.002545921 12 6 -0.002200848 -0.001299835 0.005604291 13 6 -0.013466455 -0.009678082 0.037354057 14 6 -0.013463440 0.009670507 0.037341969 15 6 -0.002199855 0.001298613 0.005603040 16 6 0.003629855 -0.000204185 -0.000496577 17 6 0.003630014 0.000203903 -0.000496007 18 1 -0.000520313 0.001173472 -0.000639014 19 1 -0.000520260 -0.001173482 -0.000639242 20 1 0.000287195 -0.000034875 -0.000101469 21 1 0.000287202 0.000034832 -0.000101390 22 8 0.000842634 -0.000172264 -0.003712047 23 8 0.000842784 0.000172465 -0.003711992 ------------------------------------------------------------------- Cartesian Forces: Max 0.037421278 RMS 0.009831976 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000716( 1) 3 H 1 -0.000036( 2) 2 0.003658( 23) 4 C 1 -0.011958( 3) 3 0.004256( 24) 2 0.000001( 44) 0 5 H 4 -0.000477( 4) 1 0.000432( 25) 3 -0.001169( 45) 0 6 C 4 0.001165( 5) 1 -0.003219( 26) 3 -0.004869( 46) 0 7 H 6 -0.000439( 6) 4 -0.001240( 27) 1 0.004170( 47) 0 8 C 1 0.001860( 7) 4 -0.034300( 28) 6 0.000859( 48) 0 9 H 8 -0.000477( 8) 1 0.000432( 29) 4 0.001168( 49) 0 10 C 8 0.001165( 9) 1 -0.003216( 30) 4 0.004013( 50) 0 11 H 10 -0.000439( 10) 8 -0.001240( 31) 1 -0.004170( 51) 0 12 C 4 -0.070500( 11) 1 -0.139287( 32) 8 -0.100263( 52) 0 13 C 12 0.020509( 12) 4 -0.276158( 33) 1 -0.072804( 53) 0 14 C 13 0.009626( 13) 12 0.031134( 34) 4 0.070920( 54) 0 15 C 14 -0.004368( 14) 13 -0.008249( 35) 12 -0.020019( 55) 0 16 C 15 -0.005230( 15) 14 -0.015980( 36) 13 -0.019232( 56) 0 17 C 16 -0.000239( 16) 15 -0.007947( 37) 14 -0.005303( 57) 0 18 H 13 -0.001122( 17) 12 0.000901( 38) 4 0.001465( 58) 0 19 H 14 -0.001122( 18) 13 -0.001458( 39) 12 0.000978( 59) 0 20 H 16 -0.000183( 19) 15 -0.000164( 40) 14 0.000437( 60) 0 21 H 17 -0.000183( 20) 16 0.000160( 41) 15 0.000404( 61) 0 22 O 15 0.000075( 21) 14 0.002818( 42) 13 0.006984( 62) 0 23 O 12 0.000075( 22) 4 0.008055( 43) 1 -0.003349( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.276157708 RMS 0.044602969 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 = 0.000009620 at pt 19 Maximum DWI gradient std dev = 0.002058174 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29938 NET REACTION COORDINATE UP TO THIS POINT = 2.69444 # 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 1.273371 -0.000102 2.180201 2 1 0 1.160434 -0.000114 3.271944 3 1 0 2.352901 -0.000097 1.972227 4 6 0 0.507864 -1.131710 1.449830 5 1 0 0.739078 -2.165722 1.702621 6 6 0 -0.933793 -0.674292 1.557757 7 1 0 -1.762944 -1.355555 1.545459 8 6 0 0.507855 1.131539 1.449871 9 1 0 0.739026 2.165536 1.702786 10 6 0 -0.933802 0.674082 1.557780 11 1 0 -1.762961 1.355334 1.545509 12 6 0 -0.048678 -1.469106 -1.035711 13 6 0 0.947286 -0.763885 -0.142728 14 6 0 0.947276 0.763907 -0.142634 15 6 0 -0.048687 1.469229 -1.035557 16 6 0 -1.132044 0.666256 -1.689455 17 6 0 -1.132038 -0.666065 -1.689529 18 1 0 1.958893 -1.188545 -0.297084 19 1 0 1.958884 1.188586 -0.296969 20 1 0 -1.920680 1.263379 -2.156764 21 1 0 -1.920668 -1.263144 -2.156905 22 8 0 -0.031550 2.677596 -1.137855 23 8 0 -0.031555 -2.677464 -1.138131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097569 0.000000 3 H 1.099380 1.763871 0.000000 4 C 1.549187 2.241976 2.226568 0.000000 5 H 2.281110 2.707429 2.714230 1.089286 0.000000 6 C 2.390302 2.789039 3.380633 1.516330 2.245851 7 H 3.385168 3.655695 4.354259 2.283817 2.634613 8 C 1.549196 2.241975 2.226579 2.263249 3.315008 9 H 2.281104 2.707375 2.714251 3.315004 4.331258 10 C 2.390302 2.789036 3.380636 2.313210 3.299089 11 H 3.385167 3.655688 4.354263 3.369153 4.322351 12 C 3.774637 4.709117 4.119862 2.569337 2.933308 13 C 2.466920 3.505533 2.651822 1.692521 2.326759 14 C 2.466903 3.505497 2.651816 2.514436 3.468579 15 C 3.774635 4.709087 4.119868 3.640299 4.618556 16 C 4.604813 5.505905 5.098705 3.972039 4.798685 17 C 4.604814 5.505918 5.098703 3.572350 4.154122 18 H 2.831833 3.845500 2.591800 2.271657 2.538040 19 H 2.831833 3.845474 2.591808 3.246620 4.091170 20 H 5.532415 6.368716 6.075232 4.964051 5.807573 21 H 5.532419 6.368739 6.075230 4.350125 4.773347 22 O 4.458966 5.295024 4.746394 4.636582 5.667442 23 O 4.458972 5.295073 4.746394 3.062331 2.987578 6 7 8 9 10 6 C 0.000000 7 H 1.073202 0.000000 8 C 2.313226 3.369169 0.000000 9 H 3.299087 4.322347 1.089291 0.000000 10 C 1.348373 2.192499 1.516340 2.245844 0.000000 11 H 2.192499 2.710889 2.283821 2.634597 1.073201 12 C 2.853286 3.100652 3.640220 4.618492 3.478922 13 C 2.537348 3.247367 2.514379 3.468544 2.915127 14 C 2.915162 3.832371 1.692429 2.326694 2.537307 15 C 3.478990 4.192818 2.569265 2.933233 2.853258 16 C 3.518631 3.866578 3.572272 4.154040 3.253290 17 C 3.253343 3.367282 3.971960 4.798609 3.518566 18 H 3.474554 4.156312 3.246560 4.091139 3.908655 19 H 3.908696 4.870236 2.271605 2.538012 3.474542 20 H 4.304205 4.537637 4.350055 4.773264 3.888321 21 H 3.888366 3.706875 4.963977 5.807498 4.304141 22 O 4.394942 5.144337 3.062282 2.987513 3.477725 23 O 3.477721 3.456415 4.636509 5.667385 4.394865 11 12 13 14 15 11 H 0.000000 12 C 4.192723 0.000000 13 C 3.832320 1.512184 0.000000 14 C 3.247306 2.603048 1.527793 0.000000 15 C 3.100582 2.938335 2.603057 1.512194 0.000000 16 C 3.367177 2.482103 2.959947 2.593408 1.498670 17 C 3.866470 1.498673 2.593406 2.959941 2.482098 18 H 4.870182 2.157458 1.107931 2.204381 3.411668 19 H 4.156280 3.411653 2.204374 1.107936 2.157455 20 H 3.706772 3.496803 4.048626 3.539966 2.191766 21 H 4.537529 2.191768 3.539962 4.048620 3.496798 22 O 3.456386 4.147995 3.713784 2.368705 1.212810 23 O 5.144235 1.212811 2.368700 3.713780 4.147997 16 17 18 19 20 16 C 0.000000 17 C 1.332321 0.000000 18 H 3.864308 3.430123 0.000000 19 H 3.430115 3.864293 2.377132 0.000000 20 H 1.094020 2.136123 4.951912 4.302958 0.000000 21 H 2.136123 1.094020 4.302964 4.951896 2.526523 22 O 2.358143 3.563073 4.428973 2.624131 2.570408 23 O 3.563074 2.358141 2.624142 4.428967 4.487388 21 22 23 21 H 0.000000 22 O 4.487389 0.000000 23 O 2.570399 5.355060 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0862712 1.0716438 0.6951824 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.6772639041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000098 0.000000 0.000250 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(RPM6) = -0.191517254217E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.75D-05 Max=7.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.58D-06 Max=3.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=6.76D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.17D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=6.07D-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 0.001474582 0.000000545 -0.003953921 2 1 -0.002440915 -0.000000494 -0.000755891 3 1 0.000404243 0.000000230 0.001856303 4 6 0.009600871 0.002900840 -0.030308683 5 1 0.000023852 0.000330122 -0.000713866 6 6 -0.000230057 0.001191798 -0.001084024 7 1 0.000522852 -0.000389062 0.002384986 8 6 0.009596503 -0.002893635 -0.030290175 9 1 0.000023757 -0.000329737 -0.000713180 10 6 -0.000230945 -0.001190412 -0.001082213 11 1 0.000522657 0.000388994 0.002384988 12 6 -0.002436219 -0.001287770 0.005824709 13 6 -0.011745610 -0.007701090 0.030119988 14 6 -0.011742099 0.007693749 0.030106989 15 6 -0.002434999 0.001286356 0.005823085 16 6 0.003666088 -0.000189271 -0.000458284 17 6 0.003666354 0.000188967 -0.000457715 18 1 -0.000539115 0.001036748 -0.000354401 19 1 -0.000538960 -0.001036898 -0.000354705 20 1 0.000331947 -0.000042171 -0.000168766 21 1 0.000331967 0.000042131 -0.000168692 22 8 0.001086527 -0.000137350 -0.003818216 23 8 0.001086722 0.000137413 -0.003818315 ------------------------------------------------------------------- Cartesian Forces: Max 0.030308683 RMS 0.008019050 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000756( 1) 3 H 1 -0.000117( 2) 2 0.004175( 23) 4 C 1 -0.009222( 3) 3 0.004350( 24) 2 0.000001( 44) 0 5 H 4 -0.000351( 4) 1 0.000418( 25) 3 -0.001154( 45) 0 6 C 4 -0.000101( 5) 1 -0.002820( 26) 3 -0.005016( 46) 0 7 H 6 -0.000501( 6) 4 -0.001196( 27) 1 0.003888( 47) 0 8 C 1 0.001800( 7) 4 -0.024375( 28) 6 0.000965( 48) 0 9 H 8 -0.000351( 8) 1 0.000418( 29) 4 0.001153( 49) 0 10 C 8 -0.000101( 9) 1 -0.002818( 30) 4 0.004057( 50) 0 11 H 10 -0.000501( 10) 8 -0.001195( 31) 1 -0.003888( 51) 0 12 C 4 -0.057671( 11) 1 -0.115012( 32) 8 -0.081202( 52) 0 13 C 12 0.016484( 12) 4 -0.228857( 33) 1 -0.059426( 53) 0 14 C 13 0.007808( 13) 12 0.025427( 34) 4 0.055095( 54) 0 15 C 14 -0.004504( 14) 13 -0.007896( 35) 12 -0.020763( 55) 0 16 C 15 -0.005324( 15) 14 -0.016246( 36) 13 -0.019866( 56) 0 17 C 16 -0.000231( 16) 15 -0.008080( 37) 14 -0.005447( 57) 0 18 H 13 -0.001030( 17) 12 0.000931( 38) 4 0.000897( 58) 0 19 H 14 -0.001030( 18) 13 -0.001242( 39) 12 0.000471( 59) 0 20 H 16 -0.000190( 19) 15 -0.000158( 40) 14 0.000588( 60) 0 21 H 17 -0.000190( 20) 16 0.000153( 41) 15 0.000543( 61) 0 22 O 15 0.000119( 21) 14 0.002467( 42) 13 0.007402( 62) 0 23 O 12 0.000119( 22) 4 0.008192( 43) 1 -0.003932( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.228856945 RMS 0.036802641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010515 at pt 19 Maximum DWI gradient std dev = 0.002583385 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29935 NET REACTION COORDINATE UP TO THIS POINT = 2.99379 # 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 1.274188 -0.000101 2.177104 2 1 0 1.139270 -0.000119 3.265726 3 1 0 2.356300 -0.000095 1.987867 4 6 0 0.514085 -1.130099 1.429894 5 1 0 0.739498 -2.163622 1.696606 6 6 0 -0.933579 -0.673545 1.557119 7 1 0 -1.758609 -1.358973 1.565900 8 6 0 0.514072 1.129934 1.429949 9 1 0 0.739446 2.163439 1.696778 10 6 0 -0.933589 0.673336 1.557143 11 1 0 -1.758629 1.358752 1.565950 12 6 0 -0.050606 -1.470093 -1.031317 13 6 0 0.939120 -0.768887 -0.122984 14 6 0 0.939112 0.768904 -0.122900 15 6 0 -0.050614 1.470214 -1.031163 16 6 0 -1.129291 0.666123 -1.689785 17 6 0 -1.129284 -0.665932 -1.689858 18 1 0 1.954834 -1.180297 -0.299472 19 1 0 1.954826 1.180337 -0.299359 20 1 0 -1.917456 1.262951 -2.158729 21 1 0 -1.917444 -1.262715 -2.158870 22 8 0 -0.030862 2.677562 -1.140053 23 8 0 -0.030868 -2.677430 -1.140329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096951 0.000000 3 H 1.098535 1.764678 0.000000 4 C 1.553375 2.244547 2.232040 0.000000 5 H 2.279823 2.702351 2.716566 1.090925 0.000000 6 C 2.390009 2.769395 3.385615 1.523272 2.244766 7 H 3.379047 3.624031 4.353974 2.288235 2.627753 8 C 1.553382 2.244542 2.232049 2.260033 3.312013 9 H 2.279818 2.702303 2.716585 3.312010 4.327062 10 C 2.390010 2.769394 3.385617 2.316102 3.296514 11 H 3.379048 3.624029 4.353977 3.373146 4.320281 12 C 3.769605 4.694806 4.131533 2.547946 2.923493 13 C 2.448205 3.480578 2.656151 1.650018 2.301313 14 C 2.448197 3.480553 2.656148 2.489585 3.456901 15 C 3.769603 4.694781 4.131536 3.624544 4.611917 16 C 4.601455 5.490659 5.110608 3.957208 4.792439 17 C 4.601457 5.490670 5.110607 3.556539 4.147718 18 H 2.826583 3.842994 2.604990 2.251441 2.535408 19 H 2.826583 3.842973 2.604996 3.225549 4.079578 20 H 5.530040 6.353238 6.087244 4.951494 5.802105 21 H 5.530043 6.353258 6.087243 4.336951 4.768194 22 O 4.458315 5.286783 4.759441 4.626000 5.663670 23 O 4.458321 5.286827 4.759444 3.049141 2.984237 6 7 8 9 10 6 C 0.000000 7 H 1.072643 0.000000 8 C 2.316118 3.373161 0.000000 9 H 3.296513 4.320277 1.090929 0.000000 10 C 1.346882 2.193403 1.523279 2.244760 0.000000 11 H 2.193403 2.717724 2.288235 2.627740 1.072643 12 C 2.848531 3.110491 3.624476 4.611859 3.474776 13 C 2.517705 3.237016 2.489536 3.456869 2.899978 14 C 2.900017 3.828526 1.649953 2.301266 2.517675 15 C 3.474843 4.203128 2.547889 2.923426 2.848506 16 C 3.517868 3.885426 3.556473 4.147643 3.252828 17 C 3.252878 3.387671 3.957139 4.792369 3.517805 18 H 3.470829 4.159471 3.225501 4.079554 3.902046 19 H 3.902086 4.869999 2.251404 2.535390 3.470820 20 H 4.304132 4.557694 4.336892 4.768117 3.888874 21 H 3.888918 3.729397 4.951430 5.802036 4.304070 22 O 4.395401 5.157607 3.049101 2.984177 3.479469 23 O 3.479464 3.470893 4.625939 5.663619 4.395327 11 12 13 14 15 11 H 0.000000 12 C 4.203034 0.000000 13 C 3.828472 1.515360 0.000000 14 C 3.236965 2.611105 1.537792 0.000000 15 C 3.110424 2.940307 2.611118 1.515366 0.000000 16 C 3.387567 2.482047 2.965205 2.596917 1.497961 17 C 3.885319 1.497964 2.596919 2.965194 2.482042 18 H 4.869946 2.154383 1.109991 2.205052 3.403293 19 H 4.159442 3.403277 2.205049 1.109995 2.154381 20 H 3.729295 3.496529 4.053720 3.542409 2.190767 21 H 4.557587 2.190768 3.542408 4.053709 3.496524 22 O 3.470863 4.149127 3.722003 2.370321 1.212409 23 O 5.157506 1.212410 2.370317 3.721995 4.149128 16 17 18 19 20 16 C 0.000000 17 C 1.332055 0.000000 18 H 3.854096 3.421919 0.000000 19 H 3.421911 3.854080 2.360634 0.000000 20 H 1.094220 2.135801 4.941753 4.296353 0.000000 21 H 2.135800 1.094220 4.296357 4.941736 2.525666 22 O 2.356828 3.561990 4.419575 2.625149 2.568669 23 O 3.561991 2.356825 2.625159 4.419567 4.485862 21 22 23 21 H 0.000000 22 O 4.485862 0.000000 23 O 2.568660 5.354992 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0911561 1.0730641 0.6964057 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.0969098103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000100 0.000000 0.000301 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(RPM6) = -0.242799759777E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.68D-05 Max=6.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=3.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.73D-08 Max=5.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.19D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=5.93D-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 0.000753540 0.000000553 -0.003924139 2 1 -0.002147656 -0.000000614 -0.000731594 3 1 0.000236332 0.000000266 0.001572313 4 6 0.006448083 0.001122694 -0.020934207 5 1 0.000055612 0.000169617 -0.000599628 6 6 0.000632597 0.000645375 -0.000564043 7 1 0.000530098 -0.000276616 0.002068351 8 6 0.006443994 -0.001116257 -0.020916952 9 1 0.000055516 -0.000169207 -0.000598922 10 6 0.000631383 -0.000643846 -0.000561418 11 1 0.000529819 0.000276518 0.002068469 12 6 -0.002536723 -0.001282201 0.005547760 13 6 -0.009187049 -0.005336337 0.020617421 14 6 -0.009183807 0.005330238 0.020606413 15 6 -0.002535292 0.001280633 0.005545885 16 6 0.003471340 -0.000155904 -0.000398629 17 6 0.003471665 0.000155564 -0.000398039 18 1 -0.000488448 0.000830651 -0.000165003 19 1 -0.000488238 -0.000830930 -0.000165318 20 1 0.000370870 -0.000051549 -0.000256866 21 1 0.000370901 0.000051512 -0.000256797 22 8 0.001282620 0.000006746 -0.003777388 23 8 0.001282844 -0.000006906 -0.003777668 ------------------------------------------------------------------- Cartesian Forces: Max 0.020934207 RMS 0.005658092 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000732( 1) 3 H 1 -0.000201( 2) 2 0.004582( 23) 4 C 1 -0.005698( 3) 3 0.004213( 24) 2 0.000002( 44) 0 5 H 4 -0.000182( 4) 1 0.000355( 25) 3 -0.000981( 45) 0 6 C 4 -0.001075( 5) 1 -0.002694( 26) 3 -0.004995( 46) 0 7 H 6 -0.000531( 6) 4 -0.001028( 27) 1 0.003351( 47) 0 8 C 1 0.001479( 7) 4 -0.012827( 28) 6 0.000725( 48) 0 9 H 8 -0.000182( 8) 1 0.000354( 29) 4 0.000980( 49) 0 10 C 8 -0.001074( 9) 1 -0.002693( 30) 4 0.004278( 50) 0 11 H 10 -0.000531( 10) 8 -0.001028( 31) 1 -0.003351( 51) 0 12 C 4 -0.039792( 11) 1 -0.081087( 32) 8 -0.054660( 52) 0 13 C 12 0.011123( 12) 4 -0.162620( 33) 1 -0.040975( 53) 0 14 C 13 0.005788( 13) 12 0.017509( 34) 4 0.033318( 54) 0 15 C 14 -0.004140( 14) 13 -0.006820( 35) 12 -0.021166( 55) 0 16 C 15 -0.005072( 15) 14 -0.015428( 36) 13 -0.019606( 56) 0 17 C 16 -0.000207( 16) 15 -0.007677( 37) 14 -0.005336( 57) 0 18 H 13 -0.000857( 17) 12 0.000813( 38) 4 0.000486( 58) 0 19 H 14 -0.000857( 18) 13 -0.000958( 39) 12 0.000151( 59) 0 20 H 16 -0.000186( 19) 15 -0.000130( 40) 14 0.000768( 60) 0 21 H 17 -0.000186( 20) 16 0.000124( 41) 15 0.000709( 61) 0 22 O 15 0.000262( 21) 14 0.002026( 42) 13 0.007517( 62) 0 23 O 12 0.000263( 22) 4 0.008001( 43) 1 -0.004345( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.162620103 RMS 0.025993293 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 = 0.000011314 at pt 19 Maximum DWI gradient std dev = 0.004095712 at pt 73 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29922 NET REACTION COORDINATE UP TO THIS POINT = 3.29301 # 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 1.274463 -0.000101 2.172791 2 1 0 1.112596 -0.000128 3.257603 3 1 0 2.359205 -0.000091 2.006698 4 6 0 0.519815 -1.129744 1.411139 5 1 0 0.740532 -2.162753 1.689665 6 6 0 -0.932371 -0.672990 1.557032 7 1 0 -1.752658 -1.362533 1.591782 8 6 0 0.519798 1.129586 1.411212 9 1 0 0.740478 2.162575 1.689847 10 6 0 -0.932382 0.672783 1.557060 11 1 0 -1.752681 1.362310 1.591836 12 6 0 -0.053622 -1.471642 -1.025247 13 6 0 0.929965 -0.773622 -0.104659 14 6 0 0.929961 0.773633 -0.104586 15 6 0 -0.053628 1.471761 -1.025096 16 6 0 -1.125439 0.665970 -1.690245 17 6 0 -1.125432 -0.665780 -1.690318 18 1 0 1.949729 -1.171025 -0.301364 19 1 0 1.949724 1.171059 -0.301255 20 1 0 -1.911974 1.262120 -2.163305 21 1 0 -1.911962 -1.261885 -2.163444 22 8 0 -0.029646 2.677741 -1.143383 23 8 0 -0.029651 -2.677610 -1.143659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096822 0.000000 3 H 1.097385 1.766012 0.000000 4 C 1.557466 2.244293 2.239232 0.000000 5 H 2.279376 2.696999 2.719875 1.092428 0.000000 6 C 2.387897 2.743461 3.389611 1.529299 2.244012 7 H 3.370052 3.583405 4.351531 2.291497 2.620292 8 C 1.557470 2.244287 2.239239 2.259330 3.311458 9 H 2.279373 2.696965 2.719889 3.311456 4.325328 10 C 2.387899 2.743464 3.389614 2.319326 3.294919 11 H 3.370055 3.583411 4.351535 3.377459 4.318768 12 C 3.762537 4.676347 4.144863 2.526203 2.911883 13 C 2.429772 3.454917 2.664377 1.610183 2.277097 14 C 2.429772 3.454906 2.664377 2.467486 3.446387 15 C 3.762537 4.676329 4.144863 3.609974 4.605466 16 C 4.596327 5.471169 5.123843 3.943353 4.786159 17 C 4.596328 5.471178 5.123842 3.541347 4.140898 18 H 2.819307 3.839015 2.620287 2.231373 2.531774 19 H 2.819308 3.839002 2.620289 3.204782 4.066966 20 H 5.527052 6.334630 6.101235 4.940776 5.797493 21 H 5.527055 6.334646 6.101235 4.325349 4.763795 22 O 4.457414 5.276777 4.774977 4.617839 5.661247 23 O 4.457422 5.276812 4.774986 3.037235 2.980938 6 7 8 9 10 6 C 0.000000 7 H 1.072170 0.000000 8 C 2.319340 3.377472 0.000000 9 H 3.294919 4.318765 1.092430 0.000000 10 C 1.345772 2.194668 1.529303 2.244009 0.000000 11 H 2.194668 2.724844 2.291495 2.620281 1.072170 12 C 2.842219 3.122094 3.609921 4.605417 3.469738 13 C 2.497927 3.228188 2.467448 3.446362 2.884741 14 C 2.884782 3.825874 1.610149 2.277071 2.497911 15 C 3.469803 4.215208 2.526163 2.911828 2.842201 16 C 3.517797 3.908955 3.541297 4.140833 3.253046 17 C 3.253092 3.413365 3.943299 4.786097 3.517738 18 H 3.465282 4.162733 3.204751 4.066952 3.893576 19 H 3.893613 4.869324 2.231357 2.531771 3.465278 20 H 4.306411 4.584197 4.325304 4.763727 3.892047 21 H 3.892087 3.759951 4.940724 5.797432 4.306352 22 O 4.397107 5.174332 3.037207 2.980885 3.482411 23 O 3.482404 3.490103 4.617792 5.661205 4.397037 11 12 13 14 15 11 H 0.000000 12 C 4.215117 0.000000 13 C 3.825819 1.517286 0.000000 14 C 3.228150 2.618455 1.547254 0.000000 15 C 3.122033 2.943403 2.618474 1.517290 0.000000 16 C 3.413265 2.482015 2.968365 2.598186 1.496830 17 C 3.908852 1.496833 2.598192 2.968348 2.482008 18 H 4.869275 2.151231 1.111999 2.204618 3.394340 19 H 4.162713 3.394323 2.204619 1.112000 2.151230 20 H 3.759853 3.496012 4.056955 3.543097 2.189273 21 H 4.584092 2.189273 3.543098 4.056939 3.496006 22 O 3.490076 4.151134 3.729840 2.371829 1.212005 23 O 5.174236 1.212005 2.371825 3.729826 4.151134 16 17 18 19 20 16 C 0.000000 17 C 1.331750 0.000000 18 H 3.841900 3.411903 0.000000 19 H 3.411896 3.841882 2.342084 0.000000 20 H 1.094449 2.135220 4.929480 4.288151 0.000000 21 H 2.135219 1.094449 4.288153 4.929461 2.524005 22 O 2.355217 3.560761 4.409073 2.626247 2.566590 23 O 3.560763 2.355214 2.626253 4.409062 4.483781 21 22 23 21 H 0.000000 22 O 4.483781 0.000000 23 O 2.566580 5.355351 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0962029 1.0744255 0.6974257 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.5275909655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000089 0.000000 0.000362 Rot= 1.000000 0.000000 0.000022 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(RPM6) = -0.275545115932E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=4.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.64D-05 Max=6.18D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.55D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.98D-07 Max=3.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.75D-08 Max=6.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=5.80D-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 -0.000086882 0.000000452 -0.002934974 2 1 -0.001501539 -0.000000602 -0.000600258 3 1 0.000017304 0.000000245 0.001070769 4 6 0.002994764 -0.000598515 -0.009769045 5 1 0.000076326 -0.000000720 -0.000370772 6 6 0.001099562 0.000156761 0.000400624 7 1 0.000460658 -0.000094991 0.001506588 8 6 0.002992129 0.000602835 -0.009757844 9 1 0.000076249 0.000001029 -0.000370186 10 6 0.001098278 -0.000155201 0.000403895 11 1 0.000460352 0.000094889 0.001506885 12 6 -0.002360789 -0.001288686 0.004368110 13 6 -0.005692194 -0.002608167 0.009397445 14 6 -0.005690429 0.002604787 0.009392530 15 6 -0.002359293 0.001287104 0.004366441 16 6 0.002839148 -0.000092072 -0.000373906 17 6 0.002839342 0.000091664 -0.000373285 18 1 -0.000369146 0.000532402 -0.000093634 19 1 -0.000368980 -0.000532705 -0.000093791 20 1 0.000383438 -0.000063521 -0.000358954 21 1 0.000383458 0.000063500 -0.000358889 22 8 0.001354030 0.000317801 -0.003478662 23 8 0.001354213 -0.000318291 -0.003479087 ------------------------------------------------------------------- Cartesian Forces: Max 0.009769045 RMS 0.002907131 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000600( 1) 3 H 1 -0.000275( 2) 2 0.004411( 23) 4 C 1 -0.001614( 3) 3 0.003518( 24) 2 0.000002( 44) 0 5 H 4 0.000001( 4) 1 0.000210( 25) 3 -0.000624( 45) 0 6 C 4 -0.001575( 5) 1 -0.002825( 26) 3 -0.004365( 46) 0 7 H 6 -0.000509( 6) 4 -0.000662( 27) 1 0.002414( 47) 0 8 C 1 0.000725( 7) 4 -0.000871( 28) 6 -0.000509( 48) 0 9 H 8 0.000001( 8) 1 0.000210( 29) 4 0.000623( 49) 0 10 C 8 -0.001574( 9) 1 -0.002825( 30) 4 0.004884( 50) 0 11 H 10 -0.000509( 10) 8 -0.000662( 31) 1 -0.002414( 51) 0 12 C 4 -0.017202( 11) 1 -0.038367( 32) 8 -0.020900( 52) 0 13 C 12 0.004637( 12) 4 -0.079311( 33) 1 -0.018045( 53) 0 14 C 13 0.003677( 13) 12 0.007449( 34) 4 0.006034( 54) 0 15 C 14 -0.002777( 14) 13 -0.004458( 35) 12 -0.021088( 55) 0 16 C 15 -0.004098( 15) 14 -0.012337( 36) 13 -0.017844( 56) 0 17 C 16 -0.000155( 16) 15 -0.006162( 37) 14 -0.004819( 57) 0 18 H 13 -0.000595( 17) 12 0.000487( 38) 4 0.000255( 58) 0 19 H 14 -0.000595( 18) 13 -0.000559( 39) 12 0.000060( 59) 0 20 H 16 -0.000158( 19) 15 -0.000065( 40) 14 0.000945( 60) 0 21 H 17 -0.000158( 20) 16 0.000056( 41) 15 0.000872( 61) 0 22 O 15 0.000554( 21) 14 0.001511( 42) 13 0.007061( 62) 0 23 O 12 0.000555( 22) 4 0.007255( 43) 1 -0.004370( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.079310929 RMS 0.012730478 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 = 0.000010718 at pt 28 Maximum DWI gradient std dev = 0.009257862 at pt 37 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29841 NET REACTION COORDINATE UP TO THIS POINT = 3.59142 # 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 1.272929 -0.000100 2.167596 2 1 0 1.080214 -0.000143 3.248103 3 1 0 2.360009 -0.000085 2.028613 4 6 0 0.524151 -1.132224 1.397845 5 1 0 0.743337 -2.164798 1.682856 6 6 0 -0.929069 -0.672814 1.561003 7 1 0 -1.744850 -1.364933 1.628298 8 6 0 0.524129 1.132074 1.397939 9 1 0 0.743281 2.164627 1.683052 10 6 0 -0.929083 0.672611 1.561040 11 1 0 -1.744881 1.364708 1.628366 12 6 0 -0.059455 -1.475291 -1.016578 13 6 0 0.919017 -0.777200 -0.091978 14 6 0 0.919014 0.777207 -0.091909 15 6 0 -0.059457 1.475407 -1.016430 16 6 0 -1.119242 0.665850 -1.691775 17 6 0 -1.119236 -0.665661 -1.691846 18 1 0 1.942422 -1.161029 -0.305238 19 1 0 1.942420 1.161058 -0.305127 20 1 0 -1.899990 1.259832 -2.177839 21 1 0 -1.899978 -1.259597 -2.177976 22 8 0 -0.026826 2.679272 -1.150422 23 8 0 -0.026831 -2.679142 -1.150699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097558 0.000000 3 H 1.095929 1.767776 0.000000 4 C 1.560413 2.239256 2.247216 0.000000 5 H 2.280649 2.692437 2.723813 1.093381 0.000000 6 C 2.381028 2.708507 3.389580 1.532817 2.244506 7 H 3.355682 3.530922 4.344299 2.292516 2.614161 8 C 1.560414 2.239253 2.247218 2.264299 3.316413 9 H 2.280647 2.692422 2.723820 3.316412 4.329425 10 C 2.381030 2.708515 3.389582 2.322919 3.295864 11 H 3.355689 3.530939 4.344304 3.381763 4.318751 12 C 3.753718 4.654290 4.159715 2.507535 2.899455 13 C 2.415536 3.433066 2.679043 1.581624 2.259718 14 C 2.415538 3.433065 2.679041 2.453816 3.440356 15 C 3.753718 4.654282 4.159709 3.601259 4.602360 16 C 4.589196 5.448261 5.137115 3.934408 4.782249 17 C 4.589196 5.448265 5.137115 3.530524 4.135844 18 H 2.812630 3.836312 2.639892 2.216487 2.529402 19 H 2.812626 3.836304 2.639881 3.189161 4.056008 20 H 5.526088 6.317436 6.117942 4.938007 5.798296 21 H 5.526090 6.317444 6.117945 4.321935 4.765766 22 O 4.458435 5.268000 4.793975 4.617872 5.664418 23 O 4.458445 5.268021 4.793994 3.031768 2.981064 6 7 8 9 10 6 C 0.000000 7 H 1.071941 0.000000 8 C 2.322928 3.381771 0.000000 9 H 3.295864 4.318749 1.093381 0.000000 10 C 1.345425 2.195811 1.532819 2.244505 0.000000 11 H 2.195810 2.729641 2.292514 2.614156 1.071941 12 C 2.836216 3.138169 3.601224 4.602325 3.466101 13 C 2.481665 3.225053 2.453796 3.440343 2.872263 14 C 2.872297 3.826754 1.581617 2.259713 2.481662 15 C 3.466156 4.231154 2.507514 2.899417 2.836210 16 C 3.522606 3.941871 3.530491 4.135794 3.258377 17 C 3.258411 3.450178 3.934371 4.782201 3.522556 18 H 3.459287 4.168467 3.189152 4.056011 3.884684 19 H 3.884710 4.869776 2.216489 2.529415 3.459290 20 H 4.319345 4.626028 4.321905 4.765712 3.907263 21 H 3.907293 3.810889 4.937971 5.798247 4.319295 22 O 4.404809 5.198892 3.031751 2.981023 3.491817 23 O 3.491807 3.521585 4.617844 5.664391 4.404752 11 12 13 14 15 11 H 0.000000 12 C 4.231074 0.000000 13 C 3.826709 1.516451 0.000000 14 C 3.225034 2.624150 1.554407 0.000000 15 C 3.138129 2.950698 2.624169 1.516453 0.000000 16 C 3.450097 2.482645 2.965846 2.593542 1.494864 17 C 3.941782 1.494866 2.593549 2.965827 2.482638 18 H 4.869741 2.147622 1.113626 2.202188 3.385869 19 H 4.168460 3.385854 2.202188 1.113626 2.147622 20 H 3.810807 3.495282 4.055504 3.539889 2.186984 21 H 4.625935 2.186983 3.539891 4.055486 3.495276 22 O 3.521570 4.156847 3.736592 2.373376 1.211738 23 O 5.198810 1.211738 2.373374 3.736577 4.156846 16 17 18 19 20 16 C 0.000000 17 C 1.331511 0.000000 18 H 3.825410 3.397326 0.000000 19 H 3.397323 3.825393 2.322088 0.000000 20 H 1.094824 2.133844 4.912366 4.275619 0.000000 21 H 2.133843 1.094824 4.275617 4.912348 2.519430 22 O 2.353785 3.560208 4.397748 2.626295 2.564982 23 O 3.560210 2.353783 2.626296 4.397736 4.480989 21 22 23 21 H 0.000000 22 O 4.480988 0.000000 23 O 2.564972 5.358414 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0998319 1.0749880 0.6972066 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.8185338884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000002 0.000000 0.000355 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(RPM6) = -0.289448137524E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.62D-05 Max=6.30D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=2.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.86D-08 Max=6.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.26D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=5.77D-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 -0.000387752 0.000000104 -0.000550061 2 1 -0.000376034 -0.000000243 -0.000284983 3 1 -0.000160853 0.000000088 0.000319313 4 6 0.000321073 -0.000850664 -0.000552161 5 1 0.000068314 -0.000056191 -0.000072405 6 6 0.000691863 -0.000156547 0.001833050 7 1 0.000289292 0.000126503 0.000611715 8 6 0.000320454 0.000851824 -0.000549853 9 1 0.000068303 0.000056277 -0.000072176 10 6 0.000691231 0.000157670 0.001835875 11 1 0.000289218 -0.000126576 0.000612163 12 6 -0.001420141 -0.001176767 0.001500521 13 6 -0.001947012 -0.000342755 0.000593705 14 6 -0.001947285 0.000342844 0.000595444 15 6 -0.001419238 0.001175646 0.001500181 16 6 0.001322417 0.000025030 -0.000647371 17 6 0.001322009 -0.000025549 -0.000646859 18 1 -0.000204288 0.000159673 -0.000084374 19 1 -0.000204262 -0.000159704 -0.000084201 20 1 0.000300193 -0.000073715 -0.000353015 21 1 0.000300127 0.000073715 -0.000352941 22 8 0.001041212 0.000619800 -0.002575652 23 8 0.001041160 -0.000620462 -0.002575914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575914 RMS 0.000874204 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000285( 1) 3 H 1 -0.000242( 2) 2 0.002333( 23) 4 C 1 0.001413( 3) 3 0.001544( 24) 2 0.000001( 44) 0 5 H 4 0.000069( 4) 1 -0.000017( 25) 3 -0.000155( 45) 0 6 C 4 -0.001091( 5) 1 -0.002943( 26) 3 -0.002035( 46) 0 7 H 6 -0.000385( 6) 4 -0.000119( 27) 1 0.000940( 47) 0 8 C 1 -0.000670( 7) 4 0.005149( 28) 6 -0.003772( 48) 0 9 H 8 0.000070( 8) 1 -0.000017( 29) 4 0.000155( 49) 0 10 C 8 -0.001091( 9) 1 -0.002944( 30) 4 0.005816( 50) 0 11 H 10 -0.000385( 10) 8 -0.000119( 31) 1 -0.000941( 51) 0 12 C 4 0.003375( 11) 1 -0.000133( 32) 8 0.010719( 52) 0 13 C 12 -0.001076( 12) 4 -0.005410( 33) 1 0.001805( 53) 0 14 C 13 0.001978( 13) 12 -0.002498( 34) 4 -0.018103( 54) 0 15 C 14 0.000344( 14) 13 -0.000348( 35) 12 -0.019724( 55) 0 16 C 15 -0.001527( 15) 14 -0.004194( 36) 13 -0.013187( 56) 0 17 C 16 -0.000048( 16) 15 -0.002238( 37) 14 -0.003599( 57) 0 18 H 13 -0.000266( 17) 12 0.000016( 38) 4 0.000109( 58) 0 19 H 14 -0.000266( 18) 13 -0.000062( 39) 12 0.000090( 59) 0 20 H 16 -0.000106( 19) 15 0.000031( 40) 14 0.000857( 60) 0 21 H 17 -0.000106( 20) 16 -0.000039( 41) 15 0.000790( 61) 0 22 O 15 0.000795( 21) 14 0.001022( 42) 13 0.005223( 62) 0 23 O 12 0.000796( 22) 4 0.005302( 43) 1 -0.003302( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019724145 RMS 0.004507605 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 = 0.000005269 at pt 33 Maximum DWI gradient std dev = 0.032963470 at pt 37 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28779 NET REACTION COORDINATE UP TO THIS POINT = 3.87922 # 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 1.273228 -0.000100 2.167358 2 1 0 1.073348 -0.000152 3.246786 3 1 0 2.360268 -0.000082 2.035091 4 6 0 0.524868 -1.134349 1.399130 5 1 0 0.747179 -2.166753 1.682666 6 6 0 -0.925780 -0.672977 1.577337 7 1 0 -1.740114 -1.364276 1.662581 8 6 0 0.524844 1.134203 1.399236 9 1 0 0.747126 2.166585 1.682874 10 6 0 -0.925795 0.672779 1.577390 11 1 0 -1.740147 1.364052 1.662684 12 6 0 -0.065330 -1.480436 -1.014062 13 6 0 0.908387 -0.778168 -0.089259 14 6 0 0.908383 0.778177 -0.089182 15 6 0 -0.065329 1.480547 -1.013913 16 6 0 -1.113719 0.665971 -1.698927 17 6 0 -1.113717 -0.665786 -1.698995 18 1 0 1.933339 -1.156073 -0.308568 19 1 0 1.933336 1.156107 -0.308443 20 1 0 -1.885867 1.256860 -2.202903 21 1 0 -1.885862 -1.256625 -2.203034 22 8 0 -0.022353 2.682486 -1.162651 23 8 0 -0.022358 -2.682359 -1.162929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097779 0.000000 3 H 1.095057 1.767589 0.000000 4 C 1.561005 2.236306 2.249377 0.000000 5 H 2.281674 2.692028 2.724100 1.093468 0.000000 6 C 2.374136 2.690031 3.385326 1.532645 2.245274 7 H 3.346043 3.505154 4.337386 2.291816 2.613618 8 C 1.561004 2.236305 2.249377 2.268552 3.320554 9 H 2.281674 2.692024 2.724102 3.320554 4.333338 10 C 2.374138 2.690036 3.385328 2.324202 3.297403 11 H 3.346048 3.505165 4.337390 3.382567 4.319001 12 C 3.755604 4.652167 4.168010 2.508308 2.898886 13 C 2.414708 3.429536 2.688166 1.577737 2.256961 14 C 2.414705 3.429533 2.688159 2.453552 3.440646 15 C 3.755601 4.652163 4.167999 3.606771 4.608091 16 C 4.592312 5.448584 5.143453 3.940061 4.787738 17 C 4.592312 5.448585 5.143455 3.535943 4.141433 18 H 2.811090 3.836181 2.647890 2.213706 2.528529 19 H 2.811076 3.836167 2.647867 3.185244 4.051281 20 H 5.537058 6.327412 6.129450 4.950169 5.809621 21 H 5.537059 6.327415 6.129455 4.336146 4.781203 22 O 4.468083 5.276386 4.806102 4.629299 5.674780 23 O 4.468094 5.276400 4.806126 3.043015 2.992565 6 7 8 9 10 6 C 0.000000 7 H 1.071588 0.000000 8 C 2.324205 3.382570 0.000000 9 H 3.297403 4.318999 1.093468 0.000000 10 C 1.345756 2.195442 1.532647 2.245273 0.000000 11 H 2.195442 2.728328 2.291816 2.613617 1.071589 12 C 2.847405 3.159559 3.606750 4.608070 3.477407 13 C 2.480479 3.229090 2.453546 3.440644 2.871792 14 C 2.871809 3.830577 1.577735 2.256959 2.480480 15 C 3.477444 4.249888 2.508296 2.898861 2.847410 16 C 3.544293 3.976684 3.535922 4.141397 3.281710 17 C 3.281726 3.490052 3.940035 4.787703 3.544259 18 H 3.458985 4.174091 3.185250 4.051296 3.882806 19 H 3.882816 4.871499 2.213707 2.528538 3.458989 20 H 4.351581 4.672641 4.336125 4.781163 3.943793 21 H 3.943806 3.869859 4.950142 5.809584 4.351543 22 O 4.425251 5.225795 3.043004 2.992535 3.516100 23 O 3.516084 3.559710 4.629284 5.674765 4.425212 11 12 13 14 15 11 H 0.000000 12 C 4.249834 0.000000 13 C 3.830554 1.515442 0.000000 14 C 3.229086 2.627708 1.556345 0.000000 15 C 3.159551 2.960983 2.627718 1.515443 0.000000 16 C 3.490009 2.484999 2.960656 2.587038 1.493954 17 C 3.976625 1.493955 2.587042 2.960644 2.484994 18 H 4.871484 2.144204 1.114197 2.199997 3.382891 19 H 4.174094 3.382886 2.199996 1.114197 2.144204 20 H 3.869818 3.495781 4.051751 3.536210 2.185884 21 H 4.672574 2.185883 3.536212 4.051739 3.495777 22 O 3.559720 4.165795 3.740933 2.375920 1.211870 23 O 5.225737 1.211870 2.375921 3.740925 4.165794 16 17 18 19 20 16 C 0.000000 17 C 1.331756 0.000000 18 H 3.812808 3.384999 0.000000 19 H 3.384999 3.812802 2.312180 0.000000 20 H 1.095150 2.132300 4.898681 4.264439 0.000000 21 H 2.132299 1.095150 4.264435 4.898675 2.513484 22 O 2.354784 3.562256 4.391893 2.623780 2.566558 23 O 3.562257 2.354782 2.623783 4.391891 4.480140 21 22 23 21 H 0.000000 22 O 4.480140 0.000000 23 O 2.566551 5.364845 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949651 1.0738690 0.6937059 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.5125833725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= 0.000214 0.000000 0.000167 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(RPM6) = -0.294336155918E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.60D-05 Max=6.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=2.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.07D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=5.82D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348697 -0.000000132 0.000072677 2 1 0.000063691 -0.000000054 0.000007531 3 1 0.000017231 -0.000000002 -0.000016204 4 6 -0.000071715 -0.000051082 0.000424548 5 1 0.000017510 0.000000448 0.000018813 6 6 0.000165326 -0.000041207 0.001868006 7 1 0.000082168 0.000043162 0.000245128 8 6 -0.000071763 0.000051321 0.000425420 9 1 0.000017542 -0.000000445 0.000018895 10 6 0.000165307 0.000041590 0.001869218 11 1 0.000082300 -0.000043258 0.000245358 12 6 -0.000382735 -0.000448460 -0.000226870 13 6 -0.000989897 -0.000074135 0.000291470 14 6 -0.000990079 0.000074474 0.000292063 15 6 -0.000382658 0.000448223 -0.000226755 16 6 0.000357958 0.000055351 -0.000964967 17 6 0.000357620 -0.000055631 -0.000964738 18 1 -0.000083446 0.000028930 0.000005137 19 1 -0.000083436 -0.000028864 0.000005218 20 1 0.000151997 -0.000051361 -0.000131542 21 1 0.000151910 0.000051325 -0.000131503 22 8 0.000538239 0.000042883 -0.001563549 23 8 0.000538231 -0.000043075 -0.001563355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869218 RMS 0.000515352 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000008( 1) 3 H 1 0.000021( 2) 2 0.000553( 23) 4 C 1 0.001289( 3) 3 0.000284( 24) 2 0.000000( 44) 0 5 H 4 0.000006( 4) 1 -0.000048( 25) 3 0.000015( 45) 0 6 C 4 -0.000366( 5) 1 -0.002169( 26) 3 -0.000418( 46) 0 7 H 6 -0.000123( 6) 4 -0.000020( 27) 1 0.000383( 47) 0 8 C 1 -0.000956( 7) 4 0.002513( 28) 6 -0.004657( 48) 0 9 H 8 0.000006( 8) 1 -0.000048( 29) 4 -0.000015( 49) 0 10 C 8 -0.000367( 9) 1 -0.002170( 30) 4 0.005079( 50) 0 11 H 10 -0.000123( 10) 8 -0.000020( 31) 1 -0.000383( 51) 0 12 C 4 0.005210( 11) 1 0.003307( 32) 8 0.014040( 52) 0 13 C 12 -0.002052( 12) 4 0.002041( 33) 1 0.003235( 53) 0 14 C 13 0.000536( 13) 12 -0.005741( 34) 4 -0.017702( 54) 0 15 C 14 0.001310( 14) 13 -0.000544( 35) 12 -0.016033( 55) 0 16 C 15 0.000185( 15) 14 0.001145( 36) 13 -0.008988( 56) 0 17 C 16 0.000004( 16) 15 0.000290( 37) 14 -0.002576( 57) 0 18 H 13 -0.000085( 17) 12 -0.000015( 38) 4 -0.000044( 58) 0 19 H 14 -0.000085( 18) 13 0.000033( 39) 12 -0.000033( 59) 0 20 H 16 -0.000082( 19) 15 0.000014( 40) 14 0.000358( 60) 0 21 H 17 -0.000081( 20) 16 -0.000017( 41) 15 0.000329( 61) 0 22 O 15 0.000149( 21) 14 0.000822( 42) 13 0.003114( 62) 0 23 O 12 0.000149( 22) 4 0.003303( 43) 1 -0.001812( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017701959 RMS 0.004063736 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 = 0.000000263 at pt 32 Maximum DWI gradient std dev = 0.028610071 at pt 35 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28485 NET REACTION COORDINATE UP TO THIS POINT = 4.16407 # 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 1.278002 -0.000102 2.167567 2 1 0 1.084923 -0.000158 3.248247 3 1 0 2.364106 -0.000084 2.028701 4 6 0 0.523944 -1.134685 1.404116 5 1 0 0.748697 -2.167042 1.686062 6 6 0 -0.924401 -0.673006 1.596714 7 1 0 -1.737744 -1.364019 1.691853 8 6 0 0.523921 1.134539 1.404228 9 1 0 0.748649 2.166874 1.686279 10 6 0 -0.924415 0.672810 1.596776 11 1 0 -1.737774 1.363796 1.691976 12 6 0 -0.068165 -1.481803 -1.016965 13 6 0 0.898691 -0.778527 -0.085793 14 6 0 0.898685 0.778539 -0.085712 15 6 0 -0.068164 1.481913 -1.016816 16 6 0 -1.110405 0.666011 -1.709475 17 6 0 -1.110404 -0.665828 -1.709541 18 1 0 1.925061 -1.153565 -0.306473 19 1 0 1.925056 1.153606 -0.306342 20 1 0 -1.877348 1.256103 -2.222128 21 1 0 -1.877348 -1.255868 -2.222253 22 8 0 -0.018316 2.682499 -1.174351 23 8 0 -0.018321 -2.682372 -1.174626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097793 0.000000 3 H 1.094946 1.767372 0.000000 4 C 1.561646 2.236665 2.250249 0.000000 5 H 2.282025 2.692370 2.724455 1.093512 0.000000 6 C 2.372604 2.686572 3.384334 1.532301 2.244857 7 H 3.343845 3.499990 4.335777 2.291423 2.612905 8 C 1.561646 2.236665 2.250249 2.269224 3.321203 9 H 2.282025 2.692369 2.724456 3.321204 4.333915 10 C 2.372605 2.686575 3.384335 2.324198 3.297277 11 H 3.343847 3.499996 4.335779 3.382402 4.318494 12 C 3.761496 4.660142 4.169834 2.516489 2.905714 13 C 2.414012 3.428755 2.687843 1.577057 2.256089 14 C 2.414007 3.428752 2.687835 2.453659 3.440658 15 C 3.761493 4.660141 4.169824 3.613597 4.613858 16 C 4.602135 5.462807 5.146831 3.950702 4.797095 17 C 4.602135 5.462806 5.146834 3.547644 4.152111 18 H 2.805358 3.830432 2.641272 2.211243 2.526096 19 H 2.805343 3.830418 2.641248 3.181989 4.047245 20 H 5.550109 6.346514 6.134940 4.963034 5.821338 21 H 5.550109 6.346514 6.134944 4.351028 4.795965 22 O 4.477187 5.288966 4.809546 4.638257 5.682281 23 O 4.477196 5.288973 4.809567 3.056026 3.006230 6 7 8 9 10 6 C 0.000000 7 H 1.071484 0.000000 8 C 2.324200 3.382403 0.000000 9 H 3.297276 4.318493 1.093512 0.000000 10 C 1.345815 2.195271 1.532301 2.244857 0.000000 11 H 2.195271 2.727815 2.291423 2.612904 1.071484 12 C 2.866812 3.184189 3.613584 4.613844 3.493875 13 C 2.483068 3.233205 2.453658 3.440659 2.874218 14 C 2.874228 3.834195 1.577056 2.256089 2.483071 15 C 3.493903 4.268924 2.516483 2.905697 2.866823 16 C 3.571897 4.010437 3.547631 4.152085 3.311485 17 C 3.311491 3.528528 3.950684 4.797069 3.571873 18 H 3.460128 4.177767 3.181998 4.047261 3.882977 19 H 3.882980 4.873123 2.211243 2.526101 3.460132 20 H 4.383277 4.712088 4.351014 4.795936 3.978987 21 H 3.978988 3.918088 4.963014 5.821310 4.383248 22 O 4.445132 5.248416 3.056022 3.006212 3.541047 23 O 3.541025 3.593212 4.638246 5.682271 4.445101 11 12 13 14 15 11 H 0.000000 12 C 4.268887 0.000000 13 C 3.834183 1.515417 0.000000 14 C 3.233206 2.628912 1.557066 0.000000 15 C 3.184196 2.963717 2.628917 1.515417 0.000000 16 C 3.528508 2.485748 2.959645 2.585674 1.493900 17 C 4.010398 1.493901 2.585677 2.959639 2.485745 18 H 4.873117 2.141375 1.114804 2.198911 3.379835 19 H 4.177773 3.379837 2.198910 1.114805 2.141375 20 H 3.918072 3.495953 4.050930 3.535350 2.185615 21 H 4.712039 2.185614 3.535352 4.050924 3.495951 22 O 3.593236 4.167573 3.742267 2.377202 1.211902 23 O 5.248372 1.211902 2.377203 3.742264 4.167573 16 17 18 19 20 16 C 0.000000 17 C 1.331839 0.000000 18 H 3.807010 3.379429 0.000000 19 H 3.379431 3.807010 2.307171 0.000000 20 H 1.095090 2.131846 4.892295 4.258992 0.000000 21 H 2.131845 1.095090 4.258990 4.892296 2.511971 22 O 2.354833 3.562356 4.386948 2.620620 2.566796 23 O 3.562356 2.354831 2.620625 4.386953 4.479378 21 22 23 21 H 0.000000 22 O 4.479379 0.000000 23 O 2.566792 5.364871 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0868852 1.0740210 0.6901667 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.1057982502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= 0.000234 0.000000 0.000267 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(RPM6) = -0.297520021641E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=9.46D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-05 Max=6.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=2.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.20D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=5.86D-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 0.000372855 -0.000000161 -0.000024056 2 1 0.000085351 -0.000000027 -0.000005486 3 1 0.000013476 -0.000000014 -0.000051090 4 6 -0.000107877 -0.000004126 0.000389732 5 1 0.000003483 0.000002001 0.000020900 6 6 0.000095912 -0.000008322 0.001410748 7 1 0.000034441 0.000013059 0.000173235 8 6 -0.000107736 0.000004099 0.000390093 9 1 0.000003518 -0.000002014 0.000020944 10 6 0.000096008 0.000008432 0.001411189 11 1 0.000034506 -0.000013089 0.000173314 12 6 -0.000183447 -0.000071037 -0.000259939 13 6 -0.000691173 -0.000025978 0.000270274 14 6 -0.000691250 0.000026162 0.000270465 15 6 -0.000183506 0.000071054 -0.000259904 16 6 0.000202998 0.000012879 -0.000798901 17 6 0.000202930 -0.000012940 -0.000798852 18 1 -0.000051258 0.000013188 0.000017861 19 1 -0.000051263 -0.000013157 0.000017879 20 1 0.000066465 -0.000010148 -0.000100221 21 1 0.000066441 0.000010135 -0.000100213 22 8 0.000394498 -0.000176803 -0.001084124 23 8 0.000394629 0.000176807 -0.001083849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411189 RMS 0.000380218 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000005( 1) 3 H 1 0.000027( 2) 2 0.000244( 23) 4 C 1 0.000935( 3) 3 0.000080( 24) 2 0.000000( 44) 0 5 H 4 0.000000( 4) 1 -0.000026( 25) 3 0.000029( 45) 0 6 C 4 -0.000221( 5) 1 -0.001591( 26) 3 -0.000143( 46) 0 7 H 6 -0.000057( 6) 4 -0.000015( 27) 1 0.000277( 47) 0 8 C 1 -0.000708( 7) 4 0.001701( 28) 6 -0.003678( 48) 0 9 H 8 0.000000( 8) 1 -0.000026( 29) 4 -0.000029( 49) 0 10 C 8 -0.000222( 9) 1 -0.001591( 30) 4 0.003823( 50) 0 11 H 10 -0.000058( 10) 8 -0.000015( 31) 1 -0.000277( 51) 0 12 C 4 0.003917( 11) 1 0.002184( 32) 8 0.011068( 52) 0 13 C 12 -0.001799( 12) 4 0.001381( 33) 1 0.002644( 53) 0 14 C 13 -0.000093( 13) 12 -0.005170( 34) 4 -0.013346( 54) 0 15 C 14 0.000906( 14) 13 -0.000994( 35) 12 -0.012128( 55) 0 16 C 15 0.000369( 15) 14 0.001612( 36) 13 -0.006730( 56) 0 17 C 16 0.000003( 16) 15 0.000559( 37) 14 -0.001952( 57) 0 18 H 13 -0.000048( 17) 12 -0.000003( 38) 4 -0.000054( 58) 0 19 H 14 -0.000048( 18) 13 0.000026( 39) 12 -0.000046( 59) 0 20 H 16 -0.000011( 19) 15 0.000009( 40) 14 0.000225( 60) 0 21 H 17 -0.000011( 20) 16 -0.000011( 41) 15 0.000208( 61) 0 22 O 15 -0.000103( 21) 14 0.000540( 42) 13 0.002205( 62) 0 23 O 12 -0.000103( 22) 4 0.002310( 43) 1 -0.001315( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013345843 RMS 0.003113804 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 = 0.000000049 at pt 72 Maximum DWI gradient std dev = 0.010683199 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29844 NET REACTION COORDINATE UP TO THIS POINT = 4.46251 # 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 1.283553 -0.000105 2.167144 2 1 0 1.099644 -0.000162 3.249358 3 1 0 2.368450 -0.000087 2.019338 4 6 0 0.522610 -1.134935 1.409565 5 1 0 0.749582 -2.167282 1.689918 6 6 0 -0.923282 -0.673013 1.616649 7 1 0 -1.735621 -1.363831 1.721305 8 6 0 0.522589 1.134789 1.409681 9 1 0 0.749540 2.167112 1.690142 10 6 0 -0.923295 0.672818 1.616715 11 1 0 -1.735647 1.363609 1.721439 12 6 0 -0.070656 -1.481543 -1.020444 13 6 0 0.889149 -0.778661 -0.081885 14 6 0 0.889143 0.778675 -0.081803 15 6 0 -0.070656 1.481653 -1.020295 16 6 0 -1.107719 0.665988 -1.720951 17 6 0 -1.107719 -0.665806 -1.721018 18 1 0 1.916859 -1.151514 -0.303331 19 1 0 1.916853 1.151558 -0.303199 20 1 0 -1.869571 1.256167 -2.241039 21 1 0 -1.869572 -1.255932 -2.241164 22 8 0 -0.013989 2.680891 -1.185799 23 8 0 -0.013992 -2.680764 -1.186071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097730 0.000000 3 H 1.094919 1.767149 0.000000 4 C 1.562306 2.237301 2.250961 0.000000 5 H 2.282439 2.692732 2.725066 1.093551 0.000000 6 C 2.371913 2.685274 3.383857 1.531947 2.244256 7 H 3.342743 3.497608 4.334976 2.291110 2.612040 8 C 1.562306 2.237302 2.250961 2.269724 3.321706 9 H 2.282439 2.692731 2.725067 3.321706 4.334394 10 C 2.371913 2.685276 3.383857 2.324118 3.296975 11 H 3.342744 3.497611 4.334976 3.382265 4.317934 12 C 3.766863 4.668544 4.169439 2.525281 2.913605 13 C 2.412433 3.427470 2.685078 1.576611 2.255446 14 C 2.412429 3.427467 2.685072 2.453656 3.440514 15 C 3.766862 4.668545 4.169432 3.619768 4.618742 16 C 4.612932 5.479068 5.149482 3.962503 4.807392 17 C 4.612931 5.479066 5.149484 3.560702 4.163950 18 H 2.798225 3.822964 2.631447 2.208668 2.523364 19 H 2.798212 3.822951 2.631427 3.178919 4.043481 20 H 5.563495 6.367029 6.139202 4.976626 5.833729 21 H 5.563494 6.367027 6.139206 4.366348 4.810814 22 O 4.484816 5.300834 4.810048 4.645899 5.688372 23 O 4.484820 5.300834 4.810063 3.068364 3.019607 6 7 8 9 10 6 C 0.000000 7 H 1.071483 0.000000 8 C 2.324119 3.382266 0.000000 9 H 3.296975 4.317933 1.093551 0.000000 10 C 1.345831 2.195165 1.531947 2.244255 0.000000 11 H 2.195164 2.727440 2.291110 2.612039 1.071483 12 C 2.887032 3.209853 3.619757 4.618731 3.510395 13 C 2.486179 3.237798 2.453656 3.440515 2.876975 14 C 2.876981 3.838087 1.576611 2.255445 2.486182 15 C 3.510417 4.287803 2.525279 2.913596 2.887045 16 C 3.600905 4.045189 3.560693 4.163933 3.342765 17 C 3.342766 3.568065 3.962489 4.807374 3.600887 18 H 3.461458 4.181488 3.178927 4.043494 3.883457 19 H 3.883458 4.875076 2.208667 2.523367 3.461460 20 H 4.415762 4.752105 4.366339 4.810794 4.014723 21 H 4.014720 3.966201 4.976610 5.833707 4.415738 22 O 4.464213 5.270203 3.068365 3.019600 3.565569 23 O 3.565545 3.626453 4.645890 5.688364 4.464186 11 12 13 14 15 11 H 0.000000 12 C 4.287775 0.000000 13 C 3.838079 1.515309 0.000000 14 C 3.237801 2.628849 1.557336 0.000000 15 C 3.209865 2.963197 2.628852 1.515309 0.000000 16 C 3.568055 2.485579 2.959904 2.585917 1.493897 17 C 4.045161 1.493897 2.585918 2.959900 2.485577 18 H 4.875073 2.138548 1.115458 2.197932 3.376066 19 H 4.181493 3.376071 2.197931 1.115458 2.138547 20 H 3.966196 3.495855 4.051297 3.535648 2.185670 21 H 4.752068 2.185670 3.535649 4.051293 3.495854 22 O 3.626482 4.166103 3.742030 2.377579 1.211930 23 O 5.270167 1.211930 2.377580 3.742029 4.166103 16 17 18 19 20 16 C 0.000000 17 C 1.331794 0.000000 18 H 3.802767 3.375473 0.000000 19 H 3.375476 3.802770 2.303072 0.000000 20 H 1.095089 2.131858 4.887606 4.254783 0.000000 21 H 2.131858 1.095089 4.254780 4.887610 2.512099 22 O 2.354244 3.561332 4.381125 2.616485 2.566429 23 O 3.561332 2.354243 2.616490 4.381132 4.478343 21 22 23 21 H 0.000000 22 O 4.478343 0.000000 23 O 2.566426 5.361655 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0783758 1.0749451 0.6868790 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.7169480072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= 0.000238 0.000000 0.000274 Rot= 1.000000 0.000000 -0.000066 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(RPM6) = -0.299854820066E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=8.57D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=3.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=6.22D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=3.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.29D-08 Max=7.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=5.89D-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 0.000252013 -0.000000109 -0.000029527 2 1 0.000061638 -0.000000014 -0.000018969 3 1 -0.000004253 -0.000000011 -0.000036369 4 6 -0.000084967 0.000005631 0.000270788 5 1 0.000000433 0.000002358 0.000013658 6 6 0.000073222 -0.000006471 0.000954824 7 1 0.000029903 0.000011714 0.000115562 8 6 -0.000084834 -0.000005683 0.000270935 9 1 0.000000459 -0.000002368 0.000013675 10 6 0.000073302 0.000006525 0.000954969 11 1 0.000029939 -0.000011725 0.000115586 12 6 -0.000123897 -0.000025493 -0.000184596 13 6 -0.000468718 -0.000015036 0.000184604 14 6 -0.000468739 0.000015113 0.000184667 15 6 -0.000123960 0.000025537 -0.000184565 16 6 0.000122476 0.000009678 -0.000552130 17 6 0.000122497 -0.000009681 -0.000552161 18 1 -0.000034685 0.000007708 0.000012794 19 1 -0.000034688 -0.000007697 0.000012795 20 1 0.000046910 -0.000006266 -0.000065017 21 1 0.000046911 0.000006265 -0.000065021 22 8 0.000284455 -0.000188439 -0.000708333 23 8 0.000284583 0.000188465 -0.000708169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954969 RMS 0.000258053 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000019( 1) 3 H 1 0.000006( 2) 2 0.000150( 23) 4 C 1 0.000610( 3) 3 0.000040( 24) 2 0.000000( 44) 0 5 H 4 -0.000001( 4) 1 -0.000015( 25) 3 0.000020( 45) 0 6 C 4 -0.000163( 5) 1 -0.001087( 26) 3 -0.000077( 46) 0 7 H 6 -0.000046( 6) 4 -0.000013( 27) 1 0.000183( 47) 0 8 C 1 -0.000490( 7) 4 0.001121( 28) 6 -0.002496( 48) 0 9 H 8 -0.000001( 8) 1 -0.000015( 29) 4 -0.000020( 49) 0 10 C 8 -0.000163( 9) 1 -0.001087( 30) 4 0.002574( 50) 0 11 H 10 -0.000046( 10) 8 -0.000013( 31) 1 -0.000183( 51) 0 12 C 4 0.002629( 11) 1 0.001415( 32) 8 0.007503( 52) 0 13 C 12 -0.001270( 12) 4 0.000857( 33) 1 0.001835( 53) 0 14 C 13 -0.000156( 13) 12 -0.003601( 34) 4 -0.008994( 54) 0 15 C 14 0.000572( 14) 13 -0.000756( 35) 12 -0.008202( 55) 0 16 C 15 0.000276( 15) 14 0.001177( 36) 13 -0.004555( 56) 0 17 C 16 0.000003( 16) 15 0.000413( 37) 14 -0.001323( 57) 0 18 H 13 -0.000032( 17) 12 -0.000003( 38) 4 -0.000038( 58) 0 19 H 14 -0.000032( 18) 13 0.000020( 39) 12 -0.000033( 59) 0 20 H 16 -0.000010( 19) 15 0.000001( 40) 14 0.000150( 60) 0 21 H 17 -0.000009( 20) 16 -0.000003( 41) 15 0.000138( 61) 0 22 O 15 -0.000140( 21) 14 0.000304( 42) 13 0.001476( 62) 0 23 O 12 -0.000140( 22) 4 0.001509( 43) 1 -0.000922( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008993976 RMS 0.002107590 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 = 0.000000059 at pt 35 Maximum DWI gradient std dev = 0.014519236 at pt 72 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 4.76191 # 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 1.289049 -0.000107 2.166554 2 1 0 1.114496 -0.000165 3.250232 3 1 0 2.372634 -0.000090 2.009665 4 6 0 0.521187 -1.135176 1.414995 5 1 0 0.750352 -2.167526 1.693697 6 6 0 -0.922111 -0.673019 1.636623 7 1 0 -1.733334 -1.363647 1.750800 8 6 0 0.521169 1.135029 1.415113 9 1 0 0.750316 2.167353 1.693925 10 6 0 -0.922122 0.672825 1.636692 11 1 0 -1.733357 1.363428 1.750939 12 6 0 -0.073175 -1.480952 -1.023989 13 6 0 0.879585 -0.778729 -0.077975 14 6 0 0.879579 0.778744 -0.077891 15 6 0 -0.073177 1.481063 -1.023839 16 6 0 -1.105227 0.665958 -1.732539 17 6 0 -1.105226 -0.665776 -1.732606 18 1 0 1.908598 -1.149544 -0.300146 19 1 0 1.908591 1.149590 -0.300015 20 1 0 -1.861871 1.256397 -2.259869 21 1 0 -1.861869 -1.256162 -2.259996 22 8 0 -0.009426 2.678876 -1.197054 23 8 0 -0.009426 -2.678748 -1.197325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097646 0.000000 3 H 1.094884 1.766895 0.000000 4 C 1.562957 2.237936 2.251646 0.000000 5 H 2.282870 2.693112 2.725695 1.093590 0.000000 6 C 2.371258 2.684070 3.383392 1.531606 2.243645 7 H 3.341690 3.495356 4.334198 2.290814 2.611165 8 C 1.562957 2.237937 2.251646 2.270204 3.322198 9 H 2.282870 2.693112 2.725695 3.322198 4.334879 10 C 2.371259 2.684071 3.383392 2.324039 3.296667 11 H 3.341691 3.495358 4.334199 3.382136 4.317375 12 C 3.772018 4.676779 4.168692 2.534062 2.921541 13 C 2.410772 3.426121 2.682110 1.576217 2.254835 14 C 2.410770 3.426119 2.682105 2.453618 3.440310 15 C 3.772019 4.676781 4.168687 3.625725 4.623354 16 C 4.623757 5.495352 5.152012 3.974453 4.817769 17 C 4.623756 5.495351 5.152014 3.573926 4.175881 18 H 2.790996 3.815345 2.621413 2.206088 2.520561 19 H 2.790985 3.815334 2.621397 3.175894 4.039761 20 H 5.576766 6.387403 6.143184 4.990312 5.846165 21 H 5.576765 6.387401 6.143187 4.381684 4.825554 22 O 4.491865 5.312138 4.809794 4.653100 5.693972 23 O 4.491864 5.312134 4.809803 3.080322 3.032593 6 7 8 9 10 6 C 0.000000 7 H 1.071488 0.000000 8 C 2.324039 3.382137 0.000000 9 H 3.296667 4.317374 1.093590 0.000000 10 C 1.345843 2.195063 1.531606 2.243645 0.000000 11 H 2.195063 2.727075 2.290814 2.611164 1.071488 12 C 2.907285 3.235637 3.625717 4.623346 3.526852 13 C 2.489403 3.242513 2.453618 3.440311 2.879798 14 C 2.879802 3.842039 1.576217 2.254834 2.489405 15 C 3.526870 4.306636 2.534063 2.921536 2.907297 16 C 3.630102 4.080131 3.573920 4.175869 3.374209 17 C 3.374209 3.607723 3.974443 4.817756 3.630089 18 H 3.462811 4.185199 3.175901 4.039770 3.883985 19 H 3.883986 4.877071 2.206087 2.520563 3.462813 20 H 4.448420 4.792350 4.381678 4.825541 4.050539 21 H 4.050536 4.014294 4.990300 5.846150 4.448403 22 O 4.483070 5.291852 3.080327 3.032594 3.589899 23 O 3.589875 3.659616 4.653091 5.693965 4.483046 11 12 13 14 15 11 H 0.000000 12 C 4.306614 0.000000 13 C 3.842034 1.515194 0.000000 14 C 3.242516 2.628510 1.557473 0.000000 15 C 3.235649 2.962015 2.628511 1.515193 0.000000 16 C 3.607718 2.485236 2.960436 2.586510 1.493914 17 C 4.080111 1.493914 2.586511 2.960434 2.485235 18 H 4.877070 2.135697 1.116124 2.196946 3.372129 19 H 4.185203 3.372134 2.196946 1.116124 2.135696 20 H 4.014294 3.495699 4.051911 3.536202 2.185789 21 H 4.792324 2.185788 3.536203 4.051908 3.495698 22 O 3.659646 4.163914 3.741352 2.377679 1.211951 23 O 5.291822 1.211951 2.377679 3.741352 4.163915 16 17 18 19 20 16 C 0.000000 17 C 1.331734 0.000000 18 H 3.798807 3.371811 0.000000 19 H 3.371813 3.798811 2.299135 0.000000 20 H 1.095082 2.131963 4.883185 4.250743 0.000000 21 H 2.131963 1.095082 4.250741 4.883190 2.512560 22 O 2.353585 3.560097 4.374935 2.611931 2.566042 23 O 3.560097 2.353585 2.611936 4.374943 4.477267 21 22 23 21 H 0.000000 22 O 4.477267 0.000000 23 O 2.566040 5.357624 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0760828 1.0699124 0.6836777 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.3393190251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= 0.000236 0.000000 0.000271 Rot= 1.000000 0.000000 -0.000068 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(RPM6) = -0.301305260455E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=9.73D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=3.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=6.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.02D-07 Max=3.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.36D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=5.93D-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 0.000123755 -0.000000049 -0.000021990 2 1 0.000033413 -0.000000005 -0.000022305 3 1 -0.000013618 -0.000000006 -0.000018478 4 6 -0.000057357 0.000011719 0.000148214 5 1 -0.000001419 0.000002881 0.000006193 6 6 0.000052043 -0.000006319 0.000512860 7 1 0.000026769 0.000011415 0.000060617 8 6 -0.000057270 -0.000011739 0.000148255 9 1 -0.000001402 -0.000002886 0.000006197 10 6 0.000052092 0.000006371 0.000512902 11 1 0.000026790 -0.000011417 0.000060622 12 6 -0.000068554 -0.000034898 -0.000108375 13 6 -0.000260365 -0.000012654 0.000095672 14 6 -0.000260364 0.000012667 0.000095695 15 6 -0.000068593 0.000034917 -0.000108347 16 6 0.000065186 0.000010257 -0.000294009 17 6 0.000065208 -0.000010263 -0.000294035 18 1 -0.000019457 0.000003954 0.000006834 19 1 -0.000019458 -0.000003951 0.000006832 20 1 0.000032232 -0.000006373 -0.000029255 21 1 0.000032239 0.000006376 -0.000029256 22 8 0.000159021 -0.000139983 -0.000367437 23 8 0.000159110 0.000139988 -0.000367406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512902 RMS 0.000139625 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000022( 1) 3 H 1 -0.000008( 2) 2 0.000076( 23) 4 C 1 0.000306( 3) 3 0.000017( 24) 2 0.000000( 44) 0 5 H 4 -0.000003( 4) 1 -0.000005( 25) 3 0.000010( 45) 0 6 C 4 -0.000109( 5) 1 -0.000601( 26) 3 -0.000034( 46) 0 7 H 6 -0.000036( 6) 4 -0.000011( 27) 1 0.000094( 47) 0 8 C 1 -0.000279( 7) 4 0.000575( 28) 6 -0.001332( 48) 0 9 H 8 -0.000003( 8) 1 -0.000005( 29) 4 -0.000010( 49) 0 10 C 8 -0.000109( 9) 1 -0.000601( 30) 4 0.001367( 50) 0 11 H 10 -0.000036( 10) 8 -0.000011( 31) 1 -0.000094( 51) 0 12 C 4 0.001395( 11) 1 0.000735( 32) 8 0.004003( 52) 0 13 C 12 -0.000686( 12) 4 0.000426( 33) 1 0.000994( 53) 0 14 C 13 -0.000096( 13) 12 -0.001928( 34) 4 -0.004785( 54) 0 15 C 14 0.000276( 14) 13 -0.000440( 35) 12 -0.004366( 55) 0 16 C 15 0.000132( 15) 14 0.000577( 36) 13 -0.002419( 56) 0 17 C 16 0.000004( 16) 15 0.000192( 37) 14 -0.000703( 57) 0 18 H 13 -0.000018( 17) 12 -0.000003( 38) 4 -0.000021( 58) 0 19 H 14 -0.000018( 18) 13 0.000012( 39) 12 -0.000018( 59) 0 20 H 16 -0.000014( 19) 15 -0.000004( 40) 14 0.000078( 60) 0 21 H 17 -0.000014( 20) 16 0.000003( 41) 15 0.000072( 61) 0 22 O 15 -0.000114( 21) 14 0.000138( 42) 13 0.000782( 62) 0 23 O 12 -0.000114( 22) 4 0.000784( 43) 1 -0.000506( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004784701 RMS 0.001121893 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 = 0.000000069 at pt 47 Maximum DWI gradient std dev = 0.025280788 at pt 73 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29946 NET REACTION COORDINATE UP TO THIS POINT = 5.06137 # 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 1.294402 -0.000109 2.165836 2 1 0 1.129199 -0.000167 3.250894 3 1 0 2.376602 -0.000094 1.999906 4 6 0 0.519671 -1.135411 1.420356 5 1 0 0.751026 -2.167773 1.697357 6 6 0 -0.920880 -0.673023 1.656645 7 1 0 -1.730863 -1.363464 1.780424 8 6 0 0.519657 1.135263 1.420476 9 1 0 0.751000 2.167599 1.697586 10 6 0 -0.920888 0.672833 1.656715 11 1 0 -1.730879 1.363252 1.780565 12 6 0 -0.075691 -1.480328 -1.027587 13 6 0 0.869943 -0.778783 -0.074114 14 6 0 0.869938 0.778798 -0.074031 15 6 0 -0.075695 1.480438 -1.027435 16 6 0 -1.102793 0.665929 -1.744034 17 6 0 -1.102791 -0.665747 -1.744103 18 1 0 1.900270 -1.147569 -0.296967 19 1 0 1.900263 1.147614 -0.296840 20 1 0 -1.854233 1.256648 -2.278420 21 1 0 -1.854229 -1.256414 -2.278550 22 8 0 -0.004674 2.676744 -1.208244 23 8 0 -0.004671 -2.676616 -1.208516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097562 0.000000 3 H 1.094847 1.766631 0.000000 4 C 1.563605 2.238565 2.252336 0.000000 5 H 2.283309 2.693513 2.726329 1.093630 0.000000 6 C 2.370562 2.682758 3.382905 1.531281 2.243035 7 H 3.340585 3.492967 4.333385 2.290537 2.610284 8 C 1.563605 2.238565 2.252336 2.270674 3.322686 9 H 2.283309 2.693513 2.726329 3.322686 4.335372 10 C 2.370562 2.682758 3.382905 2.323966 3.296360 11 H 3.340586 3.492968 4.333385 3.382018 4.316818 12 C 3.777056 4.684873 4.167799 2.542803 2.929395 13 C 2.409124 3.424783 2.679168 1.575854 2.254228 14 C 2.409122 3.424782 2.679165 2.453584 3.440092 15 C 3.777057 4.684876 4.167796 3.631640 4.627894 16 C 4.634354 5.511332 5.154305 3.986299 4.828010 17 C 4.634353 5.511331 5.154306 3.587028 4.187644 18 H 2.783728 3.807677 2.611364 2.203498 2.517719 19 H 2.783722 3.807671 2.611355 3.172854 4.036007 20 H 5.589701 6.407322 6.146824 5.003830 5.858399 21 H 5.589700 6.407320 6.146825 4.396811 4.840016 22 O 4.498617 5.323103 4.809174 4.660150 5.699380 23 O 4.498614 5.323099 4.809179 3.092122 3.045339 6 7 8 9 10 6 C 0.000000 7 H 1.071496 0.000000 8 C 2.323967 3.382018 0.000000 9 H 3.296360 4.316818 1.093630 0.000000 10 C 1.345856 2.194965 1.531281 2.243035 0.000000 11 H 2.194965 2.726717 2.290537 2.610284 1.071496 12 C 2.927659 3.261622 3.631635 4.627889 3.543436 13 C 2.492742 3.247362 2.453584 3.440093 2.882714 14 C 2.882716 3.846096 1.575854 2.254228 2.492743 15 C 3.543447 4.325671 2.542805 2.929394 2.927668 16 C 3.659304 4.115181 3.587024 4.187638 3.405618 17 C 3.405618 3.647406 3.986294 4.828003 3.659296 18 H 3.464200 4.188949 3.172858 4.036013 3.884543 19 H 3.884543 4.879100 2.203497 2.517719 3.464201 20 H 4.481017 4.832641 4.396808 4.840010 4.086229 21 H 4.086226 4.062258 5.003823 5.858390 4.481008 22 O 4.501995 5.313675 3.092128 3.045343 3.614290 23 O 3.614273 3.692948 4.660143 5.699375 4.501978 11 12 13 14 15 11 H 0.000000 12 C 4.325658 0.000000 13 C 3.846093 1.515090 0.000000 14 C 3.247363 2.628142 1.557581 0.000000 15 C 3.261631 2.960766 2.628143 1.515090 0.000000 16 C 3.647404 2.484885 2.960999 2.587144 1.493945 17 C 4.115170 1.493945 2.587145 2.960998 2.484885 18 H 4.879099 2.132828 1.116798 2.195945 3.368151 19 H 4.188951 3.368155 2.195944 1.116799 2.132827 20 H 4.062259 3.495545 4.052540 3.536775 2.185920 21 H 4.832627 2.185920 3.536776 4.052539 3.495545 22 O 3.692970 4.161601 3.740571 2.377726 1.211975 23 O 5.313655 1.211975 2.377727 3.740572 4.161602 16 17 18 19 20 16 C 0.000000 17 C 1.331676 0.000000 18 H 3.794886 3.368193 0.000000 19 H 3.368195 3.794889 2.295183 0.000000 20 H 1.095071 2.132080 4.878802 4.246739 0.000000 21 H 2.132080 1.095071 4.246738 4.878805 2.513062 22 O 2.352937 3.558827 4.368593 2.607237 2.565700 23 O 3.558828 2.352937 2.607241 4.368599 4.476175 21 22 23 21 H 0.000000 22 O 4.476174 0.000000 23 O 2.565699 5.353359 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0772805 1.0615462 0.6805106 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.9675417761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= 0.000231 0.000000 0.000273 Rot= 1.000000 0.000000 -0.000069 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(RPM6) = -0.301889345542E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.56D-05 Max=6.19D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.02D-07 Max=3.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.44D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=5.95D-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 0.000003075 -0.000000013 -0.000010162 2 1 0.000006076 -0.000000001 -0.000024011 3 1 -0.000021277 -0.000000002 -0.000000776 4 6 -0.000027922 0.000017192 0.000030639 5 1 -0.000002990 0.000003414 -0.000000732 6 6 0.000028232 -0.000006361 0.000080037 7 1 0.000023348 0.000011320 0.000006672 8 6 -0.000027881 -0.000017184 0.000030626 9 1 -0.000002984 -0.000003418 -0.000000737 10 6 0.000028257 0.000006414 0.000080040 11 1 0.000023359 -0.000011320 0.000006670 12 6 -0.000012960 -0.000049148 -0.000032004 13 6 -0.000054142 -0.000011624 0.000010575 14 6 -0.000054130 0.000011610 0.000010584 15 6 -0.000012981 0.000049117 -0.000031988 16 6 0.000012316 0.000010633 -0.000041814 17 6 0.000012319 -0.000010650 -0.000041822 18 1 -0.000004495 0.000000389 0.000001062 19 1 -0.000004495 -0.000000391 0.000001061 20 1 0.000017712 -0.000006571 0.000004915 21 1 0.000017717 0.000006574 0.000004918 22 8 0.000026898 -0.000083094 -0.000041861 23 8 0.000026949 0.000083115 -0.000041891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083115 RMS 0.000029078 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000024( 1) 3 H 1 -0.000020( 2) 2 0.000001( 23) 4 C 1 0.000014( 3) 3 -0.000007( 24) 2 0.000000( 44) 0 5 H 4 -0.000004( 4) 1 0.000004( 25) 3 0.000001( 45) 0 6 C 4 -0.000053( 5) 1 -0.000122( 26) 3 0.000009( 46) 0 7 H 6 -0.000026( 6) 4 -0.000009( 27) 1 0.000006( 47) 0 8 C 1 -0.000071( 7) 4 0.000046( 28) 6 -0.000194( 48) 0 9 H 8 -0.000004( 8) 1 0.000004( 29) 4 -0.000001( 49) 0 10 C 8 -0.000053( 9) 1 -0.000122( 30) 4 0.000185( 50) 0 11 H 10 -0.000026( 10) 8 -0.000009( 31) 1 -0.000006( 51) 0 12 C 4 0.000199( 11) 1 0.000092( 32) 8 0.000585( 52) 0 13 C 12 -0.000108( 12) 4 0.000021( 33) 1 0.000146( 53) 0 14 C 13 -0.000023( 13) 12 -0.000311( 34) 4 -0.000690( 54) 0 15 C 14 0.000000( 14) 13 -0.000143( 35) 12 -0.000640( 55) 0 16 C 15 -0.000013( 15) 14 -0.000021( 36) 13 -0.000350( 56) 0 17 C 16 0.000004( 16) 15 -0.000028( 37) 14 -0.000100( 57) 0 18 H 13 -0.000004( 17) 12 -0.000002( 38) 4 -0.000004( 58) 0 19 H 14 -0.000004( 18) 13 0.000004( 39) 12 -0.000003( 59) 0 20 H 16 -0.000018( 19) 15 -0.000009( 40) 14 0.000009( 60) 0 21 H 17 -0.000018( 20) 16 0.000009( 41) 15 0.000008( 61) 0 22 O 15 -0.000080( 21) 14 0.000002( 42) 13 0.000106( 62) 0 23 O 12 -0.000080( 22) 4 0.000095( 43) 1 -0.000081( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000689829 RMS 0.000165148 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 = 0.000000056 at pt 127 Maximum DWI gradient std dev = 0.087876303 at pt 210 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29951 NET REACTION COORDINATE UP TO THIS POINT = 5.36088 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000525 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 1.260049 -0.000102 2.178016 2 1 0 1.267704 -0.000103 3.290762 3 1 0 2.314755 -0.000102 1.872634 4 6 0 0.417070 -1.160563 1.670943 5 1 0 0.748493 -2.184128 1.718252 6 6 0 -0.900805 -0.711823 1.563028 7 1 0 -1.771395 -1.328819 1.416712 8 6 0 0.417059 1.160366 1.670964 9 1 0 0.748452 2.183939 1.718355 10 6 0 -0.900811 0.711611 1.563050 11 1 0 -1.771410 1.328600 1.416755 12 6 0 -0.046246 -1.464871 -1.052306 13 6 0 1.022047 -0.690821 -0.362864 14 6 0 1.022036 0.690870 -0.362765 15 6 0 -0.046256 1.464996 -1.052144 16 6 0 -1.145253 0.666919 -1.688518 17 6 0 -1.145247 -0.666727 -1.688595 18 1 0 1.943494 -1.250937 -0.176633 19 1 0 1.943493 1.250965 -0.176494 20 1 0 -1.933069 1.263989 -2.154190 21 1 0 -1.933057 -1.263751 -2.154336 22 8 0 -0.031675 2.676555 -1.128049 23 8 0 -0.031680 -2.676423 -1.128326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112772 0.000000 3 H 1.098028 1.762783 0.000000 4 C 1.521317 2.166577 2.233508 0.000000 5 H 2.289769 2.740864 2.692022 1.076924 0.000000 6 C 2.356702 2.862523 3.307904 1.396355 2.216294 7 H 3.396281 3.809681 4.320877 2.209598 2.678118 8 C 1.521322 2.166571 2.233519 2.320929 3.361209 9 H 2.289772 2.740826 2.692052 3.361213 4.368067 10 C 2.356700 2.862513 3.307906 2.292048 3.336105 11 H 3.396279 3.809667 4.320882 3.324152 4.333598 12 C 3.779806 4.768045 4.034247 2.779092 2.970679 13 C 2.643825 3.726449 2.673133 2.173253 2.576013 14 C 2.643797 3.726400 2.673120 2.815983 3.559645 15 C 3.779799 4.768002 4.034255 3.810963 4.650036 16 C 4.602226 5.573196 5.009829 4.131165 4.829164 17 C 4.602230 5.573214 5.009826 3.737807 4.182746 18 H 2.752464 3.747547 2.429386 2.398265 2.426821 19 H 2.752451 3.747496 2.429389 3.399774 4.100970 20 H 5.528285 6.441302 5.988092 5.102279 5.837473 21 H 5.528291 6.441333 5.988089 4.490713 4.799452 22 O 4.445572 5.327173 4.655570 4.770661 5.686505 23 O 4.445577 5.327235 4.655558 3.214828 2.992329 6 7 8 9 10 6 C 0.000000 7 H 1.077042 0.000000 8 C 2.292053 3.324156 0.000000 9 H 3.336107 4.333599 1.076926 0.000000 10 C 1.423434 2.223215 1.396355 2.216289 0.000000 11 H 2.223213 2.657419 2.209597 2.678109 1.077042 12 C 2.852599 3.015079 3.810868 4.649937 3.508197 13 C 2.721554 3.373018 2.815912 3.559574 3.061592 14 C 3.061624 3.879297 2.173126 2.575881 2.721495 15 C 3.508265 4.108134 2.778989 2.970540 2.852560 16 C 3.540231 3.743992 3.737704 4.182613 3.261050 17 C 3.261110 3.236257 4.131066 4.829047 3.540164 18 H 3.377440 4.042922 3.399706 4.100912 3.868871 19 H 3.868915 4.795205 2.398189 2.426730 3.377423 20 H 4.334410 4.415896 4.490617 4.799319 3.897249 21 H 3.897302 3.575297 5.102186 5.837361 4.334345 22 O 4.413433 5.054251 3.214758 2.992204 3.443606 23 O 3.443605 3.364500 4.770570 5.686415 4.413351 11 12 13 14 15 11 H 0.000000 12 C 4.108033 0.000000 13 C 3.879240 1.488534 0.000000 14 C 3.372941 2.502781 1.381691 0.000000 15 C 3.015000 2.929867 2.502783 1.488544 0.000000 16 C 3.236142 2.481353 2.880626 2.540736 1.499898 17 C 3.743877 1.499900 2.540729 2.880627 2.481349 18 H 4.795145 2.184408 1.094294 2.157393 3.478781 19 H 4.042892 3.478775 2.157389 1.094297 2.184416 20 H 3.575186 3.495844 3.970244 3.502901 2.194304 21 H 4.415780 2.194305 3.502893 3.970245 3.495841 22 O 3.364475 4.142144 3.610409 2.374639 1.214022 23 O 5.054138 1.214023 2.374635 3.610411 4.142146 16 17 18 19 20 16 C 0.000000 17 C 1.333646 0.000000 18 H 3.937554 3.488216 0.000000 19 H 3.488220 3.937551 2.501902 0.000000 20 H 1.092701 2.136611 5.026264 4.351917 0.000000 21 H 2.136611 1.092702 4.351910 5.026261 2.527741 22 O 2.364914 3.568163 4.497964 2.615158 2.581396 23 O 3.568164 2.364912 2.615157 4.497963 4.493832 21 22 23 21 H 0.000000 22 O 4.493832 0.000000 23 O 2.581389 5.352978 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0614196 1.0436065 0.6813225 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.6795261505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000728 0.000000 -0.002909 Rot= 1.000000 0.000000 0.000675 0.000000 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466655223219E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.30D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.49D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.38D-06 Max=3.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.05D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.66D-07 Max=3.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=6.25D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.64D-08 Max=2.12D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.55D-09 Max=4.61D-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 -0.000700574 -0.000000116 -0.000096099 2 1 0.000349702 -0.000000559 -0.000016800 3 1 -0.000228538 0.000000353 -0.000356193 4 6 -0.003733240 -0.001692074 0.009475173 5 1 -0.000005526 0.000053612 0.000159517 6 6 0.001317174 -0.002641646 0.000204632 7 1 0.000043035 0.000092662 -0.000288684 8 6 -0.003729049 0.001693418 0.009477382 9 1 -0.000005307 -0.000053049 0.000160517 10 6 0.001311398 0.002640032 0.000204785 11 1 0.000042863 -0.000092562 -0.000288261 12 6 -0.000337826 -0.000088093 -0.000810595 13 6 0.003808045 0.002014228 -0.009408630 14 6 0.003807837 -0.002013879 -0.009410758 15 6 -0.000337135 0.000087768 -0.000812292 16 6 -0.000480816 0.000014895 -0.000056524 17 6 -0.000481268 -0.000014862 -0.000056691 18 1 -0.000389033 0.000010486 0.000481942 19 1 -0.000388947 -0.000010423 0.000481340 20 1 -0.000059128 -0.000004355 0.000007285 21 1 -0.000059174 0.000004397 0.000007256 22 8 0.000127697 -0.000303232 0.000471038 23 8 0.000127811 0.000303000 0.000470660 ------------------------------------------------------------------- Cartesian Forces: Max 0.009477382 RMS 0.002551975 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000017( 1) 3 H 1 -0.000123( 2) 2 -0.000750( 23) 4 C 1 0.004713( 3) 3 -0.000852( 24) 2 0.000001( 44) 0 5 H 4 -0.000043( 4) 1 -0.000169( 25) 3 0.000240( 45) 0 6 C 4 -0.002098( 5) 1 0.005133( 26) 3 0.000971( 46) 0 7 H 6 -0.000051( 6) 4 0.000093( 27) 1 -0.000494( 47) 0 8 C 1 0.001178( 7) 4 0.019200( 28) 6 -0.001982( 48) 0 9 H 8 -0.000042( 8) 1 -0.000170( 29) 4 -0.000241( 49) 0 10 C 8 -0.002092( 9) 1 0.005133( 30) 4 0.001013( 50) 0 11 H 10 -0.000051( 10) 8 0.000093( 31) 1 0.000493( 51) 0 12 C 4 0.017332( 11) 1 0.032886( 32) 8 0.026207( 52) 0 13 C 12 -0.004859( 12) 4 0.065359( 33) 1 0.018491( 53) 0 14 C 13 -0.002240( 13) 12 -0.008053( 34) 4 -0.019399( 54) 0 15 C 14 0.001018( 14) 13 0.001037( 35) 12 0.002034( 55) 0 16 C 15 0.000833( 15) 14 0.002617( 36) 13 0.001858( 56) 0 17 C 16 0.000010( 16) 15 0.001302( 37) 14 0.000488( 57) 0 18 H 13 -0.000270( 17) 12 0.000159( 38) 4 -0.001038( 58) 0 19 H 14 -0.000270( 18) 13 0.000300( 39) 12 -0.000961( 59) 0 20 H 16 0.000037( 19) 15 0.000061( 40) 14 -0.000068( 60) 0 21 H 17 0.000037( 20) 16 -0.000061( 41) 15 -0.000063( 61) 0 22 O 15 -0.000331( 21) 14 -0.000799( 42) 13 -0.000610( 62) 0 23 O 12 -0.000331( 22) 4 -0.001070( 43) 1 -0.000114( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.065359495 RMS 0.011010632 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 = 0.000017032 at pt 1 Maximum DWI gradient std dev = 0.025284364 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29936 NET REACTION COORDINATE UP TO THIS POINT = 0.29936 # 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 1.258498 -0.000103 2.177966 2 1 0 1.276885 -0.000112 3.291534 3 1 0 2.309944 -0.000098 1.863534 4 6 0 0.408681 -1.163661 1.690968 5 1 0 0.748763 -2.184440 1.723058 6 6 0 -0.897593 -0.717321 1.563590 7 1 0 -1.771347 -1.327326 1.409431 8 6 0 0.408671 1.163465 1.690995 9 1 0 0.748723 2.184252 1.723175 10 6 0 -0.897603 0.717108 1.563614 11 1 0 -1.771366 1.327107 1.409483 12 6 0 -0.046817 -1.464935 -1.054242 13 6 0 1.029864 -0.685292 -0.382816 14 6 0 1.029854 0.685343 -0.382722 15 6 0 -0.046826 1.465059 -1.054083 16 6 0 -1.146390 0.666936 -1.688686 17 6 0 -1.146384 -0.666745 -1.688763 18 1 0 1.938840 -1.253953 -0.164590 19 1 0 1.938839 1.253980 -0.164459 20 1 0 -1.934738 1.263826 -2.153796 21 1 0 -1.934726 -1.263588 -2.153941 22 8 0 -0.031551 2.676251 -1.127293 23 8 0 -0.031556 -2.676120 -1.127570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113720 0.000000 3 H 1.097455 1.762497 0.000000 4 C 1.520929 2.160888 2.235723 0.000000 5 H 2.288690 2.740496 2.688563 1.076417 0.000000 6 C 2.353846 2.868542 3.300405 1.386290 2.210963 7 H 3.395899 3.820409 4.315632 2.204217 2.680291 8 C 1.520932 2.160887 2.235729 2.327126 3.365287 9 H 2.288692 2.740465 2.688586 3.365292 4.368692 10 C 2.353846 2.868538 3.300408 2.293446 3.339899 11 H 3.395898 3.820400 4.315637 3.322012 4.333629 12 C 3.781104 4.773223 4.026597 2.799004 2.977252 13 C 2.660707 3.745843 2.674731 2.217045 2.600225 14 C 2.660683 3.745801 2.674720 2.846904 3.570571 15 C 3.781099 4.773188 4.026604 3.827919 4.654494 16 C 4.602111 5.578513 5.000945 4.146251 4.833420 17 C 4.602115 5.578529 5.000943 3.753363 4.187541 18 H 2.742731 3.735651 2.413122 2.406789 2.417706 19 H 2.742725 3.735614 2.413128 3.410129 4.098992 20 H 5.527968 6.446989 5.979445 5.115322 5.841379 21 H 5.527974 6.447016 5.979443 4.503873 4.804186 22 O 4.444303 5.329255 4.646557 4.783443 5.688559 23 O 4.444308 5.329308 4.646550 3.228854 2.996119 6 7 8 9 10 6 C 0.000000 7 H 1.076716 0.000000 8 C 2.293450 3.322017 0.000000 9 H 3.339903 4.333632 1.076419 0.000000 10 C 1.434429 2.228657 1.386295 2.210963 0.000000 11 H 2.228657 2.654432 2.204221 2.680289 1.076715 12 C 2.852331 3.010420 3.827829 4.654406 3.512594 13 C 2.739455 3.386908 2.846836 3.570507 3.077409 14 C 3.077442 3.887078 2.216928 2.600109 2.739402 15 C 3.512663 4.103693 2.798909 2.977129 2.852296 16 C 3.543355 3.737109 3.753265 4.187421 3.262188 17 C 3.262246 3.228893 4.146158 4.833315 3.543289 18 H 3.364511 4.030932 3.410061 4.098937 3.862276 19 H 3.862322 4.785995 2.406723 2.417632 3.364502 20 H 4.338152 4.408781 4.503782 4.804065 3.897908 21 H 3.897960 3.567686 5.115235 5.841278 4.338087 22 O 4.416697 5.048811 3.228787 2.996007 3.439371 23 O 3.439369 3.358943 4.783359 5.688480 4.416617 11 12 13 14 15 11 H 0.000000 12 C 4.103596 0.000000 13 C 3.887026 1.489260 0.000000 14 C 3.386841 2.496768 1.370635 0.000000 15 C 3.010353 2.929994 2.496772 1.489269 0.000000 16 C 3.228788 2.481220 2.875743 2.538093 1.499588 17 C 3.737000 1.499590 2.538089 2.875742 2.481217 18 H 4.785937 2.186053 1.094183 2.152836 3.482397 19 H 4.030913 3.482390 2.152833 1.094185 2.186058 20 H 3.567583 3.495625 3.965386 3.501449 2.194100 21 H 4.408671 2.194101 3.501443 3.965386 3.495622 22 O 3.358925 4.141858 3.602890 2.375854 1.213498 23 O 5.048703 1.213499 2.375851 3.602891 4.141859 16 17 18 19 20 16 C 0.000000 17 C 1.333681 0.000000 18 H 3.940980 3.490920 0.000000 19 H 3.490921 3.940975 2.507932 0.000000 20 H 1.092747 2.136554 5.029985 4.354556 0.000000 21 H 2.136553 1.092747 4.354552 5.029980 2.527414 22 O 2.365454 3.568434 4.500637 2.613875 2.582784 23 O 3.568435 2.365453 2.613877 4.500636 4.494264 21 22 23 21 H 0.000000 22 O 4.494264 0.000000 23 O 2.582778 5.352371 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0600635 1.0391093 0.6797017 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.3702884783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000075 0.000000 0.000118 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(RPM6) = 0.442277754486E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.34D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.76D-05 Max=9.26D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.83D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.65D-07 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.35D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.38D-08 Max=6.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-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 -0.001271087 -0.000000058 0.000408916 2 1 0.000652069 -0.000000169 0.000026049 3 1 -0.000374146 0.000000090 -0.000616358 4 6 -0.005512683 -0.002502095 0.014882024 5 1 -0.000017062 -0.000006559 0.000425684 6 6 0.001632082 -0.003442521 0.000452341 7 1 0.000022438 0.000110731 -0.000450302 8 6 -0.005514229 0.002501372 0.014886005 9 1 -0.000017013 0.000006574 0.000425681 10 6 0.001632102 0.003442818 0.000453588 11 1 0.000022365 -0.000110718 -0.000450144 12 6 -0.000322558 -0.000013358 -0.001714248 13 6 0.006047572 0.002852045 -0.014861697 14 6 0.006048350 -0.002850951 -0.014864998 15 6 -0.000321890 0.000013215 -0.001714825 16 6 -0.000932377 0.000026311 -0.000115435 17 6 -0.000932526 -0.000026455 -0.000115149 18 1 -0.000416880 -0.000066786 0.000606350 19 1 -0.000416831 0.000066756 0.000606353 20 1 -0.000113310 -0.000010976 0.000025275 21 1 -0.000113331 0.000010966 0.000025302 22 8 0.000109428 -0.000336275 0.000839847 23 8 0.000109517 0.000336043 0.000839741 ------------------------------------------------------------------- Cartesian Forces: Max 0.014886005 RMS 0.003976809 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000026( 1) 3 H 1 -0.000192( 2) 2 -0.001449( 23) 4 C 1 0.007020( 3) 3 -0.001550( 24) 2 0.000000( 44) 0 5 H 4 0.000027( 4) 1 -0.000358( 25) 3 0.000663( 45) 0 6 C 4 -0.002633( 5) 1 0.006698( 26) 3 0.001537( 46) 0 7 H 6 -0.000025( 6) 4 0.000143( 27) 1 -0.000759( 47) 0 8 C 1 0.001259( 7) 4 0.027804( 28) 6 -0.003130( 48) 0 9 H 8 0.000027( 8) 1 -0.000358( 29) 4 -0.000663( 49) 0 10 C 8 -0.002633( 9) 1 0.006697( 30) 4 0.001597( 50) 0 11 H 10 -0.000024( 10) 8 0.000143( 31) 1 0.000758( 51) 0 12 C 4 0.028308( 11) 1 0.053652( 32) 8 0.042908( 52) 0 13 C 12 -0.007846( 12) 4 0.106666( 33) 1 0.030013( 53) 0 14 C 13 -0.003109( 13) 12 -0.013298( 34) 4 -0.031858( 54) 0 15 C 14 0.001978( 14) 13 0.001944( 35) 12 0.003349( 55) 0 16 C 15 0.001609( 15) 14 0.005046( 36) 13 0.003646( 56) 0 17 C 16 0.000015( 16) 15 0.002509( 37) 14 0.000956( 57) 0 18 H 13 -0.000238( 17) 12 0.000127( 38) 4 -0.001310( 58) 0 19 H 14 -0.000238( 18) 13 0.000445( 39) 12 -0.001189( 59) 0 20 H 16 0.000065( 19) 15 0.000116( 40) 14 -0.000148( 60) 0 21 H 17 0.000065( 20) 16 -0.000114( 41) 15 -0.000137( 61) 0 22 O 15 -0.000388( 21) 14 -0.001204( 42) 13 -0.001232( 62) 0 23 O 12 -0.000388( 22) 4 -0.001891( 43) 1 0.000071( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.106666259 RMS 0.017857206 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 = 0.000017456 at pt 67 Maximum DWI gradient std dev = 0.019962473 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 0.59863 # 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 1.256677 -0.000103 2.178921 2 1 0 1.288280 -0.000114 3.292908 3 1 0 2.304241 -0.000096 1.853085 4 6 0 0.401088 -1.166826 1.711241 5 1 0 0.748284 -2.185069 1.731461 6 6 0 -0.895375 -0.721862 1.564331 7 1 0 -1.771450 -1.325938 1.402201 8 6 0 0.401076 1.166628 1.711272 9 1 0 0.748244 2.184881 1.731577 10 6 0 -0.895385 0.721649 1.564357 11 1 0 -1.771470 1.325719 1.402255 12 6 0 -0.047143 -1.464925 -1.056954 13 6 0 1.038117 -0.681021 -0.403146 14 6 0 1.038108 0.681074 -0.403056 15 6 0 -0.047151 1.465050 -1.056796 16 6 0 -1.147787 0.666963 -1.688868 17 6 0 -1.147781 -0.666771 -1.688945 18 1 0 1.935024 -1.256605 -0.155709 19 1 0 1.935024 1.256631 -0.155578 20 1 0 -1.936811 1.263653 -2.153187 21 1 0 -1.936800 -1.263415 -2.153332 22 8 0 -0.031506 2.675980 -1.126380 23 8 0 -0.031512 -2.675849 -1.126657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114435 0.000000 3 H 1.097069 1.762177 0.000000 4 C 1.520526 2.156385 2.236821 0.000000 5 H 2.287523 2.739296 2.685126 1.075999 0.000000 6 C 2.351592 2.877021 3.292699 1.378547 2.206926 7 H 3.395687 3.833345 4.309572 2.200170 2.682458 8 C 1.520529 2.156384 2.236827 2.333454 3.369694 9 H 2.287526 2.739270 2.685147 3.369698 4.369950 10 C 2.351592 2.877017 3.292702 2.295377 3.343439 11 H 3.395686 3.833337 4.309577 3.320882 4.333955 12 C 3.783720 4.780202 4.017842 2.820049 2.987736 13 C 2.679270 3.766567 2.675314 2.261071 2.627300 14 C 2.679249 3.766531 2.675305 2.879370 3.585378 15 C 3.783715 4.780168 4.017848 3.845740 4.661594 16 C 4.602849 5.585473 4.990681 4.162035 4.840229 17 C 4.602853 5.585489 4.990680 3.769656 4.195171 18 H 2.736686 3.726930 2.397997 2.417958 2.414914 19 H 2.736681 3.726895 2.398001 3.422150 4.100557 20 H 5.528345 6.454322 5.969405 5.129015 5.847555 21 H 5.528351 6.454348 5.969403 4.517740 4.811521 22 O 4.443630 5.332300 4.636196 4.796497 5.692550 23 O 4.443636 5.332351 4.636190 3.243140 3.002963 6 7 8 9 10 6 C 0.000000 7 H 1.076430 0.000000 8 C 2.295380 3.320886 0.000000 9 H 3.343442 4.333958 1.076000 0.000000 10 C 1.443511 2.233024 1.378551 2.206926 0.000000 11 H 2.233024 2.651657 2.200172 2.682456 1.076430 12 C 2.853554 3.006659 3.845654 4.661505 3.517370 13 C 2.758808 3.401303 2.879304 3.585311 3.094669 14 C 3.094704 3.896237 2.260964 2.627187 2.758759 15 C 3.517438 4.099937 2.819958 2.987613 2.853522 16 C 3.546244 3.730324 3.769562 4.195051 3.263460 17 C 3.263517 3.221591 4.161945 4.840124 3.546179 18 H 3.354944 4.021175 3.422086 4.100502 3.857892 19 H 3.857937 4.778524 2.417897 2.414839 3.354936 20 H 4.341289 4.401603 4.517651 4.811400 3.898521 21 H 3.898572 3.559925 5.128932 5.847454 4.341225 22 O 4.419448 5.043458 3.243076 3.002850 3.435951 23 O 3.435948 3.353323 4.796416 5.692470 4.419370 11 12 13 14 15 11 H 0.000000 12 C 4.099842 0.000000 13 C 3.896184 1.489886 0.000000 14 C 3.401241 2.492121 1.362095 0.000000 15 C 3.006596 2.929975 2.492125 1.489893 0.000000 16 C 3.221487 2.481064 2.871989 2.536070 1.499286 17 C 3.730217 1.499289 2.536066 2.871987 2.481061 18 H 4.778467 2.187379 1.094059 2.149474 3.485453 19 H 4.021158 3.485446 2.149472 1.094061 2.187384 20 H 3.559825 3.495384 3.961640 3.500357 2.193957 21 H 4.401494 2.193958 3.500352 3.961638 3.495380 22 O 3.353308 4.141517 3.596751 2.376326 1.213028 23 O 5.043352 1.213029 2.376323 3.596751 4.141518 16 17 18 19 20 16 C 0.000000 17 C 1.333734 0.000000 18 H 3.943909 3.493194 0.000000 19 H 3.493195 3.943904 2.513236 0.000000 20 H 1.092790 2.136499 5.033162 4.356787 0.000000 21 H 2.136498 1.092790 4.356784 5.033157 2.527068 22 O 2.366141 3.568828 4.502740 2.612326 2.584412 23 O 3.568829 2.366140 2.612328 4.502739 4.494842 21 22 23 21 H 0.000000 22 O 4.494842 0.000000 23 O 2.584406 5.351829 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0584176 1.0340380 0.6779145 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.0029087414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000072 0.000000 0.000125 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(RPM6) = 0.410753876740E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=4.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=8.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.64D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.57D-07 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.92D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=4.44D-08 Max=5.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.66D-09 Max=1.02D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=1.13D-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 -0.001664997 -0.000000075 0.001390176 2 1 0.000901002 -0.000000177 0.000078307 3 1 -0.000487616 0.000000111 -0.000790528 4 6 -0.005826414 -0.002745782 0.017163945 5 1 -0.000073173 -0.000050006 0.000762852 6 6 0.001218403 -0.003213986 0.000696642 7 1 0.000007087 0.000106449 -0.000505521 8 6 -0.005827806 0.002745082 0.017168471 9 1 -0.000073144 0.000049929 0.000762759 10 6 0.001218024 0.003214149 0.000697968 11 1 0.000007040 -0.000106431 -0.000505392 12 6 -0.000113578 0.000059963 -0.002683834 13 6 0.007225925 0.002517557 -0.017252688 14 6 0.007226978 -0.002516190 -0.017256238 15 6 -0.000112788 -0.000060037 -0.002684272 16 6 -0.001305762 0.000031375 -0.000155759 17 6 -0.001305947 -0.000031535 -0.000155499 18 1 -0.000343865 -0.000085957 0.000442000 19 1 -0.000343886 0.000085886 0.000442002 20 1 -0.000163279 -0.000013163 0.000052090 21 1 -0.000163307 0.000013150 0.000052121 22 8 0.000000491 -0.000308387 0.001140247 23 8 0.000000611 0.000308074 0.001140148 ------------------------------------------------------------------- Cartesian Forces: Max 0.017256238 RMS 0.004566705 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000078( 1) 3 H 1 -0.000254( 2) 2 -0.002048( 23) 4 C 1 0.007759( 3) 3 -0.002092( 24) 2 0.000000( 44) 0 5 H 4 0.000073( 4) 1 -0.000546( 25) 3 0.001227( 45) 0 6 C 4 -0.002167( 5) 1 0.006316( 26) 3 0.001743( 46) 0 7 H 6 -0.000003( 6) 4 0.000152( 27) 1 -0.000846( 47) 0 8 C 1 0.000771( 7) 4 0.029642( 28) 6 -0.003759( 48) 0 9 H 8 0.000073( 8) 1 -0.000546( 29) 4 -0.001227( 49) 0 10 C 8 -0.002167( 9) 1 0.006316( 30) 4 0.002020( 50) 0 11 H 10 -0.000003( 10) 8 0.000152( 31) 1 0.000846( 51) 0 12 C 4 0.034331( 11) 1 0.065080( 32) 8 0.052012( 52) 0 13 C 12 -0.009379( 12) 4 0.129179( 33) 1 0.036039( 53) 0 14 C 13 -0.002800( 13) 12 -0.016416( 34) 4 -0.038864( 54) 0 15 C 14 0.002818( 14) 13 0.002542( 35) 12 0.004091( 55) 0 16 C 15 0.002240( 15) 14 0.007014( 36) 13 0.005291( 56) 0 17 C 16 0.000018( 16) 15 0.003486( 37) 14 0.001385( 57) 0 18 H 13 -0.000189( 17) 12 -0.000001( 38) 4 -0.001004( 58) 0 19 H 14 -0.000189( 18) 13 0.000432( 39) 12 -0.000878( 59) 0 20 H 16 0.000088( 19) 15 0.000154( 40) 14 -0.000239( 60) 0 21 H 17 0.000088( 20) 16 -0.000151( 41) 15 -0.000221( 61) 0 22 O 15 -0.000380( 21) 14 -0.001353( 42) 13 -0.001840( 62) 0 23 O 12 -0.000380( 22) 4 -0.002528( 43) 1 0.000433( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.129178888 RMS 0.021523809 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 = 0.000012252 at pt 45 Maximum DWI gradient std dev = 0.011682852 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 0.89790 # 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 1.254614 -0.000103 2.181064 2 1 0 1.301852 -0.000117 3.294968 3 1 0 2.297617 -0.000095 1.841482 4 6 0 0.394205 -1.169847 1.731539 5 1 0 0.746855 -2.185960 1.743897 6 6 0 -0.894033 -0.725456 1.565290 7 1 0 -1.771626 -1.324713 1.395179 8 6 0 0.394191 1.169649 1.731576 9 1 0 0.746815 2.185771 1.744012 10 6 0 -0.894043 0.725244 1.565318 11 1 0 -1.771646 1.324494 1.395234 12 6 0 -0.047127 -1.464836 -1.060564 13 6 0 1.046727 -0.677861 -0.423647 14 6 0 1.046720 0.677915 -0.423562 15 6 0 -0.047134 1.464960 -1.060406 16 6 0 -1.149463 0.666995 -1.689077 17 6 0 -1.149457 -0.666804 -1.689153 18 1 0 1.932484 -1.258856 -0.150792 19 1 0 1.932483 1.258882 -0.150660 20 1 0 -1.939398 1.263494 -2.152178 21 1 0 -1.939387 -1.263257 -2.152323 22 8 0 -0.031584 2.675752 -1.125302 23 8 0 -0.031589 -2.675621 -1.125579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114905 0.000000 3 H 1.096891 1.761865 0.000000 4 C 1.520092 2.153231 2.236825 0.000000 5 H 2.286243 2.737107 2.681864 1.075640 0.000000 6 C 2.349893 2.887874 3.284670 1.372836 2.203970 7 H 3.395634 3.848379 4.302619 2.197258 2.684417 8 C 1.520094 2.153229 2.236830 2.339496 3.374113 9 H 2.286246 2.737085 2.681883 3.374117 4.371732 10 C 2.349894 2.887870 3.284673 2.297517 3.346573 11 H 3.395634 3.848372 4.302623 3.320504 4.334478 12 C 3.787892 4.789134 4.008137 2.842117 3.002570 13 C 2.699462 3.788473 2.674865 2.304922 2.657543 14 C 2.699445 3.788441 2.674858 2.912810 3.604106 15 C 3.787887 4.789102 4.008141 3.864188 4.671590 16 C 4.604628 5.594166 4.979178 4.178219 4.849813 17 C 4.604631 5.594180 4.979177 3.786434 4.205909 18 H 2.735237 3.722282 2.384734 2.432570 2.419728 19 H 2.735231 3.722248 2.384738 3.436233 4.106337 20 H 5.529500 6.463266 5.958042 5.142967 5.856116 21 H 5.529506 6.463291 5.958041 4.531970 4.821598 22 O 4.443710 5.336395 4.624623 4.809518 5.698641 23 O 4.443715 5.336443 4.624618 3.257573 3.013243 6 7 8 9 10 6 C 0.000000 7 H 1.076204 0.000000 8 C 2.297519 3.320506 0.000000 9 H 3.346576 4.334481 1.075641 0.000000 10 C 1.450701 2.236386 1.372838 2.203971 0.000000 11 H 2.236386 2.649207 2.197260 2.684416 1.076204 12 C 2.856403 3.004031 3.864106 4.671501 3.522637 13 C 2.779332 3.416088 2.912745 3.604037 3.113082 14 C 3.113118 3.906585 2.304824 2.657432 2.779288 15 C 3.522704 4.097078 2.842031 3.002446 2.856372 16 C 3.548954 3.723791 3.786344 4.205788 3.264923 17 C 3.264978 3.214505 4.178133 4.849707 3.548890 18 H 3.349425 4.014323 3.436174 4.106281 3.856286 19 H 3.856330 4.773364 2.432513 2.419652 3.349418 20 H 4.343763 4.394395 4.531885 4.821475 3.899007 21 H 3.899056 3.551998 5.142887 5.856014 4.343700 22 O 4.421688 5.038282 3.257512 3.013129 3.433329 23 O 3.433326 3.347671 4.809441 5.698561 4.421610 11 12 13 14 15 11 H 0.000000 12 C 4.096983 0.000000 13 C 3.906531 1.490473 0.000000 14 C 3.416031 2.488706 1.355776 0.000000 15 C 3.003971 2.929796 2.488710 1.490479 0.000000 16 C 3.214404 2.480902 2.869355 2.534732 1.499035 17 C 3.723685 1.499037 2.534729 2.869352 2.480899 18 H 4.773308 2.188372 1.093879 2.147106 3.487902 19 H 4.014308 3.487896 2.147105 1.093880 2.188376 20 H 3.551900 3.495153 3.958992 3.499702 2.193904 21 H 4.394286 2.193905 3.499698 3.958989 3.495150 22 O 3.347658 4.141123 3.591907 2.376242 1.212629 23 O 5.038176 1.212629 2.376241 3.591906 4.141124 16 17 18 19 20 16 C 0.000000 17 C 1.333798 0.000000 18 H 3.946343 3.495060 0.000000 19 H 3.495061 3.946338 2.517738 0.000000 20 H 1.092827 2.136457 5.035798 4.358619 0.000000 21 H 2.136457 1.092827 4.358616 5.035793 2.526751 22 O 2.366981 3.569348 4.504261 2.610557 2.586252 23 O 3.569349 2.366980 2.610559 4.504260 4.495584 21 22 23 21 H 0.000000 22 O 4.495584 0.000000 23 O 2.586246 5.351373 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0565401 1.0284163 0.6759733 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.5813616888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000067 0.000000 0.000134 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376841901969E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.95D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.76D-07 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.72D-07 Max=2.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=3.65D-08 Max=5.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.16D-09 Max=1.06D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.56D-09 Max=1.23D-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 -0.001866674 -0.000000097 0.002472347 2 1 0.001063188 -0.000000183 0.000121421 3 1 -0.000567895 0.000000120 -0.000870616 4 6 -0.005507009 -0.002541247 0.017462062 5 1 -0.000142890 -0.000078738 0.001065151 6 6 0.000665939 -0.002567027 0.000924585 7 1 0.000001796 0.000092197 -0.000497107 8 6 -0.005508351 0.002540522 0.017466488 9 1 -0.000142873 0.000078650 0.001065077 10 6 0.000665512 0.002567134 0.000925950 11 1 0.000001752 -0.000092181 -0.000496991 12 6 0.000211462 0.000130216 -0.003528307 13 6 0.007604736 0.001887998 -0.017699086 14 6 0.007605841 -0.001886558 -0.017702391 15 6 0.000212292 -0.000130200 -0.003528722 16 6 -0.001565336 0.000033957 -0.000188127 17 6 -0.001565563 -0.000034123 -0.000187894 18 1 -0.000212372 -0.000083722 0.000161178 19 1 -0.000212379 0.000083675 0.000161162 20 1 -0.000206660 -0.000011067 0.000090646 21 1 -0.000206696 0.000011052 0.000090676 22 8 -0.000163980 -0.000260659 0.001346305 23 8 -0.000163839 0.000260282 0.001346192 ------------------------------------------------------------------- Cartesian Forces: Max 0.017702391 RMS 0.004658676 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000121( 1) 3 H 1 -0.000309( 2) 2 -0.002442( 23) 4 C 1 0.007562( 3) 3 -0.002413( 24) 2 0.000000( 44) 0 5 H 4 0.000098( 4) 1 -0.000687( 25) 3 0.001746( 45) 0 6 C 4 -0.001452( 5) 1 0.005022( 26) 3 0.001680( 46) 0 7 H 6 0.000009( 6) 4 0.000135( 27) 1 -0.000829( 47) 0 8 C 1 0.000034( 7) 4 0.027637( 28) 6 -0.004012( 48) 0 9 H 8 0.000098( 8) 1 -0.000687( 29) 4 -0.001745( 49) 0 10 C 8 -0.001452( 9) 1 0.005021( 30) 4 0.002336( 50) 0 11 H 10 0.000009( 10) 8 0.000135( 31) 1 0.000829( 51) 0 12 C 4 0.036867( 11) 1 0.069942( 32) 8 0.055722( 52) 0 13 C 12 -0.009970( 12) 4 0.138415( 33) 1 0.038166( 53) 0 14 C 13 -0.002195( 13) 12 -0.018066( 34) 4 -0.041973( 54) 0 15 C 14 0.003421( 14) 13 0.002776( 35) 12 0.004397( 55) 0 16 C 15 0.002679( 15) 14 0.008369( 36) 13 0.006601( 56) 0 17 C 16 0.000023( 16) 15 0.004156( 37) 14 0.001723( 57) 0 18 H 13 -0.000117( 17) 12 -0.000157( 38) 4 -0.000455( 58) 0 19 H 14 -0.000117( 18) 13 0.000340( 39) 12 -0.000345( 59) 0 20 H 16 0.000104( 19) 15 0.000171( 40) 14 -0.000342( 60) 0 21 H 17 0.000104( 20) 16 -0.000168( 41) 15 -0.000317( 61) 0 22 O 15 -0.000348( 21) 14 -0.001281( 42) 13 -0.002352( 62) 0 23 O 12 -0.000348( 22) 4 -0.002933( 43) 1 0.000883( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.138414880 RMS 0.022984284 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 = 0.000007336 at pt 34 Maximum DWI gradient std dev = 0.008357937 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 1.19718 # 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 1.252375 -0.000103 2.184446 2 1 0 1.317216 -0.000119 3.297688 3 1 0 2.290131 -0.000093 1.829150 4 6 0 0.387873 -1.172541 1.751649 5 1 0 0.744412 -2.187016 1.760138 6 6 0 -0.893367 -0.728219 1.566504 7 1 0 -1.771780 -1.323664 1.388487 8 6 0 0.387857 1.172341 1.751691 9 1 0 0.744372 2.186825 1.760251 10 6 0 -0.893378 0.728006 1.566533 11 1 0 -1.771801 1.323446 1.388544 12 6 0 -0.046707 -1.464666 -1.065079 13 6 0 1.055562 -0.675551 -0.444140 14 6 0 1.055556 0.675607 -0.444058 15 6 0 -0.046713 1.464790 -1.064921 16 6 0 -1.151385 0.667031 -1.689323 17 6 0 -1.151380 -0.666840 -1.689398 18 1 0 1.931449 -1.260724 -0.150007 19 1 0 1.931448 1.260749 -0.149876 20 1 0 -1.942561 1.263383 -2.150563 21 1 0 -1.942551 -1.263146 -2.150708 22 8 0 -0.031814 2.675555 -1.124073 23 8 0 -0.031819 -2.675425 -1.124350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115128 0.000000 3 H 1.096892 1.761581 0.000000 4 C 1.519634 2.151392 2.235895 0.000000 5 H 2.284875 2.733987 2.678926 1.075338 0.000000 6 C 2.348662 2.900656 3.276249 1.368677 2.201795 7 H 3.395715 3.865064 4.294781 2.195182 2.686023 8 C 1.519636 2.151390 2.235900 2.344882 3.378237 9 H 2.284877 2.733969 2.678942 3.378240 4.373841 10 C 2.348663 2.900653 3.276251 2.299554 3.349208 11 H 3.395715 3.865059 4.294785 3.320539 4.335060 12 C 3.793675 4.799887 3.997793 2.864987 3.021507 13 C 2.721109 3.811292 2.673622 2.348254 2.690759 14 C 2.721095 3.811264 2.673616 2.946622 3.626279 15 C 3.793670 4.799856 3.997796 3.882969 4.684285 16 C 4.607517 5.604405 4.966763 4.194475 4.861934 17 C 4.607521 5.604419 4.966762 3.803398 4.219509 18 H 2.738609 3.721962 2.373795 2.450857 2.432227 19 H 2.738603 3.721930 2.373798 3.452437 4.116344 20 H 5.531395 6.473487 5.945601 5.156734 5.866742 21 H 5.531401 6.473510 5.945601 4.546149 4.834048 22 O 4.444613 5.341449 4.612163 4.822214 5.706644 23 O 4.444619 5.341495 4.612159 3.272028 3.026771 6 7 8 9 10 6 C 0.000000 7 H 1.076037 0.000000 8 C 2.299556 3.320541 0.000000 9 H 3.349210 4.335063 1.075339 0.000000 10 C 1.456225 2.238893 1.368678 2.201796 0.000000 11 H 2.238893 2.647109 2.195183 2.686023 1.076037 12 C 2.860841 3.002622 3.882891 4.684195 3.528462 13 C 2.800676 3.431098 2.946559 3.626208 3.132275 14 C 3.132313 3.917797 2.348166 2.690650 2.800637 15 C 3.528528 4.095186 2.864905 3.021382 2.860812 16 C 3.551577 3.717616 3.803312 4.219388 3.266632 17 C 3.266686 3.207755 4.194393 4.861827 3.551514 18 H 3.348067 4.010590 3.452381 4.116289 3.857616 19 H 3.857659 4.770707 2.450805 2.432150 3.348062 20 H 4.345558 4.387124 4.546067 4.833925 3.899259 21 H 3.899307 3.543829 5.156658 5.866640 4.345496 22 O 4.423477 5.033308 3.271971 3.026656 3.431413 23 O 3.431409 3.342016 4.822141 5.706564 4.423401 11 12 13 14 15 11 H 0.000000 12 C 4.095091 0.000000 13 C 3.917741 1.491062 0.000000 14 C 3.431045 2.486246 1.351158 0.000000 15 C 3.002565 2.929456 2.486250 1.491066 0.000000 16 C 3.207656 2.480751 2.867686 2.534037 1.498866 17 C 3.717511 1.498867 2.534036 2.867682 2.480747 18 H 4.770653 2.189075 1.093672 2.145467 3.489788 19 H 4.010576 3.489783 2.145466 1.093674 2.189079 20 H 3.543733 3.494967 3.957283 3.499478 2.193952 21 H 4.387016 2.193952 3.499475 3.957279 3.494964 22 O 3.342004 4.140668 3.588120 2.375833 1.212300 23 O 5.033203 1.212300 2.375832 3.588118 4.140668 16 17 18 19 20 16 C 0.000000 17 C 1.333870 0.000000 18 H 3.948366 3.496607 0.000000 19 H 3.496607 3.948361 2.521472 0.000000 20 H 1.092858 2.136446 5.037985 4.360127 0.000000 21 H 2.136446 1.092858 4.360125 5.037980 2.526529 22 O 2.367935 3.569961 4.505274 2.608665 2.588217 23 O 3.569962 2.367934 2.608667 4.505273 4.496472 21 22 23 21 H 0.000000 22 O 4.496472 0.000000 23 O 2.588212 5.350980 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0545178 1.0223280 0.6739081 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1168427457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000061 0.000000 0.000146 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(RPM6) = 0.343178710093E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.18D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.79D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.49D-05 Max=1.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.18D-07 Max=9.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.37D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.54D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.55D-09 Max=1.33D-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 -0.001907471 -0.000000122 0.003425585 2 1 0.001133573 -0.000000178 0.000150943 3 1 -0.000615004 0.000000121 -0.000869636 4 6 -0.004993071 -0.002098329 0.016669245 5 1 -0.000207365 -0.000089027 0.001278831 6 6 0.000219305 -0.001887909 0.001123916 7 1 0.000004792 0.000074802 -0.000453675 8 6 -0.004994259 0.002097626 0.016673239 9 1 -0.000207364 0.000088935 0.001278815 10 6 0.000218872 0.001887955 0.001125266 11 1 0.000004747 -0.000074789 -0.000453559 12 6 0.000553574 0.000186778 -0.004154163 13 6 0.007470740 0.001322620 -0.017068751 14 6 0.007471798 -0.001321188 -0.017071553 15 6 0.000554377 -0.000186681 -0.004154603 16 6 -0.001698192 0.000034397 -0.000217638 17 6 -0.001698461 -0.000034564 -0.000217425 18 1 -0.000070164 -0.000072851 -0.000123936 19 1 -0.000070151 0.000072833 -0.000123977 20 1 -0.000241505 -0.000006462 0.000137932 21 1 -0.000241545 0.000006445 0.000137961 22 8 -0.000343686 -0.000229069 0.001453655 23 8 -0.000343541 0.000228657 0.001453529 ------------------------------------------------------------------- Cartesian Forces: Max 0.017071553 RMS 0.004487755 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000151( 1) 3 H 1 -0.000355( 2) 2 -0.002605( 23) 4 C 1 0.006947( 3) 3 -0.002514( 24) 2 0.000001( 44) 0 5 H 4 0.000102( 4) 1 -0.000767( 25) 3 0.002122( 45) 0 6 C 4 -0.000836( 5) 1 0.003571( 26) 3 0.001446( 46) 0 7 H 6 0.000011( 6) 4 0.000104( 27) 1 -0.000756( 47) 0 8 C 1 -0.000685( 7) 4 0.024121( 28) 6 -0.004062( 48) 0 9 H 8 0.000102( 8) 1 -0.000767( 29) 4 -0.002122( 49) 0 10 C 8 -0.000835( 9) 1 0.003570( 30) 4 0.002620( 50) 0 11 H 10 0.000011( 10) 8 0.000104( 31) 1 0.000756( 51) 0 12 C 4 0.037170( 11) 1 0.070583( 32) 8 0.055989( 52) 0 13 C 12 -0.009996( 12) 4 0.139125( 33) 1 0.037835( 53) 0 14 C 13 -0.001666( 13) 12 -0.018796( 34) 4 -0.042566( 54) 0 15 C 14 0.003762( 14) 13 0.002632( 35) 12 0.004364( 55) 0 16 C 15 0.002909( 15) 14 0.009069( 36) 13 0.007463( 56) 0 17 C 16 0.000028( 16) 15 0.004499( 37) 14 0.001937( 57) 0 18 H 13 -0.000041( 17) 12 -0.000295( 38) 4 0.000113( 58) 0 19 H 14 -0.000041( 18) 13 0.000223( 39) 12 0.000199( 59) 0 20 H 16 0.000112( 19) 15 0.000171( 40) 14 -0.000452( 60) 0 21 H 17 0.000112( 20) 16 -0.000166( 41) 15 -0.000418( 61) 0 22 O 15 -0.000325( 21) 14 -0.001061( 42) 13 -0.002714( 62) 0 23 O 12 -0.000325( 22) 4 -0.003107( 43) 1 0.001326( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.139124607 RMS 0.023056878 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= -0.0000040217 Current lowest Hessian eigenvalue = 0.0000759922 Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004129 at pt 34 Maximum DWI gradient std dev = 0.006244028 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29930 NET REACTION COORDINATE UP TO THIS POINT = 1.49648 # 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 1.250027 -0.000103 2.189042 2 1 0 1.333825 -0.000122 3.301012 3 1 0 2.281898 -0.000091 1.816594 4 6 0 0.381948 -1.174799 1.771422 5 1 0 0.740995 -2.188124 1.779615 6 6 0 -0.893189 -0.730303 1.567996 7 1 0 -1.771847 -1.322796 1.382233 8 6 0 0.381931 1.174599 1.771469 9 1 0 0.740956 2.187933 1.779729 10 6 0 -0.893200 0.730091 1.568027 11 1 0 -1.771868 1.322577 1.382291 12 6 0 -0.045867 -1.464420 -1.070443 13 6 0 1.064499 -0.673851 -0.464509 14 6 0 1.064494 0.673908 -0.464430 15 6 0 -0.045872 1.464545 -1.070286 16 6 0 -1.153495 0.667068 -1.689614 17 6 0 -1.153490 -0.666877 -1.689690 18 1 0 1.931976 -1.262242 -0.153150 19 1 0 1.931976 1.262267 -0.153020 20 1 0 -1.946328 1.263341 -2.148162 21 1 0 -1.946318 -1.263104 -2.148307 22 8 0 -0.032215 2.675364 -1.122724 23 8 0 -0.032220 -2.675235 -1.123001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115123 0.000000 3 H 1.097030 1.761346 0.000000 4 C 1.519170 2.150717 2.234231 0.000000 5 H 2.283458 2.730101 2.676423 1.075086 0.000000 6 C 2.347821 2.914807 3.267444 1.365625 2.200132 7 H 3.395907 3.882832 4.286149 2.193674 2.687208 8 C 1.519172 2.150714 2.234236 2.349398 3.381849 9 H 2.283460 2.730087 2.676436 3.381852 4.376057 10 C 2.347822 2.914805 3.267446 2.301300 3.351320 11 H 3.395907 3.882828 4.286152 3.320729 4.335594 12 C 3.801027 4.812207 3.987196 2.888443 3.043966 13 C 2.744028 3.834788 2.671974 2.390860 2.726494 14 C 2.744016 3.834763 2.671969 2.980373 3.651249 15 C 3.801022 4.812178 3.987198 3.901855 4.699265 16 C 4.611508 5.615893 4.953840 4.210562 4.876143 17 C 4.611512 5.615906 4.953839 3.820321 4.235486 18 H 2.746618 3.725852 2.365452 2.472694 2.451790 19 H 2.746613 3.725821 2.365454 3.470642 4.130220 20 H 5.533924 6.484539 5.932407 5.169966 5.878925 21 H 5.533931 6.484562 5.932407 4.559923 4.848287 22 O 4.446354 5.347311 4.599214 4.834395 5.716200 23 O 4.446360 5.347355 4.599213 3.286416 3.043077 6 7 8 9 10 6 C 0.000000 7 H 1.075916 0.000000 8 C 2.301301 3.320730 0.000000 9 H 3.351322 4.335596 1.075087 0.000000 10 C 1.460395 2.240733 1.365627 2.200133 0.000000 11 H 2.240733 2.645373 2.193675 2.687207 1.075916 12 C 2.866748 3.002446 3.901781 4.699175 3.534880 13 C 2.822553 3.446222 2.980313 3.651176 3.151959 14 C 3.151998 3.929608 2.390780 2.726388 2.822517 15 C 3.534945 4.094277 2.888366 3.043842 2.866720 16 C 3.554213 3.711894 3.820238 4.235365 3.268632 17 C 3.268684 3.201453 4.210484 4.876036 3.554151 18 H 3.350651 4.009910 3.470590 4.130164 3.861796 19 H 3.861838 4.770520 2.472647 2.451714 3.350647 20 H 4.346672 4.379753 4.559844 4.848164 3.899167 21 H 3.899213 3.535352 5.169892 5.878823 4.346611 22 O 4.424909 5.028559 3.286361 3.042961 3.430091 23 O 3.430086 3.336404 4.834325 5.716121 4.424835 11 12 13 14 15 11 H 0.000000 12 C 4.094184 0.000000 13 C 3.929552 1.491666 0.000000 14 C 3.446172 2.484472 1.347759 0.000000 15 C 3.002392 2.928965 2.484477 1.491670 0.000000 16 C 3.201356 2.480616 2.866783 2.533890 1.498788 17 C 3.711791 1.498790 2.533889 2.866779 2.480613 18 H 4.770465 2.189558 1.093465 2.144318 3.491187 19 H 4.009898 3.491182 2.144317 1.093466 2.189561 20 H 3.535258 3.494841 3.956322 3.499633 2.194091 21 H 4.379647 2.194091 3.499631 3.956318 3.494839 22 O 3.336394 4.140137 3.585146 2.375278 1.212031 23 O 5.028456 1.212031 2.375277 3.585144 4.140138 16 17 18 19 20 16 C 0.000000 17 C 1.333945 0.000000 18 H 3.950075 3.497930 0.000000 19 H 3.497931 3.950070 2.524509 0.000000 20 H 1.092883 2.136477 5.039830 4.361403 0.000000 21 H 2.136477 1.092883 4.361401 5.039825 2.526446 22 O 2.368942 3.570615 4.505870 2.606764 2.590205 23 O 3.570616 2.368941 2.606765 4.505869 4.497460 21 22 23 21 H 0.000000 22 O 4.497460 0.000000 23 O 2.590200 5.350599 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0524273 1.0158635 0.6717475 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6208815908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000056 0.000000 0.000162 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(RPM6) = 0.311099285984E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=9.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.81D-07 Max=7.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.35D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.02D-08 Max=5.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.96D-09 Max=8.78D-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 -0.001840740 -0.000000141 0.004146499 2 1 0.001124453 -0.000000160 0.000168483 3 1 -0.000632095 0.000000113 -0.000808287 4 6 -0.004455211 -0.001593366 0.015360543 5 1 -0.000255550 -0.000084327 0.001390105 6 6 -0.000077610 -0.001329219 0.001287042 7 1 0.000011592 0.000057608 -0.000394111 8 6 -0.004456221 0.001592687 0.015363973 9 1 -0.000255563 0.000084240 0.001390147 10 6 -0.000078013 0.001329215 0.001288339 11 1 0.000011548 -0.000057598 -0.000393989 12 6 0.000843068 0.000225723 -0.004534351 13 6 0.007041069 0.000906114 -0.015918649 14 6 0.007042016 -0.000904730 -0.015920891 15 6 0.000843821 -0.000225560 -0.004534812 16 6 -0.001713870 0.000032726 -0.000244466 17 6 -0.001714166 -0.000032891 -0.000244262 18 1 0.000054463 -0.000060090 -0.000357289 19 1 0.000054494 0.000060098 -0.000357344 20 1 -0.000265692 -0.000001364 0.000187080 21 1 -0.000265738 0.000001343 0.000187109 22 8 -0.000508098 -0.000227325 0.001469633 23 8 -0.000507959 0.000226902 0.001469498 ------------------------------------------------------------------- Cartesian Forces: Max 0.015920891 RMS 0.004192205 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000168( 1) 3 H 1 -0.000388( 2) 2 -0.002577( 23) 4 C 1 0.006219( 3) 3 -0.002439( 24) 2 0.000000( 44) 0 5 H 4 0.000090( 4) 1 -0.000789( 25) 3 0.002328( 45) 0 6 C 4 -0.000402( 5) 1 0.002310( 26) 3 0.001133( 46) 0 7 H 6 0.000008( 6) 4 0.000070( 27) 1 -0.000657( 47) 0 8 C 1 -0.001256( 7) 4 0.020405( 28) 6 -0.004024( 48) 0 9 H 8 0.000090( 8) 1 -0.000789( 29) 4 -0.002329( 49) 0 10 C 8 -0.000402( 9) 1 0.002309( 30) 4 0.002895( 50) 0 11 H 10 0.000008( 10) 8 0.000070( 31) 1 0.000657( 51) 0 12 C 4 0.036119( 11) 1 0.068638( 32) 8 0.054198( 52) 0 13 C 12 -0.009697( 12) 4 0.134661( 33) 1 0.036078( 53) 0 14 C 13 -0.001299( 13) 12 -0.018967( 34) 4 -0.041631( 54) 0 15 C 14 0.003862( 14) 13 0.002163( 35) 12 0.004064( 55) 0 16 C 15 0.002949( 15) 14 0.009172( 36) 13 0.007851( 56) 0 17 C 16 0.000032( 16) 15 0.004544( 37) 14 0.002023( 57) 0 18 H 13 0.000027( 17) 12 -0.000394( 38) 4 0.000586( 58) 0 19 H 14 0.000027( 18) 13 0.000111( 39) 12 0.000646( 59) 0 20 H 16 0.000111( 19) 15 0.000158( 40) 14 -0.000555( 60) 0 21 H 17 0.000111( 20) 16 -0.000153( 41) 15 -0.000513( 61) 0 22 O 15 -0.000326( 21) 14 -0.000758( 42) 13 -0.002908( 62) 0 23 O 12 -0.000326( 22) 4 -0.003077( 43) 1 0.001699( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.134661388 RMS 0.022301950 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 = 0.000002225 at pt 34 Maximum DWI gradient std dev = 0.004886842 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29932 NET REACTION COORDINATE UP TO THIS POINT = 1.79581 # 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 1.247618 -0.000103 2.194772 2 1 0 1.351076 -0.000124 3.304889 3 1 0 2.273063 -0.000090 1.804319 4 6 0 0.376326 -1.176596 1.790785 5 1 0 0.736731 -2.189191 1.801590 6 6 0 -0.893350 -0.731867 1.569787 7 1 0 -1.771795 -1.322105 1.376498 8 6 0 0.376308 1.176395 1.790836 9 1 0 0.736691 2.188998 1.801705 10 6 0 -0.893362 0.731655 1.569820 11 1 0 -1.771817 1.321887 1.376558 12 6 0 -0.044631 -1.464107 -1.076555 13 6 0 1.073442 -0.672576 -0.484705 14 6 0 1.073438 0.672635 -0.484629 15 6 0 -0.044635 1.464232 -1.076399 16 6 0 -1.155720 0.667104 -1.689959 17 6 0 -1.155715 -0.666914 -1.690034 18 1 0 1.933985 -1.263459 -0.159789 19 1 0 1.933986 1.263484 -0.159659 20 1 0 -1.950677 1.263376 -2.144860 21 1 0 -1.950668 -1.263139 -2.145004 22 8 0 -0.032793 2.675150 -1.121297 23 8 0 -0.032797 -2.675021 -1.121574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114927 0.000000 3 H 1.097265 1.761184 0.000000 4 C 1.518714 2.150984 2.232032 0.000000 5 H 2.282040 2.725682 2.674414 1.074876 0.000000 6 C 2.347303 2.929757 3.258324 1.363342 2.198793 7 H 3.396192 3.901109 4.276872 2.192539 2.687981 8 C 1.518715 2.150983 2.232035 2.352991 3.384847 9 H 2.282041 2.725672 2.674425 3.384849 4.378189 10 C 2.347303 2.929755 3.258326 2.302684 3.352948 11 H 3.396192 3.901107 4.276875 3.320921 4.336027 12 C 3.809829 4.825795 3.976744 2.912303 3.069201 13 C 2.768060 3.858794 2.670386 2.432666 2.764171 14 C 2.768051 3.858773 2.670382 3.013823 3.678344 15 C 3.809824 4.825767 3.976745 3.920705 4.716021 16 C 4.616528 5.628296 4.940818 4.226343 4.891902 17 C 4.616532 5.628309 4.940818 3.837060 4.253248 18 H 2.758826 3.733602 2.359830 2.497716 2.477379 19 H 2.758822 3.733574 2.359831 3.490634 4.147395 20 H 5.536956 6.495981 5.918813 5.182442 5.892100 21 H 5.536962 6.496002 5.918813 4.573054 4.863670 22 O 4.448904 5.353812 4.586187 4.845983 5.726888 23 O 4.448910 5.353854 4.586186 3.300681 3.061551 6 7 8 9 10 6 C 0.000000 7 H 1.075828 0.000000 8 C 2.302685 3.320922 0.000000 9 H 3.352950 4.336029 1.074876 0.000000 10 C 1.463522 2.242085 1.363343 2.198794 0.000000 11 H 2.242085 2.643992 2.192540 2.687981 1.075828 12 C 2.873957 3.003453 3.920635 4.715933 3.541895 13 C 2.844771 3.461406 3.013765 3.678271 3.171948 14 C 3.171988 3.941843 2.432592 2.764068 2.844740 15 C 3.541959 4.094320 2.912230 3.069078 2.873932 16 C 3.556951 3.706704 3.836980 4.253127 3.270956 17 C 3.271007 3.195692 4.226268 4.891796 3.556891 18 H 3.356761 4.012034 3.490585 4.147339 3.868581 19 H 3.868622 4.772615 2.497674 2.477304 3.356759 20 H 4.347130 4.372261 4.572978 4.863548 3.898652 21 H 3.898698 3.526534 5.182372 5.891999 4.347070 22 O 4.426089 5.024058 3.300628 3.061435 3.429266 23 O 3.429260 3.330894 4.845917 5.726810 4.426016 11 12 13 14 15 11 H 0.000000 12 C 4.094228 0.000000 13 C 3.941786 1.492279 0.000000 14 C 3.461361 2.483168 1.345212 0.000000 15 C 3.003401 2.928339 2.483173 1.492282 0.000000 16 C 3.195597 2.480493 2.866451 2.534166 1.498792 17 C 3.706602 1.498793 2.534165 2.866447 2.480490 18 H 4.772561 2.189896 1.093274 2.143484 3.492193 19 H 4.012025 3.492188 2.143483 1.093275 2.189898 20 H 3.526443 3.494775 3.955922 3.500087 2.194299 21 H 4.372156 2.194299 3.500085 3.955918 3.494772 22 O 3.330887 4.139516 3.582775 2.374691 1.211808 23 O 5.023955 1.211808 2.374690 3.582773 4.139517 16 17 18 19 20 16 C 0.000000 17 C 1.334018 0.000000 18 H 3.951553 3.499109 0.000000 19 H 3.499109 3.951548 2.526943 0.000000 20 H 1.092901 2.136551 5.041428 4.362525 0.000000 21 H 2.136551 1.092901 4.362523 5.041424 2.526516 22 O 2.369935 3.571248 4.506146 2.604950 2.592116 23 O 3.571249 2.369933 2.604952 4.506145 4.498483 21 22 23 21 H 0.000000 22 O 4.498483 0.000000 23 O 2.592112 5.350171 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0503254 1.0091052 0.6695135 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1032494300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000054 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000047 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(RPM6) = 0.281229656248E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.70D-05 Max=9.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.58D-07 Max=6.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.24D-07 Max=9.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.68D-08 Max=5.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.04D-09 Max=5.52D-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 -0.001720374 -0.000000154 0.004616967 2 1 0.001056086 -0.000000137 0.000178110 3 1 -0.000624346 0.000000100 -0.000708623 4 6 -0.003945091 -0.001134632 0.013868070 5 1 -0.000283704 -0.000070580 0.001410485 6 6 -0.000251211 -0.000916550 0.001412766 7 1 0.000018772 0.000042360 -0.000330102 8 6 -0.003945923 0.001133985 0.013870927 9 1 -0.000283728 0.000070498 0.001410571 10 6 -0.000251569 0.000916505 0.001413986 11 1 0.000018729 -0.000042351 -0.000329973 12 6 0.001046058 0.000247528 -0.004684812 13 6 0.006464513 0.000619787 -0.014569832 14 6 0.006465324 -0.000618480 -0.014571530 15 6 0.001046723 -0.000247315 -0.004685277 16 6 -0.001637765 0.000029207 -0.000266605 17 6 -0.001638088 -0.000029365 -0.000266396 18 1 0.000149313 -0.000048164 -0.000523189 19 1 0.000149353 0.000048194 -0.000523247 20 1 -0.000277607 0.000002716 0.000230215 21 1 -0.000277655 -0.000002741 0.000230245 22 8 -0.000638966 -0.000251825 0.001408689 23 8 -0.000638846 0.000251414 0.001408557 ------------------------------------------------------------------- Cartesian Forces: Max 0.014571530 RMS 0.003847412 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000178( 1) 3 H 1 -0.000408( 2) 2 -0.002419( 23) 4 C 1 0.005519( 3) 3 -0.002245( 24) 2 0.000000( 44) 0 5 H 4 0.000070( 4) 1 -0.000768( 25) 3 0.002379( 45) 0 6 C 4 -0.000129( 5) 1 0.001326( 26) 3 0.000807( 46) 0 7 H 6 0.000003( 6) 4 0.000038( 27) 1 -0.000551( 47) 0 8 C 1 -0.001646( 7) 4 0.017072( 28) 6 -0.003957( 48) 0 9 H 8 0.000070( 8) 1 -0.000768( 29) 4 -0.002379( 49) 0 10 C 8 -0.000129( 9) 1 0.001325( 30) 4 0.003153( 50) 0 11 H 10 0.000003( 10) 8 0.000038( 31) 1 0.000551( 51) 0 12 C 4 0.034293( 11) 1 0.065191( 32) 8 0.051265( 52) 0 13 C 12 -0.009220( 12) 4 0.127257( 33) 1 0.033585( 53) 0 14 C 13 -0.001071( 13) 12 -0.018788( 34) 4 -0.039830( 54) 0 15 C 14 0.003776( 14) 13 0.001468( 35) 12 0.003560( 55) 0 16 C 15 0.002837( 15) 14 0.008805( 36) 13 0.007807( 56) 0 17 C 16 0.000032( 16) 15 0.004358( 37) 14 0.001995( 57) 0 18 H 13 0.000079( 17) 12 -0.000455( 38) 4 0.000928( 58) 0 19 H 14 0.000079( 18) 13 0.000020( 39) 12 0.000966( 59) 0 20 H 16 0.000103( 19) 15 0.000138( 40) 14 -0.000636( 60) 0 21 H 17 0.000103( 20) 16 -0.000133( 41) 15 -0.000587( 61) 0 22 O 15 -0.000348( 21) 14 -0.000428( 42) 13 -0.002937( 62) 0 23 O 12 -0.000348( 22) 4 -0.002884( 43) 1 0.001965( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.127256742 RMS 0.021082981 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 = 0.000001121 at pt 34 Maximum DWI gradient std dev = 0.004091142 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29935 NET REACTION COORDINATE UP TO THIS POINT = 2.09516 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245168 -0.000103 2.201539 2 1 0 1.368394 -0.000126 3.309288 3 1 0 2.263773 -0.000088 1.792772 4 6 0 0.370937 -1.177965 1.809718 5 1 0 0.731788 -2.190152 1.825305 6 6 0 -0.893742 -0.733042 1.571893 7 1 0 -1.771616 -1.321579 1.371332 8 6 0 0.370918 1.177763 1.809773 9 1 0 0.731748 2.189957 1.825421 10 6 0 -0.893755 0.732830 1.571928 11 1 0 -1.771639 1.321362 1.371394 12 6 0 -0.043053 -1.463736 -1.083293 13 6 0 1.082328 -0.671597 -0.504734 14 6 0 1.082325 0.671658 -0.504660 15 6 0 -0.043056 1.463861 -1.083138 16 6 0 -1.157988 0.667137 -1.690361 17 6 0 -1.157984 -0.666947 -1.690435 18 1 0 1.937316 -1.264424 -0.169423 19 1 0 1.937317 1.264450 -0.169294 20 1 0 -1.955537 1.263481 -2.140636 21 1 0 -1.955529 -1.263245 -2.140779 22 8 0 -0.033541 2.674886 -1.119840 23 8 0 -0.033546 -2.674757 -1.120117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114582 0.000000 3 H 1.097564 1.761115 0.000000 4 C 1.518276 2.151961 2.229464 0.000000 5 H 2.280663 2.720972 2.672904 1.074699 0.000000 6 C 2.347039 2.944990 3.248987 1.361591 2.197665 7 H 3.396546 3.919385 4.267120 2.191652 2.688408 8 C 1.518277 2.151960 2.229468 2.355728 3.387229 9 H 2.280664 2.720964 2.672913 3.387230 4.380108 10 C 2.347039 2.944990 3.248988 2.303720 3.354163 11 H 3.396547 3.919383 4.267123 3.321053 4.336347 12 C 3.819929 4.840363 3.966795 2.936421 3.096450 13 C 2.793087 3.883230 2.669321 2.473697 2.803207 14 C 2.793080 3.883212 2.669318 3.046888 3.706962 15 C 3.819924 4.840337 3.966795 3.939448 4.734050 16 C 4.622472 5.641306 4.928067 4.241764 4.908691 17 C 4.622476 5.641318 4.928068 3.853545 4.272215 18 H 2.774714 3.744804 2.356974 2.525474 2.507829 19 H 2.774710 3.744778 2.356975 3.512183 4.167253 20 H 5.540365 6.507449 5.905157 5.194077 5.905758 21 H 5.540371 6.507470 5.905159 4.585427 4.879616 22 O 4.452215 5.360810 4.573450 4.856992 5.738309 23 O 4.452222 5.360850 4.573450 3.314804 3.081572 6 7 8 9 10 6 C 0.000000 7 H 1.075762 0.000000 8 C 2.303721 3.321053 0.000000 9 H 3.354164 4.336348 1.074700 0.000000 10 C 1.465872 2.243095 1.361592 2.197666 0.000000 11 H 2.243095 2.642941 2.191653 2.688409 1.075762 12 C 2.882291 3.005548 3.939381 4.733963 3.549478 13 C 2.867230 3.476650 3.046832 3.706889 3.192153 14 C 3.192193 3.954405 2.473629 2.803108 2.867202 15 C 3.549541 4.095243 2.936351 3.096329 2.882268 16 C 3.559863 3.702093 3.853469 4.272096 3.273631 17 C 3.273680 3.190534 4.241692 4.908587 3.559804 18 H 3.365923 4.016636 3.512136 4.167199 3.877665 19 H 3.877706 4.776741 2.525436 2.507757 3.365923 20 H 4.346998 4.364663 4.585354 4.879495 3.897705 21 H 3.897748 3.517407 5.194010 5.905659 4.346938 22 O 4.427115 5.019818 3.314754 3.081458 3.428871 23 O 3.428865 3.325552 4.856929 5.738232 4.427043 11 12 13 14 15 11 H 0.000000 12 C 4.095152 0.000000 13 C 3.954348 1.492882 0.000000 14 C 3.476608 2.482177 1.343256 0.000000 15 C 3.005500 2.927597 2.482181 1.492884 0.000000 16 C 3.190442 2.480368 2.866519 2.534740 1.498853 17 C 3.701992 1.498854 2.534739 2.866515 2.480366 18 H 4.776688 2.190148 1.093107 2.142851 3.492891 19 H 4.016629 3.492887 2.142850 1.093107 2.190149 20 H 3.517318 3.494751 3.955923 3.500754 2.194547 21 H 4.364558 2.194547 3.500752 3.955919 3.494748 22 O 3.325546 4.138794 3.580847 2.374136 1.211618 23 O 5.019717 1.211618 2.374135 3.580845 4.138794 16 17 18 19 20 16 C 0.000000 17 C 1.334083 0.000000 18 H 3.952858 3.500191 0.000000 19 H 3.500191 3.952853 2.528874 0.000000 20 H 1.092914 2.136662 5.042846 4.363543 0.000000 21 H 2.136662 1.092914 4.363541 5.042841 2.526726 22 O 2.370850 3.571805 4.506188 2.603295 2.593869 23 O 3.571806 2.370849 2.603297 4.506186 4.499470 21 22 23 21 H 0.000000 22 O 4.499470 0.000000 23 O 2.593865 5.349642 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0482495 1.0021190 0.6672204 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5712596631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000054 0.000000 0.000197 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(RPM6) = 0.253823007825E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.71D-05 Max=9.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=5.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.16D-07 Max=9.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.39D-08 Max=4.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=4.64D-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 -0.001586469 -0.000000163 0.004864308 2 1 0.000949664 -0.000000112 0.000183669 3 1 -0.000597814 0.000000084 -0.000589944 4 6 -0.003475033 -0.000768652 0.012365992 5 1 -0.000293084 -0.000053449 0.001362367 6 6 -0.000337640 -0.000627740 0.001504668 7 1 0.000024628 0.000029972 -0.000268199 8 6 -0.003475713 0.000768036 0.012368330 9 1 -0.000293116 0.000053374 0.001362480 10 6 -0.000337949 0.000627669 0.001505788 11 1 0.000024588 -0.000029964 -0.000268068 12 6 0.001156538 0.000254377 -0.004643056 13 6 0.005834670 0.000426084 -0.013191867 14 6 0.005835328 -0.000424860 -0.013193122 15 6 0.001157135 -0.000254131 -0.004643475 16 6 -0.001501148 0.000024462 -0.000282283 17 6 -0.001501475 -0.000024617 -0.000282057 18 1 0.000213571 -0.000038005 -0.000627313 19 1 0.000213612 0.000038051 -0.000627365 20 1 -0.000276870 0.000005092 0.000261048 21 1 -0.000276919 -0.000005119 0.000261082 22 8 -0.000728300 -0.000291152 0.001288563 23 8 -0.000728204 0.000290764 0.001288452 ------------------------------------------------------------------- Cartesian Forces: Max 0.013193122 RMS 0.003492207 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000184( 1) 3 H 1 -0.000414( 2) 2 -0.002188( 23) 4 C 1 0.004900( 3) 3 -0.001986( 24) 2 0.000000( 44) 0 5 H 4 0.000048( 4) 1 -0.000717( 25) 3 0.002311( 45) 0 6 C 4 0.000026( 5) 1 0.000593( 26) 3 0.000508( 46) 0 7 H 6 -0.000003( 6) 4 0.000012( 27) 1 -0.000448( 47) 0 8 C 1 -0.001872( 7) 4 0.014295( 28) 6 -0.003887( 48) 0 9 H 8 0.000048( 8) 1 -0.000718( 29) 4 -0.002311( 49) 0 10 C 8 0.000026( 9) 1 0.000592( 30) 4 0.003382( 50) 0 11 H 10 -0.000003( 10) 8 0.000012( 31) 1 0.000448( 51) 0 12 C 4 0.032061( 11) 1 0.060936( 32) 8 0.047771( 52) 0 13 C 12 -0.008650( 12) 4 0.118345( 33) 1 0.030790( 53) 0 14 C 13 -0.000934( 13) 12 -0.018370( 34) 4 -0.037587( 54) 0 15 C 14 0.003564( 14) 13 0.000671( 35) 12 0.002907( 55) 0 16 C 15 0.002623( 15) 14 0.008125( 36) 13 0.007414( 56) 0 17 C 16 0.000030( 16) 15 0.004017( 37) 14 0.001877( 57) 0 18 H 13 0.000114( 17) 12 -0.000485( 38) 4 0.001147( 58) 0 19 H 14 0.000114( 18) 13 -0.000046( 39) 12 0.001168( 59) 0 20 H 16 0.000091( 19) 15 0.000116( 40) 14 -0.000685( 60) 0 21 H 17 0.000091( 20) 16 -0.000110( 41) 15 -0.000632( 61) 0 22 O 15 -0.000381( 21) 14 -0.000107( 42) 13 -0.002825( 62) 0 23 O 12 -0.000381( 22) 4 -0.002571( 43) 1 0.002114( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.118344996 RMS 0.019629693 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 = 0.000000481 at pt 34 Maximum DWI gradient std dev = 0.003679986 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 2.39453 # 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 1.242669 -0.000104 2.209246 2 1 0 1.385278 -0.000128 3.314213 3 1 0 2.254163 -0.000087 1.782312 4 6 0 0.365738 -1.178974 1.828234 5 1 0 0.726345 -2.190973 1.850085 6 6 0 -0.894287 -0.733934 1.574333 7 1 0 -1.771318 -1.321197 1.366764 8 6 0 0.365718 1.178771 1.828292 9 1 0 0.726304 2.190777 1.850203 10 6 0 -0.894300 0.733721 1.574369 11 1 0 -1.771342 1.320979 1.366830 12 6 0 -0.041203 -1.463316 -1.090526 13 6 0 1.091120 -0.670828 -0.524635 14 6 0 1.091118 0.670891 -0.524563 15 6 0 -0.041205 1.463442 -1.090371 16 6 0 -1.160239 0.667163 -1.690821 17 6 0 -1.160236 -0.666973 -1.690896 18 1 0 1.941790 -1.265186 -0.181599 19 1 0 1.941791 1.265213 -0.181471 20 1 0 -1.960797 1.263643 -2.135568 21 1 0 -1.960790 -1.263407 -2.135710 22 8 0 -0.034445 2.674549 -1.118403 23 8 0 -0.034450 -2.674421 -1.118681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114132 0.000000 3 H 1.097904 1.761159 0.000000 4 C 1.517864 2.153432 2.226664 0.000000 5 H 2.279363 2.716185 2.671854 1.074550 0.000000 6 C 2.346956 2.960079 3.239526 1.360217 2.196691 7 H 3.396937 3.937242 4.257055 2.190934 2.688574 8 C 1.517865 2.153430 2.226666 2.357744 3.389056 9 H 2.279364 2.716180 2.671862 3.389057 4.381749 10 C 2.346956 2.960078 3.239527 2.304462 3.355047 11 H 3.396938 3.937241 4.257056 3.321109 4.336563 12 C 3.831163 4.855665 3.957644 2.960678 3.125029 13 C 2.819032 3.908084 2.669189 2.514038 2.843097 14 C 2.819026 3.908068 2.669186 3.079583 3.736613 15 C 3.831157 4.855641 3.957643 3.958057 4.752910 16 C 4.629226 5.654670 4.915895 4.256827 4.926069 17 C 4.629230 5.654682 4.915896 3.869757 4.291888 18 H 2.793804 3.759093 2.356905 2.555543 2.542072 19 H 2.793801 3.759069 2.356906 3.535097 4.189242 20 H 5.544065 6.518699 5.891747 5.204889 5.919504 21 H 5.544071 6.518719 5.891749 4.597034 4.895675 22 O 4.456236 5.368202 4.561311 4.867490 5.750133 23 O 4.456243 5.368241 4.561313 3.328787 3.102596 6 7 8 9 10 6 C 0.000000 7 H 1.075707 0.000000 8 C 2.304463 3.321110 0.000000 9 H 3.355048 4.336564 1.074550 0.000000 10 C 1.467655 2.243869 1.360218 2.196691 0.000000 11 H 2.243869 2.642176 2.190935 2.688574 1.075707 12 C 2.891578 3.008616 3.957993 4.752825 3.557585 13 C 2.889895 3.491980 3.079528 3.736540 3.212549 14 C 3.212589 3.967250 2.513976 2.843001 2.889870 15 C 3.557647 4.096952 2.960611 3.124910 2.891557 16 C 3.563009 3.698083 3.869684 4.291771 3.276679 17 C 3.276726 3.186019 4.256758 4.925966 3.562951 18 H 3.377700 4.023399 3.535052 4.189189 3.888761 19 H 3.888801 4.782649 2.555509 2.542003 3.377702 20 H 4.346392 4.357021 4.596963 4.895555 3.896391 21 H 3.896433 3.508072 5.204824 5.919406 4.346333 22 O 4.428082 5.015852 3.328739 3.102483 3.428875 23 O 3.428868 3.320447 4.867430 5.750058 4.428012 11 12 13 14 15 11 H 0.000000 12 C 4.096861 0.000000 13 C 3.967193 1.493461 0.000000 14 C 3.491942 2.481392 1.341718 0.000000 15 C 3.008571 2.926758 2.481395 1.493463 0.000000 16 C 3.185930 2.480229 2.866850 2.535505 1.498946 17 C 3.697984 1.498947 2.535504 2.866846 2.480227 18 H 4.782596 2.190357 1.092966 2.142349 3.493357 19 H 4.023394 3.493353 2.142348 1.092966 2.190358 20 H 3.507986 3.494747 3.956195 3.501554 2.194809 21 H 4.356917 2.194809 3.501552 3.956191 3.494745 22 O 3.320443 4.137965 3.579247 2.373645 1.211451 23 O 5.015753 1.211451 2.373644 3.579245 4.137965 16 17 18 19 20 16 C 0.000000 17 C 1.334135 0.000000 18 H 3.954024 3.501199 0.000000 19 H 3.501199 3.954020 2.530399 0.000000 20 H 1.092923 2.136798 5.044120 4.364480 0.000000 21 H 2.136798 1.092923 4.364479 5.044116 2.527050 22 O 2.371640 3.572243 4.506065 2.601842 2.595402 23 O 3.572244 2.371639 2.601843 4.506064 4.500358 21 22 23 21 H 0.000000 22 O 4.500358 0.000000 23 O 2.595399 5.348971 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0462212 0.9949543 0.6648751 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0298728497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000056 0.000000 0.000213 Rot= 1.000000 0.000000 -0.000063 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(RPM6) = 0.228935189591E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=9.50D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.49D-05 Max=1.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.12D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.17D-08 Max=4.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.31D-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 -0.001461356 -0.000000169 0.004932790 2 1 0.000823541 -0.000000090 0.000187694 3 1 -0.000558307 0.000000069 -0.000466982 4 6 -0.003046506 -0.000501772 0.010936492 5 1 -0.000287513 -0.000036933 0.001269400 6 6 -0.000366928 -0.000430814 0.001568063 7 1 0.000028600 0.000020712 -0.000211594 8 6 -0.003047052 0.000501193 0.010938389 9 1 -0.000287547 0.000036862 0.001269527 10 6 -0.000367195 0.000430724 0.001569075 11 1 0.000028563 -0.000020705 -0.000211465 12 6 0.001185371 0.000249148 -0.004453546 13 6 0.005205647 0.000293894 -0.011866228 14 6 0.005206167 -0.000292766 -0.011867122 15 6 0.001185880 -0.000248893 -0.004453920 16 6 -0.001332983 0.000019289 -0.000291048 17 6 -0.001333307 -0.000019431 -0.000290812 18 1 0.000252135 -0.000029751 -0.000683251 19 1 0.000252171 0.000029808 -0.000683293 20 1 -0.000264619 0.000005788 0.000276278 21 1 -0.000264667 -0.000005818 0.000276316 22 8 -0.000775085 -0.000333080 0.001127663 23 8 -0.000775012 0.000332734 0.001127573 ------------------------------------------------------------------- Cartesian Forces: Max 0.011867122 RMS 0.003145606 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000188( 1) 3 H 1 -0.000410( 2) 2 -0.001928( 23) 4 C 1 0.004368( 3) 3 -0.001703( 24) 2 0.000000( 44) 0 5 H 4 0.000028( 4) 1 -0.000651( 25) 3 0.002162( 45) 0 6 C 4 0.000103( 5) 1 0.000057( 26) 3 0.000255( 46) 0 7 H 6 -0.000008( 6) 4 -0.000006( 27) 1 -0.000355( 47) 0 8 C 1 -0.001968( 7) 4 0.012055( 28) 6 -0.003822( 48) 0 9 H 8 0.000028( 8) 1 -0.000652( 29) 4 -0.002162( 49) 0 10 C 8 0.000103( 9) 1 0.000056( 30) 4 0.003570( 50) 0 11 H 10 -0.000008( 10) 8 -0.000006( 31) 1 0.000355( 51) 0 12 C 4 0.029653( 11) 1 0.056310( 32) 8 0.044072( 52) 0 13 C 12 -0.008039( 12) 4 0.108821( 33) 1 0.027953( 53) 0 14 C 13 -0.000846( 13) 12 -0.017768( 34) 4 -0.035164( 54) 0 15 C 14 0.003281( 14) 13 -0.000118( 35) 12 0.002159( 55) 0 16 C 15 0.002353( 15) 14 0.007280( 36) 13 0.006766( 56) 0 17 C 16 0.000025( 16) 15 0.003594( 37) 14 0.001696( 57) 0 18 H 13 0.000135( 17) 12 -0.000493( 38) 4 0.001269( 58) 0 19 H 14 0.000135( 18) 13 -0.000091( 39) 12 0.001278( 59) 0 20 H 16 0.000076( 19) 15 0.000095( 40) 14 -0.000698( 60) 0 21 H 17 0.000076( 20) 16 -0.000088( 41) 15 -0.000644( 61) 0 22 O 15 -0.000413( 21) 14 0.000180( 42) 13 -0.002603( 62) 0 23 O 12 -0.000413( 22) 4 -0.002184( 43) 1 0.002153( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.108821035 RMS 0.018084001 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 = 0.000000111 at pt 33 Maximum DWI gradient std dev = 0.003498904 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29939 NET REACTION COORDINATE UP TO THIS POINT = 2.69392 # 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 1.240099 -0.000104 2.217808 2 1 0 1.401321 -0.000130 3.319688 3 1 0 2.244352 -0.000085 1.773214 4 6 0 0.360705 -1.179700 1.846360 5 1 0 0.720566 -2.191648 1.875380 6 6 0 -0.894928 -0.734619 1.577130 7 1 0 -1.770917 -1.320928 1.362814 8 6 0 0.360684 1.179496 1.846421 9 1 0 0.720525 2.191451 1.875501 10 6 0 -0.894942 0.734406 1.577168 11 1 0 -1.770941 1.320710 1.362882 12 6 0 -0.039154 -1.462859 -1.098123 13 6 0 1.099803 -0.670210 -0.544460 14 6 0 1.099802 0.670275 -0.544389 15 6 0 -0.039155 1.462985 -1.097969 16 6 0 -1.162431 0.667180 -1.691341 17 6 0 -1.162428 -0.666991 -1.691415 18 1 0 1.947247 -1.265785 -0.195967 19 1 0 1.947249 1.265813 -0.195840 20 1 0 -1.966314 1.263844 -2.129814 21 1 0 -1.966308 -1.263609 -2.129956 22 8 0 -0.035485 2.674129 -1.117038 23 8 0 -0.035489 -2.674001 -1.117316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113612 0.000000 3 H 1.098266 1.761330 0.000000 4 C 1.517483 2.155218 2.223728 0.000000 5 H 2.278166 2.711495 2.671200 1.074422 0.000000 6 C 2.346982 2.974684 3.230026 1.359116 2.195839 7 H 3.397324 3.954359 4.246816 2.190337 2.688562 8 C 1.517484 2.155217 2.223731 2.359196 3.390423 9 H 2.278167 2.711491 2.671206 3.390424 4.383099 10 C 2.346982 2.974683 3.230028 2.304976 3.355680 11 H 3.397324 3.954359 4.246817 3.321102 4.336695 12 C 3.843376 4.871509 3.949517 2.984970 3.154367 13 C 2.845848 3.933391 2.670332 2.553795 2.883439 14 C 2.845843 3.933376 2.670330 3.111969 3.766923 15 C 3.843370 4.871485 3.949515 3.976524 4.772245 16 C 4.636687 5.668204 4.904544 4.271561 4.943690 17 C 4.636690 5.668215 4.904546 3.885699 4.311876 18 H 2.815727 3.776209 2.359649 2.587591 2.579234 19 H 2.815724 3.776187 2.359649 3.559247 4.212926 20 H 5.548015 6.529599 5.878848 5.214967 5.933071 21 H 5.548021 6.529619 5.878851 4.607941 4.911544 22 O 4.460923 5.375929 4.550015 4.877570 5.762115 23 O 4.460931 5.375966 4.550018 3.342646 3.124182 6 7 8 9 10 6 C 0.000000 7 H 1.075661 0.000000 8 C 2.304976 3.321102 0.000000 9 H 3.355681 4.336696 1.074422 0.000000 10 C 1.469025 2.244477 1.359117 2.195840 0.000000 11 H 2.244477 2.641638 2.190337 2.688563 1.075661 12 C 2.901665 3.012534 3.976462 4.772162 3.566164 13 C 2.912773 3.507444 3.111916 3.766851 3.233150 14 C 3.233190 3.980370 2.553737 2.883348 2.912751 15 C 3.566225 4.099344 2.984907 3.154251 2.901647 16 C 3.566441 3.694685 3.885628 4.311761 3.280125 17 C 3.280170 3.182171 4.271494 4.943590 3.566384 18 H 3.391751 4.032070 3.559204 4.212874 3.901642 19 H 3.901682 4.790135 2.587560 2.579169 3.391754 20 H 4.345475 4.349446 4.607871 4.911426 3.894850 21 H 3.894890 3.498701 5.214904 5.932975 4.345418 22 O 4.429080 5.012173 3.342599 3.124071 3.429277 23 O 3.429268 3.315655 4.877513 5.762042 4.429012 11 12 13 14 15 11 H 0.000000 12 C 4.099255 0.000000 13 C 3.980313 1.494007 0.000000 14 C 3.507409 2.480746 1.340484 0.000000 15 C 3.012493 2.925843 2.480749 1.494009 0.000000 16 C 3.182085 2.480065 2.867342 2.536376 1.499047 17 C 3.694587 1.499048 2.536376 2.867338 2.480063 18 H 4.790083 2.190551 1.092849 2.141936 3.493649 19 H 4.032068 3.493646 2.141935 1.092849 2.190551 20 H 3.498619 3.494745 3.956638 3.502423 2.195063 21 H 4.349344 2.195063 3.502421 3.956635 3.494743 22 O 3.315654 4.137033 3.577894 2.373233 1.211300 23 O 5.012075 1.211300 2.373233 3.577892 4.137033 16 17 18 19 20 16 C 0.000000 17 C 1.334171 0.000000 18 H 3.955072 3.502141 0.000000 19 H 3.502141 3.955068 2.531598 0.000000 20 H 1.092929 2.136949 5.045270 4.365345 0.000000 21 H 2.136948 1.092930 4.365344 5.045266 2.527453 22 O 2.372272 3.572533 4.505832 2.600614 2.596676 23 O 3.572534 2.372272 2.600615 4.505830 4.501096 21 22 23 21 H 0.000000 22 O 4.501096 0.000000 23 O 2.596673 5.348131 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0442510 0.9876458 0.6624796 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4821231495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000057 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000068 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(RPM6) = 0.206514107445E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.09D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=4.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.75D-05 Max=9.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-07 Max=8.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.00D-08 Max=3.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.78D-09 Max=2.74D-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 -0.001352362 -0.000000168 0.004866954 2 1 0.000691872 -0.000000072 0.000191282 3 1 -0.000510702 0.000000054 -0.000349694 4 6 -0.002658472 -0.000320084 0.009613443 5 1 -0.000271457 -0.000023138 0.001151557 6 6 -0.000361775 -0.000297897 0.001607605 7 1 0.000030647 0.000014313 -0.000161471 8 6 -0.002658909 0.000319547 0.009614977 9 1 -0.000271492 0.000023071 0.001151686 10 6 -0.000362003 0.000297791 0.001608509 11 1 0.000030612 -0.000014305 -0.000161349 12 6 0.001150830 0.000234873 -0.004159702 13 6 0.004605886 0.000202030 -0.010627067 14 6 0.004606289 -0.000201005 -0.010627682 15 6 0.001151247 -0.000234606 -0.004160028 16 6 -0.001155592 0.000014343 -0.000293704 17 6 -0.001155899 -0.000014470 -0.000293464 18 1 0.000271392 -0.000023209 -0.000704994 19 1 0.000271423 0.000023270 -0.000705023 20 1 -0.000243300 0.000005286 0.000275739 21 1 -0.000243347 -0.000005316 0.000275780 22 8 -0.000782466 -0.000368306 0.000943357 23 8 -0.000782419 0.000367997 0.000943288 ------------------------------------------------------------------- Cartesian Forces: Max 0.010627682 RMS 0.002816581 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000191( 1) 3 H 1 -0.000396( 2) 2 -0.001667( 23) 4 C 1 0.003913( 3) 3 -0.001423( 24) 2 0.000000( 44) 0 5 H 4 0.000012( 4) 1 -0.000579( 25) 3 0.001968( 45) 0 6 C 4 0.000131( 5) 1 -0.000335( 26) 3 0.000051( 46) 0 7 H 6 -0.000012( 6) 4 -0.000018( 27) 1 -0.000272( 47) 0 8 C 1 -0.001970( 7) 4 0.010264( 28) 6 -0.003763( 48) 0 9 H 8 0.000012( 8) 1 -0.000579( 29) 4 -0.001968( 49) 0 10 C 8 0.000131( 9) 1 -0.000336( 30) 4 0.003715( 50) 0 11 H 10 -0.000012( 10) 8 -0.000018( 31) 1 0.000272( 51) 0 12 C 4 0.027205( 11) 1 0.051579( 32) 8 0.040383( 52) 0 13 C 12 -0.007416( 12) 4 0.099227( 33) 1 0.025223( 53) 0 14 C 13 -0.000782( 13) 12 -0.017008( 34) 4 -0.032712( 54) 0 15 C 14 0.002968( 14) 13 -0.000813( 35) 12 0.001365( 55) 0 16 C 15 0.002065( 15) 14 0.006384( 36) 13 0.005957( 56) 0 17 C 16 0.000020( 16) 15 0.003145( 37) 14 0.001478( 57) 0 18 H 13 0.000145( 17) 12 -0.000487( 38) 4 0.001322( 58) 0 19 H 14 0.000145( 18) 13 -0.000119( 39) 12 0.001322( 59) 0 20 H 16 0.000061( 19) 15 0.000075( 40) 14 -0.000677( 60) 0 21 H 17 0.000061( 20) 16 -0.000069( 41) 15 -0.000625( 61) 0 22 O 15 -0.000437( 21) 14 0.000418( 42) 13 -0.002303( 62) 0 23 O 12 -0.000436( 22) 4 -0.001760( 43) 1 0.002095( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.099226507 RMS 0.016531192 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 = 0.000000111 at pt 15 Maximum DWI gradient std dev = 0.003435053 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 2.99332 # 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 1.237429 -0.000104 2.227157 2 1 0 1.416210 -0.000131 3.325758 3 1 0 2.234446 -0.000084 1.765673 4 6 0 0.355820 -1.180219 1.864120 5 1 0 0.714592 -2.192189 1.900765 6 6 0 -0.895629 -0.735154 1.580311 7 1 0 -1.770434 -1.320742 1.359499 8 6 0 0.355799 1.180014 1.864183 9 1 0 0.714549 2.191990 1.900889 10 6 0 -0.895643 0.734941 1.580351 11 1 0 -1.770458 1.320525 1.359570 12 6 0 -0.036977 -1.462375 -1.105963 13 6 0 1.108368 -0.669705 -0.564263 14 6 0 1.108368 0.669772 -0.564193 15 6 0 -0.036977 1.462501 -1.105810 16 6 0 -1.164533 0.667189 -1.691921 17 6 0 -1.164530 -0.667000 -1.691994 18 1 0 1.953562 -1.266253 -0.212286 19 1 0 1.953565 1.266283 -0.212159 20 1 0 -1.971940 1.264068 -2.123585 21 1 0 -1.971935 -1.263834 -2.123726 22 8 0 -0.036630 2.673621 -1.115792 23 8 0 -0.036635 -2.673494 -1.116070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113053 0.000000 3 H 1.098640 1.761640 0.000000 4 C 1.517136 2.157179 2.220731 0.000000 5 H 2.277087 2.707026 2.670867 1.074311 0.000000 6 C 2.347050 2.988552 3.220568 1.358218 2.195098 7 H 3.397669 3.970503 4.236529 2.189828 2.688446 8 C 1.517136 2.157178 2.220732 2.360233 3.391434 9 H 2.277088 2.707023 2.670872 3.391435 4.384179 10 C 2.347051 2.988552 3.220569 2.305324 3.356130 11 H 3.397670 3.970503 4.236530 3.321047 4.336765 12 C 3.856428 4.887747 3.942582 3.009202 3.184007 13 C 2.873508 3.959212 2.673022 2.593067 2.923933 14 C 2.873504 3.959199 2.673020 3.144121 3.797618 15 C 3.856423 4.887724 3.942580 3.994839 4.791775 16 C 4.644768 5.681783 4.894207 4.286002 4.961305 17 C 4.644772 5.681793 4.894209 3.901385 4.331884 18 H 2.840222 3.795994 2.365249 2.621382 2.618662 19 H 2.840220 3.795974 2.365249 3.584563 4.237987 20 H 5.552220 6.540115 5.866694 5.224442 5.946307 21 H 5.552226 6.540134 5.866697 4.618262 4.927047 22 O 4.466245 5.383964 4.539750 4.887328 5.774086 23 O 4.466253 5.384001 4.539755 3.356400 3.145996 6 7 8 9 10 6 C 0.000000 7 H 1.075619 0.000000 8 C 2.305325 3.321047 0.000000 9 H 3.356131 4.336765 1.074311 0.000000 10 C 1.470094 2.244965 1.358218 2.195098 0.000000 11 H 2.244965 2.641267 2.189828 2.688446 1.075619 12 C 2.912422 3.017190 3.994779 4.791694 3.575162 13 C 2.935896 3.523097 3.144070 3.797548 3.253991 14 C 3.254031 3.993775 2.593013 2.923845 2.935877 15 C 3.575222 4.102324 3.009141 3.183895 2.912406 16 C 3.570206 3.691903 3.901317 4.331772 3.283999 17 C 3.284042 3.179010 4.285937 4.961207 3.570151 18 H 3.407838 4.042477 3.584522 4.237937 3.916158 19 H 3.916197 4.799060 2.621354 2.618600 3.407844 20 H 4.344443 4.342088 4.618195 4.926932 3.893267 21 H 3.893305 3.489512 5.224381 5.946213 4.344386 22 O 4.430192 5.008800 3.356355 3.145887 3.430098 23 O 3.430088 3.311259 4.887273 5.774015 4.430125 11 12 13 14 15 11 H 0.000000 12 C 4.102236 0.000000 13 C 3.993719 1.494517 0.000000 14 C 3.523064 2.480197 1.339477 0.000000 15 C 3.017152 2.924876 2.480200 1.494518 0.000000 16 C 3.178928 2.479873 2.867922 2.537292 1.499142 17 C 3.691808 1.499143 2.537292 2.867919 2.479871 18 H 4.799008 2.190746 1.092753 2.141585 3.493813 19 H 4.042477 3.493811 2.141584 1.092754 2.190746 20 H 3.489434 3.494728 3.957179 3.503311 2.195295 21 H 4.341987 2.195295 3.503310 3.957176 3.494727 22 O 3.311260 4.136008 3.576736 2.372909 1.211162 23 O 5.008704 1.211162 2.372908 3.576734 4.136008 16 17 18 19 20 16 C 0.000000 17 C 1.334189 0.000000 18 H 3.956012 3.503018 0.000000 19 H 3.503018 3.956009 2.532536 0.000000 20 H 1.092934 2.137102 5.046301 4.366135 0.000000 21 H 2.137102 1.092934 4.366135 5.046298 2.527903 22 O 2.372732 3.572662 4.505530 2.599621 2.597674 23 O 3.572663 2.372731 2.599622 4.505529 4.501654 21 22 23 21 H 0.000000 22 O 4.501654 0.000000 23 O 2.597671 5.347115 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0423413 0.9802173 0.6600321 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.9296400293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000057 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000069 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(RPM6) = 0.186446269879E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.07D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=9.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.55D-07 Max=5.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.12D-07 Max=8.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.87D-08 Max=3.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.64D-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 -0.001257666 -0.000000168 0.004704284 2 1 0.000564667 -0.000000057 0.000194558 3 1 -0.000458751 0.000000042 -0.000244083 4 6 -0.002309284 -0.000202943 0.008407674 5 1 -0.000249001 -0.000012707 0.001023674 6 6 -0.000338977 -0.000208107 0.001626434 7 1 0.000030959 0.000010196 -0.000117915 8 6 -0.002309635 0.000202446 0.008408920 9 1 -0.000249033 0.000012646 0.001023795 10 6 -0.000339174 0.000207997 0.001627221 11 1 0.000030928 -0.000010188 -0.000117801 12 6 0.001072578 0.000214591 -0.003800341 13 6 0.004048511 0.000136908 -0.009485143 14 6 0.004048804 -0.000135982 -0.009485558 15 6 0.001072917 -0.000214337 -0.003800609 16 6 -0.000983806 0.000010044 -0.000291714 17 6 -0.000984086 -0.000010153 -0.000291473 18 1 0.000276953 -0.000018068 -0.000703772 19 1 0.000276976 0.000018131 -0.000703789 20 1 -0.000216090 0.000004155 0.000261737 21 1 -0.000216131 -0.000004183 0.000261778 22 8 -0.000755841 -0.000391271 0.000751083 23 8 -0.000755817 0.000391007 0.000751040 ------------------------------------------------------------------- Cartesian Forces: Max 0.009485558 RMS 0.002509260 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000195( 1) 3 H 1 -0.000375( 2) 2 -0.001422( 23) 4 C 1 0.003518( 3) 3 -0.001163( 24) 2 0.000000( 44) 0 5 H 4 0.000001( 4) 1 -0.000506( 25) 3 0.001754( 45) 0 6 C 4 0.000133( 5) 1 -0.000620( 26) 3 -0.000104( 46) 0 7 H 6 -0.000016( 6) 4 -0.000024( 27) 1 -0.000200( 47) 0 8 C 1 -0.001908( 7) 4 0.008819( 28) 6 -0.003708( 48) 0 9 H 8 0.000001( 8) 1 -0.000506( 29) 4 -0.001755( 49) 0 10 C 8 0.000133( 9) 1 -0.000621( 30) 4 0.003814( 50) 0 11 H 10 -0.000016( 10) 8 -0.000024( 31) 1 0.000200( 51) 0 12 C 4 0.024802( 11) 1 0.046904( 32) 8 0.036826( 52) 0 13 C 12 -0.006802( 12) 4 0.089879( 33) 1 0.022680( 53) 0 14 C 13 -0.000725( 13) 12 -0.016110( 34) 4 -0.030314( 54) 0 15 C 14 0.002652( 14) 13 -0.001362( 35) 12 0.000571( 55) 0 16 C 15 0.001783( 15) 14 0.005517( 36) 13 0.005066( 56) 0 17 C 16 0.000014( 16) 15 0.002710( 37) 14 0.001242( 57) 0 18 H 13 0.000148( 17) 12 -0.000473( 38) 4 0.001327( 58) 0 19 H 14 0.000148( 18) 13 -0.000134( 39) 12 0.001321( 59) 0 20 H 16 0.000046( 19) 15 0.000058( 40) 14 -0.000628( 60) 0 21 H 17 0.000046( 20) 16 -0.000052( 41) 15 -0.000580( 61) 0 22 O 15 -0.000447( 21) 14 0.000598( 42) 13 -0.001957( 62) 0 23 O 12 -0.000447( 22) 4 -0.001334( 43) 1 0.001959( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.089879116 RMS 0.015020842 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 = 0.000000225 at pt 68 Maximum DWI gradient std dev = 0.003418251 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 3.29272 # 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 1.234635 -0.000105 2.237235 2 1 0 1.429723 -0.000133 3.332473 3 1 0 2.224544 -0.000083 1.759821 4 6 0 0.351076 -1.180593 1.881533 5 1 0 0.708534 -2.192614 1.925925 6 6 0 -0.896367 -0.735578 1.583904 7 1 0 -1.769893 -1.320613 1.356839 8 6 0 0.351053 1.180387 1.881599 9 1 0 0.708491 2.192413 1.926052 10 6 0 -0.896381 0.735365 1.583945 11 1 0 -1.769918 1.320396 1.356912 12 6 0 -0.034735 -1.461874 -1.113936 13 6 0 1.116813 -0.669288 -0.584089 14 6 0 1.116813 0.669357 -0.584020 15 6 0 -0.034735 1.462001 -1.113783 16 6 0 -1.166527 0.667189 -1.692562 17 6 0 -1.166525 -0.667000 -1.692635 18 1 0 1.960641 -1.266616 -0.230404 19 1 0 1.960644 1.266647 -0.230277 20 1 0 -1.977529 1.264304 -2.117112 21 1 0 -1.977526 -1.264071 -2.117252 22 8 0 -0.037849 2.673028 -1.114708 23 8 0 -0.037854 -2.672901 -1.114986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112478 0.000000 3 H 1.099019 1.762094 0.000000 4 C 1.516823 2.159211 2.217724 0.000000 5 H 2.276136 2.702862 2.670780 1.074213 0.000000 6 C 2.347112 3.001511 3.211228 1.357474 2.194457 7 H 3.397944 3.985516 4.226313 2.189387 2.688279 8 C 1.516824 2.159210 2.217726 2.360980 3.392181 9 H 2.276136 2.702860 2.670784 3.392182 4.385027 10 C 2.347112 3.001511 3.211229 2.305558 3.356451 11 H 3.397945 3.985516 4.226314 3.320961 4.336789 12 C 3.870196 4.904271 3.936960 3.033283 3.213594 13 C 2.901992 3.985617 2.677465 2.631935 2.964352 14 C 2.901989 3.985605 2.677463 3.176101 3.828497 15 C 3.870190 4.904250 3.936957 4.012987 4.811287 16 C 4.653404 5.695333 4.885035 4.300183 4.978733 17 C 4.653408 5.695343 4.885037 3.916832 4.351704 18 H 2.867120 3.818370 2.373762 2.656761 2.659886 19 H 2.867118 3.818350 2.373761 3.611016 4.264209 20 H 5.556714 6.550279 5.855486 5.233458 5.959142 21 H 5.556720 6.550296 5.855489 4.628135 4.942104 22 O 4.472178 5.392308 4.530659 4.896848 5.785932 23 O 4.472187 5.392343 4.530664 3.370071 3.167793 6 7 8 9 10 6 C 0.000000 7 H 1.075580 0.000000 8 C 2.305559 3.320961 0.000000 9 H 3.356451 4.336789 1.074214 0.000000 10 C 1.470942 2.245360 1.357474 2.194457 0.000000 11 H 2.245360 2.641008 2.189388 2.688280 1.075580 12 C 2.923740 3.022491 4.012930 4.811208 3.584530 13 C 2.959305 3.538996 3.176052 3.828429 3.275114 14 C 3.275154 4.007491 2.631885 2.964269 2.959288 15 C 3.584589 4.105811 3.033225 3.213485 2.923726 16 C 3.574350 3.689750 3.916766 4.351594 3.288332 17 C 3.288374 3.176563 4.300121 4.978637 3.574295 18 H 3.425815 4.054520 3.610977 4.264160 3.932221 19 H 3.932260 4.809340 2.656736 2.659828 3.425822 20 H 4.343497 4.335118 4.628070 4.941990 3.891849 21 H 3.891884 3.480749 5.233399 5.959050 4.343440 22 O 4.431496 5.005765 3.370027 3.167687 3.431377 23 O 3.431367 3.307349 4.896795 5.785864 4.431430 11 12 13 14 15 11 H 0.000000 12 C 4.105725 0.000000 13 C 4.007436 1.494989 0.000000 14 C 3.538967 2.479721 1.338645 0.000000 15 C 3.022457 2.923875 2.479723 1.494990 0.000000 16 C 3.176485 2.479652 2.868541 2.538211 1.499222 17 C 3.689657 1.499222 2.538211 2.868538 2.479650 18 H 4.809290 2.190954 1.092676 2.141280 3.493885 19 H 4.054522 3.493883 2.141280 1.092676 2.190954 20 H 3.480674 3.494690 3.957764 3.504182 2.195497 21 H 4.335018 2.195497 3.504181 3.957761 3.494689 22 O 3.307353 4.134903 3.575735 2.372672 1.211032 23 O 5.005671 1.211032 2.372672 3.575733 4.134903 16 17 18 19 20 16 C 0.000000 17 C 1.334189 0.000000 18 H 3.956854 3.503831 0.000000 19 H 3.503830 3.956851 2.533264 0.000000 20 H 1.092938 2.137252 5.047218 4.366848 0.000000 21 H 2.137252 1.092938 4.366847 5.047216 2.528375 22 O 2.373019 3.572632 4.505192 2.598865 2.598399 23 O 3.572632 2.373018 2.598866 4.505191 4.502020 21 22 23 21 H 0.000000 22 O 4.502020 0.000000 23 O 2.598397 5.345929 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0404895 0.9726854 0.6575297 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.3731360770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000055 0.000000 0.000232 Rot= 1.000000 0.000000 -0.000070 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(RPM6) = 0.168582710638E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.05D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.79D-05 Max=9.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=1.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.56D-07 Max=5.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.12D-07 Max=8.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=3.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.54D-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 -0.001171765 -0.000000165 0.004473562 2 1 0.000448365 -0.000000046 0.000197015 3 1 -0.000405267 0.000000032 -0.000153242 4 6 -0.001997303 -0.000130335 0.007320021 5 1 -0.000223384 -0.000005416 0.000895788 6 6 -0.000310171 -0.000146967 0.001626496 7 1 0.000029767 0.000007664 -0.000080579 8 6 -0.001997587 0.000129882 0.007321045 9 1 -0.000223414 0.000005360 0.000895898 10 6 -0.000310337 0.000146855 0.001627169 11 1 0.000029739 -0.000007658 -0.000080477 12 6 0.000968564 0.000191403 -0.003408427 13 6 0.003538197 0.000090022 -0.008440726 14 6 0.003538403 -0.000089195 -0.008440996 15 6 0.000968841 -0.000191163 -0.003408639 16 6 -0.000826114 0.000006590 -0.000286489 17 6 -0.000826356 -0.000006681 -0.000286258 18 1 0.000272902 -0.000013987 -0.000687376 19 1 0.000272918 0.000014050 -0.000687386 20 1 -0.000186240 0.000002867 0.000238003 21 1 -0.000186278 -0.000002892 0.000238046 22 8 -0.000701744 -0.000399577 0.000563787 23 8 -0.000701735 0.000399356 0.000563767 ------------------------------------------------------------------- Cartesian Forces: Max 0.008440996 RMS 0.002225477 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000197( 1) 3 H 1 -0.000348( 2) 2 -0.001204( 23) 4 C 1 0.003170( 3) 3 -0.000932( 24) 2 0.000000( 44) 0 5 H 4 -0.000006( 4) 1 -0.000437( 25) 3 0.001539( 45) 0 6 C 4 0.000123( 5) 1 -0.000824( 26) 3 -0.000215( 46) 0 7 H 6 -0.000018( 6) 4 -0.000025( 27) 1 -0.000138( 47) 0 8 C 1 -0.001805( 7) 4 0.007632( 28) 6 -0.003652( 48) 0 9 H 8 -0.000006( 8) 1 -0.000437( 29) 4 -0.001539( 49) 0 10 C 8 0.000123( 9) 1 -0.000825( 30) 4 0.003869( 50) 0 11 H 10 -0.000018( 10) 8 -0.000025( 31) 1 0.000138( 51) 0 12 C 4 0.022489( 11) 1 0.042379( 32) 8 0.033468( 52) 0 13 C 12 -0.006207( 12) 4 0.080959( 33) 1 0.020358( 53) 0 14 C 13 -0.000667( 13) 12 -0.015093( 34) 4 -0.028007( 54) 0 15 C 14 0.002348( 14) 13 -0.001741( 35) 12 -0.000182( 55) 0 16 C 15 0.001524( 15) 14 0.004724( 36) 13 0.004163( 56) 0 17 C 16 0.000010( 16) 15 0.002311( 37) 14 0.001005( 57) 0 18 H 13 0.000145( 17) 12 -0.000454( 38) 4 0.001300( 58) 0 19 H 14 0.000145( 18) 13 -0.000140( 39) 12 0.001291( 59) 0 20 H 16 0.000034( 19) 15 0.000044( 40) 14 -0.000562( 60) 0 21 H 17 0.000034( 20) 16 -0.000039( 41) 15 -0.000518( 61) 0 22 O 15 -0.000443( 21) 14 0.000717( 42) 13 -0.001593( 62) 0 23 O 12 -0.000442( 22) 4 -0.000933( 43) 1 0.001764( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.080958750 RMS 0.013580566 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 = 0.000000291 at pt 68 Maximum DWI gradient std dev = 0.003405818 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 3.59212 # 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 1.231701 -0.000105 2.247986 2 1 0 1.441714 -0.000134 3.339876 3 1 0 2.214740 -0.000082 1.755733 4 6 0 0.346464 -1.180869 1.898613 5 1 0 0.702482 -2.192943 1.950627 6 6 0 -0.897136 -0.735919 1.587938 7 1 0 -1.769324 -1.320518 1.354862 8 6 0 0.346441 1.180662 1.898682 9 1 0 0.702438 2.192741 1.950757 10 6 0 -0.897151 0.735706 1.587980 11 1 0 -1.769350 1.320301 1.354938 12 6 0 -0.032481 -1.461366 -1.121945 13 6 0 1.125131 -0.668940 -0.603973 14 6 0 1.125132 0.669011 -0.603904 15 6 0 -0.032480 1.461493 -1.121793 16 6 0 -1.168407 0.667181 -1.693270 17 6 0 -1.168406 -0.666992 -1.693343 18 1 0 1.968406 -1.266894 -0.250221 19 1 0 1.968409 1.266927 -0.250095 20 1 0 -1.982963 1.264543 -2.110615 21 1 0 -1.982961 -1.264310 -2.110754 22 8 0 -0.039103 2.672358 -1.113822 23 8 0 -0.039107 -2.672231 -1.114100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111903 0.000000 3 H 1.099399 1.762690 0.000000 4 C 1.516546 2.161237 2.214752 0.000000 5 H 2.275310 2.699053 2.670870 1.074127 0.000000 6 C 2.347134 3.013451 3.202090 1.356849 2.193910 7 H 3.398134 3.999307 4.216279 2.189001 2.688100 8 C 1.516546 2.161236 2.214754 2.361531 3.392739 9 H 2.275311 2.699052 2.670874 3.392739 4.385684 10 C 2.347134 3.013451 3.202091 2.305717 3.356683 11 H 3.398134 3.999307 4.216280 3.320858 4.336782 12 C 3.884569 4.921005 3.932732 3.057131 3.242850 13 C 2.931275 4.012664 2.683809 2.670456 3.004530 14 C 2.931272 4.012653 2.683807 3.207955 3.859410 15 C 3.884564 4.920984 3.932729 4.030946 4.830615 16 C 4.662542 5.708817 4.877145 4.314134 4.995851 17 C 4.662545 5.708827 4.877147 3.932054 4.371185 18 H 2.896296 3.843290 2.385235 2.693620 2.702566 19 H 2.896294 3.843272 2.385233 3.638593 4.291440 20 H 5.561548 6.560158 5.845395 5.242155 5.971559 21 H 5.561554 6.560175 5.845398 4.637694 4.956690 22 O 4.478701 5.400968 4.522841 4.906199 5.797582 23 O 4.478709 5.401003 4.522848 3.383677 3.189392 6 7 8 9 10 6 C 0.000000 7 H 1.075542 0.000000 8 C 2.305717 3.320859 0.000000 9 H 3.356683 4.336783 1.074127 0.000000 10 C 1.471625 2.245682 1.356850 2.193910 0.000000 11 H 2.245682 2.640819 2.189001 2.688101 1.075542 12 C 2.935535 3.028371 4.030891 4.830538 3.594228 13 C 2.983039 3.555201 3.207907 3.859344 3.296561 14 C 3.296599 4.021550 2.670409 3.004450 2.983024 15 C 3.594286 4.109748 3.057076 3.242744 2.935522 16 C 3.578911 3.688246 3.931990 4.371079 3.293157 17 C 3.293196 3.174862 4.314073 4.995757 3.578858 18 H 3.445590 4.068143 3.638556 4.291393 3.949786 19 H 3.949824 4.820934 2.693597 2.702511 3.445599 20 H 4.342829 4.328708 4.637631 4.956579 3.890793 21 H 3.890826 3.472649 5.242096 5.971468 4.342773 22 O 4.433067 5.003112 3.383634 3.189289 3.433163 23 O 3.433151 3.304020 4.906148 5.797516 4.433003 11 12 13 14 15 11 H 0.000000 12 C 4.109663 0.000000 13 C 4.021496 1.495426 0.000000 14 C 3.555175 2.479302 1.337950 0.000000 15 C 3.028341 2.922859 2.479303 1.495427 0.000000 16 C 3.174787 2.479406 2.869164 2.539102 1.499282 17 C 3.688155 1.499283 2.539102 2.869162 2.479405 18 H 4.820885 2.191180 1.092613 2.141012 3.493892 19 H 4.068147 3.493890 2.141011 1.092613 2.191181 20 H 3.472579 3.494628 3.958355 3.505009 2.195665 21 H 4.328610 2.195665 3.505009 3.958353 3.494627 22 O 3.304027 4.133737 3.574865 2.372522 1.210909 23 O 5.003019 1.210909 2.372521 3.574864 4.133737 16 17 18 19 20 16 C 0.000000 17 C 1.334174 0.000000 18 H 3.957605 3.504578 0.000000 19 H 3.504578 3.957603 2.533822 0.000000 20 H 1.092941 2.137393 5.048025 4.367481 0.000000 21 H 2.137393 1.092941 4.367481 5.048023 2.528852 22 O 2.373146 3.572454 4.504843 2.598339 2.598872 23 O 3.572455 2.373146 2.598340 4.504842 4.502200 21 22 23 21 H 0.000000 22 O 4.502200 0.000000 23 O 2.598870 5.344590 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0386902 0.9650630 0.6549693 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.8128252869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000052 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000068 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(RPM6) = 0.152754985484E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.03D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.81D-05 Max=9.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=1.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.56D-07 Max=5.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.11D-07 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=2.44D-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 -0.001089239 -0.000000157 0.004196166 2 1 0.000346583 -0.000000039 0.000197888 3 1 -0.000352406 0.000000024 -0.000078291 4 6 -0.001720888 -0.000086234 0.006347095 5 1 -0.000196965 -0.000000683 0.000774200 6 6 -0.000282606 -0.000104833 0.001609175 7 1 0.000027349 0.000006123 -0.000048975 8 6 -0.001721119 0.000085821 0.006347933 9 1 -0.000196991 0.000000632 0.000774301 10 6 -0.000282747 0.000104724 0.001609750 11 1 0.000027323 -0.000006118 -0.000048887 12 6 0.000853653 0.000167341 -0.003010859 13 6 0.003075477 0.000055929 -0.007489824 14 6 0.003075624 -0.000055198 -0.007489992 15 6 0.000853857 -0.000167121 -0.003011033 16 6 -0.000686531 0.000004001 -0.000278991 17 6 -0.000686740 -0.000004070 -0.000278777 18 1 0.000261919 -0.000010651 -0.000660761 19 1 0.000261930 0.000010714 -0.000660764 20 1 -0.000156546 0.000001722 0.000208714 21 1 -0.000156577 -0.000001744 0.000208754 22 8 -0.000627176 -0.000393858 0.000391591 23 8 -0.000627183 0.000393677 0.000391588 ------------------------------------------------------------------- Cartesian Forces: Max 0.007489992 RMS 0.001965888 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000198( 1) 3 H 1 -0.000318( 2) 2 -0.001017( 23) 4 C 1 0.002856( 3) 3 -0.000736( 24) 2 0.000000( 44) 0 5 H 4 -0.000010( 4) 1 -0.000373( 25) 3 0.001332( 45) 0 6 C 4 0.000111( 5) 1 -0.000963( 26) 3 -0.000287( 46) 0 7 H 6 -0.000019( 6) 4 -0.000024( 27) 1 -0.000086( 47) 0 8 C 1 -0.001678( 7) 4 0.006633( 28) 6 -0.003590( 48) 0 9 H 8 -0.000010( 8) 1 -0.000373( 29) 4 -0.001332( 49) 0 10 C 8 0.000111( 9) 1 -0.000964( 30) 4 0.003879( 50) 0 11 H 10 -0.000019( 10) 8 -0.000024( 31) 1 0.000085( 51) 0 12 C 4 0.020294( 11) 1 0.038062( 32) 8 0.030342( 52) 0 13 C 12 -0.005638( 12) 4 0.072563( 33) 1 0.018264( 53) 0 14 C 13 -0.000606( 13) 12 -0.013981( 34) 4 -0.025806( 54) 0 15 C 14 0.002064( 14) 13 -0.001953( 35) 12 -0.000861( 55) 0 16 C 15 0.001295( 15) 14 0.004026( 36) 13 0.003303( 56) 0 17 C 16 0.000006( 16) 15 0.001959( 37) 14 0.000783( 57) 0 18 H 13 0.000137( 17) 12 -0.000432( 38) 4 0.001251( 58) 0 19 H 14 0.000137( 18) 13 -0.000139( 39) 12 0.001241( 59) 0 20 H 16 0.000025( 19) 15 0.000033( 40) 14 -0.000486( 60) 0 21 H 17 0.000025( 20) 16 -0.000029( 41) 15 -0.000449( 61) 0 22 O 15 -0.000425( 21) 14 0.000778( 42) 13 -0.001234( 62) 0 23 O 12 -0.000425( 22) 4 -0.000575( 43) 1 0.001530( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.072563174 RMS 0.012224899 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 = 0.000000325 at pt 68 Maximum DWI gradient std dev = 0.003376953 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 3.89152 # 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 1.228625 -0.000106 2.259353 2 1 0 1.452115 -0.000135 3.347990 3 1 0 2.205123 -0.000082 1.753431 4 6 0 0.341979 -1.181081 1.915368 5 1 0 0.696499 -2.193196 1.974706 6 6 0 -0.897940 -0.736198 1.592436 7 1 0 -1.768760 -1.320443 1.353600 8 6 0 0.341955 1.180874 1.915438 9 1 0 0.696455 2.192992 1.974839 10 6 0 -0.897955 0.735984 1.592480 11 1 0 -1.768787 1.320226 1.353679 12 6 0 -0.030257 -1.460858 -1.129915 13 6 0 1.133313 -0.668648 -0.623937 14 6 0 1.133314 0.668720 -0.623869 15 6 0 -0.030256 1.460986 -1.129763 16 6 0 -1.170170 0.667167 -1.694048 17 6 0 -1.170170 -0.666978 -1.694120 18 1 0 1.976784 -1.267104 -0.271657 19 1 0 1.976787 1.267138 -0.271531 20 1 0 -1.988153 1.264777 -2.104281 21 1 0 -1.988151 -1.264545 -2.104419 22 8 0 -0.040349 2.671624 -1.113160 23 8 0 -0.040354 -2.671498 -1.113438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111341 0.000000 3 H 1.099776 1.763417 0.000000 4 C 1.516302 2.163202 2.211852 0.000000 5 H 2.274605 2.695622 2.671078 1.074049 0.000000 6 C 2.347102 3.024321 3.193241 1.356321 2.193447 7 H 3.398234 4.011838 4.206539 2.188658 2.687931 8 C 1.516302 2.163202 2.211854 2.361955 3.393163 9 H 2.274605 2.695621 2.671081 3.393164 4.386187 10 C 2.347102 3.024321 3.193241 2.305826 3.356855 11 H 3.398235 4.011838 4.206540 3.320748 4.336755 12 C 3.899451 4.937892 3.929946 3.080679 3.271569 13 C 2.961316 4.040390 2.692143 2.708665 3.044338 14 C 2.961314 4.040379 2.692141 3.239706 3.890239 15 C 3.899446 4.937872 3.929942 4.048691 4.849634 16 C 4.672135 5.722222 4.870620 4.327874 5.012572 17 C 4.672139 5.722231 4.870622 3.947062 4.390225 18 H 2.927634 3.870702 2.399680 2.731861 2.746438 19 H 2.927632 3.870684 2.399678 3.667275 4.319563 20 H 5.566767 6.569834 5.836555 5.250649 5.983566 21 H 5.566772 6.569850 5.836559 4.647059 4.970814 22 O 4.485786 5.409955 4.516360 4.915435 5.808987 23 O 4.485796 5.409989 4.516367 3.397232 3.210663 6 7 8 9 10 6 C 0.000000 7 H 1.075506 0.000000 8 C 2.305826 3.320748 0.000000 9 H 3.356855 4.336756 1.074049 0.000000 10 C 1.472182 2.245943 1.356321 2.193447 0.000000 11 H 2.245943 2.640670 2.188659 2.687932 1.075506 12 C 2.947745 3.034791 4.048638 4.849559 3.604227 13 C 3.007134 3.571767 3.239661 3.890175 3.318364 14 C 3.318402 4.035987 2.708621 3.044262 3.007121 15 C 3.604283 4.114103 3.080626 3.271467 2.947734 16 C 3.583924 3.687419 3.947000 4.390121 3.298500 17 C 3.298537 3.173944 4.327815 5.012481 3.583872 18 H 3.467094 4.083308 3.667239 4.319519 3.968814 19 H 3.968852 4.833814 2.731840 2.746385 3.467103 20 H 4.342601 4.323013 4.646998 4.970706 3.890269 21 H 3.890301 3.465422 5.250592 5.983478 4.342545 22 O 4.434970 5.000891 3.397191 3.210562 3.435503 23 O 3.435490 3.301365 4.915386 5.808924 4.434907 11 12 13 14 15 11 H 0.000000 12 C 4.114020 0.000000 13 C 4.035935 1.495830 0.000000 14 C 3.571743 2.478928 1.337368 0.000000 15 C 3.034764 2.921845 2.478930 1.495830 0.000000 16 C 3.173873 2.479141 2.869769 2.539946 1.499324 17 C 3.687330 1.499324 2.539946 2.869767 2.479140 18 H 4.833766 2.191429 1.092563 2.140773 3.493856 19 H 4.083314 3.493854 2.140773 1.092563 2.191429 20 H 3.465355 3.494543 3.958926 3.505775 2.195802 21 H 4.322916 2.195802 3.505775 3.958925 3.494543 22 O 3.301374 4.132529 3.574107 2.372449 1.210794 23 O 5.000801 1.210794 2.372449 3.574106 4.132529 16 17 18 19 20 16 C 0.000000 17 C 1.334145 0.000000 18 H 3.958272 3.505263 0.000000 19 H 3.505262 3.958270 2.534242 0.000000 20 H 1.092943 2.137523 5.048728 4.368035 0.000000 21 H 2.137523 1.092943 4.368035 5.048726 2.529322 22 O 2.373137 3.572152 4.504501 2.598030 2.599131 23 O 3.572153 2.373136 2.598030 4.504500 4.502216 21 22 23 21 H 0.000000 22 O 4.502216 0.000000 23 O 2.599129 5.343122 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0369362 0.9573616 0.6523485 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2487357088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000047 0.000000 0.000219 Rot= 1.000000 0.000000 -0.000066 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(RPM6) = 0.138786186584E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.07D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=9.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.55D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.11D-07 Max=8.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=2.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.34D-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 -0.001006651 -0.000000151 0.003888095 2 1 0.000260802 -0.000000033 0.000196440 3 1 -0.000301874 0.000000019 -0.000019052 4 6 -0.001478140 -0.000059324 0.005483486 5 1 -0.000171337 0.000002131 0.000662544 6 6 -0.000259996 -0.000075357 0.001575839 7 1 0.000023993 0.000005131 -0.000022604 8 6 -0.001478328 0.000058953 0.005484179 9 1 -0.000171361 -0.000002178 0.000662633 10 6 -0.000260116 0.000075249 0.001576322 11 1 0.000023971 -0.000005127 -0.000022531 12 6 0.000739150 0.000143926 -0.002628298 13 6 0.002659026 0.000031014 -0.006627077 14 6 0.002659123 -0.000030371 -0.006627165 15 6 0.000739292 -0.000143731 -0.002628439 16 6 -0.000566201 0.000002210 -0.000269555 17 6 -0.000566375 -0.000002260 -0.000269360 18 1 0.000245745 -0.000007788 -0.000626907 19 1 0.000245752 0.000007848 -0.000626905 20 1 -0.000129032 0.000000837 0.000177690 21 1 -0.000129058 -0.000000856 0.000177726 22 8 -0.000539182 -0.000376327 0.000241465 23 8 -0.000539203 0.000376185 0.000241475 ------------------------------------------------------------------- Cartesian Forces: Max 0.006627165 RMS 0.001730407 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000196( 1) 3 H 1 -0.000285( 2) 2 -0.000863( 23) 4 C 1 0.002568( 3) 3 -0.000575( 24) 2 0.000000( 44) 0 5 H 4 -0.000012( 4) 1 -0.000316( 25) 3 0.001142( 45) 0 6 C 4 0.000103( 5) 1 -0.001049( 26) 3 -0.000326( 46) 0 7 H 6 -0.000019( 6) 4 -0.000021( 27) 1 -0.000042( 47) 0 8 C 1 -0.001539( 7) 4 0.005777( 28) 6 -0.003520( 48) 0 9 H 8 -0.000012( 8) 1 -0.000316( 29) 4 -0.001142( 49) 0 10 C 8 0.000103( 9) 1 -0.001050( 30) 4 0.003847( 50) 0 11 H 10 -0.000019( 10) 8 -0.000021( 31) 1 0.000042( 51) 0 12 C 4 0.018232( 11) 1 0.033987( 32) 8 0.027461( 52) 0 13 C 12 -0.005099( 12) 4 0.064742( 33) 1 0.016393( 53) 0 14 C 13 -0.000543( 13) 12 -0.012801( 34) 4 -0.023711( 54) 0 15 C 14 0.001803( 14) 13 -0.002015( 35) 12 -0.001437( 55) 0 16 C 15 0.001097( 15) 14 0.003426( 36) 13 0.002526( 56) 0 17 C 16 0.000003( 16) 15 0.001656( 37) 14 0.000583( 57) 0 18 H 13 0.000127( 17) 12 -0.000408( 38) 4 0.001186( 58) 0 19 H 14 0.000127( 18) 13 -0.000133( 39) 12 0.001177( 59) 0 20 H 16 0.000018( 19) 15 0.000025( 40) 14 -0.000410( 60) 0 21 H 17 0.000018( 20) 16 -0.000022( 41) 15 -0.000378( 61) 0 22 O 15 -0.000397( 21) 14 0.000785( 42) 13 -0.000900( 62) 0 23 O 12 -0.000397( 22) 4 -0.000275( 43) 1 0.001276( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.064741772 RMS 0.010960715 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 = 0.000000336 at pt 68 Maximum DWI gradient std dev = 0.003324109 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 4.19093 # 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 1.225412 -0.000106 2.271269 2 1 0 1.460925 -0.000137 3.356818 3 1 0 2.195775 -0.000081 1.752886 4 6 0 0.337615 -1.181251 1.931801 5 1 0 0.690634 -2.193387 1.998048 6 6 0 -0.898792 -0.736427 1.597419 7 1 0 -1.768240 -1.320380 1.353087 8 6 0 0.337590 1.181042 1.931874 9 1 0 0.690589 2.193181 1.998185 10 6 0 -0.898807 0.736213 1.597464 11 1 0 -1.768267 1.320163 1.353169 12 6 0 -0.028090 -1.460359 -1.137794 13 6 0 1.141346 -0.668401 -0.643990 14 6 0 1.141347 0.668475 -0.643922 15 6 0 -0.028088 1.460487 -1.137642 16 6 0 -1.171820 0.667147 -1.694899 17 6 0 -1.171820 -0.666958 -1.694970 18 1 0 1.985690 -1.267257 -0.294618 19 1 0 1.985694 1.267294 -0.294492 20 1 0 -1.993045 1.265003 -2.098245 21 1 0 -1.993044 -1.264772 -2.098381 22 8 0 -0.041544 2.670841 -1.112738 23 8 0 -0.041548 -2.670715 -1.113016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110803 0.000000 3 H 1.100148 1.764257 0.000000 4 C 1.516089 2.165070 2.209057 0.000000 5 H 2.274009 2.692573 2.671356 1.073978 0.000000 6 C 2.347016 3.034118 3.184763 1.355869 2.193060 7 H 3.398254 4.023118 4.197194 2.188353 2.687783 8 C 1.516089 2.165070 2.209058 2.362293 3.393492 9 H 2.274009 2.692572 2.671358 3.393492 4.386567 10 C 2.347016 3.034117 3.184764 2.305903 3.356985 11 H 3.398254 4.023118 4.197195 3.320636 4.336715 12 C 3.914755 4.954891 3.928615 3.103877 3.299606 13 C 2.992059 4.068805 2.702496 2.746579 3.083681 14 C 2.992057 4.068795 2.702494 3.271364 3.920893 15 C 3.914750 4.954871 3.928610 4.066202 4.868255 16 C 4.682140 5.735543 4.865502 4.341419 5.028842 17 C 4.682143 5.735552 4.865504 3.961863 4.408753 18 H 2.960992 3.900507 2.417053 2.771370 2.791273 19 H 2.960989 3.900490 2.417050 3.697015 4.348475 20 H 5.572397 6.579376 5.829053 5.259031 5.995182 21 H 5.572403 6.579391 5.829057 4.656319 4.984494 22 O 4.493399 5.419268 4.511233 4.924591 5.820119 23 O 4.493409 5.419301 4.511241 3.410744 3.231510 6 7 8 9 10 6 C 0.000000 7 H 1.075471 0.000000 8 C 2.305903 3.320637 0.000000 9 H 3.356985 4.336715 1.073979 0.000000 10 C 1.472640 2.246154 1.355869 2.193060 0.000000 11 H 2.246154 2.640543 2.188353 2.687784 1.075471 12 C 2.960335 3.041743 4.066150 4.868184 3.614514 13 C 3.031617 3.588743 3.271320 3.920831 3.340551 14 C 3.340587 4.050837 2.746538 3.083608 3.031605 15 C 3.614570 4.118869 3.103826 3.299507 2.960326 16 C 3.589418 3.687302 3.961804 4.408652 3.304385 17 C 3.304421 3.173851 4.341362 5.028753 3.589366 18 H 3.490247 4.099969 3.696981 4.348433 3.989260 19 H 3.989296 4.847947 2.771351 2.791223 3.490257 20 H 4.342930 4.318152 4.656261 4.984389 3.890404 21 H 3.890433 3.459228 5.258975 5.995096 4.342875 22 O 4.437263 4.999162 3.410704 3.231411 3.438442 23 O 3.438429 3.299474 4.924544 5.820058 4.437201 11 12 13 14 15 11 H 0.000000 12 C 4.118787 0.000000 13 C 4.050787 1.496201 0.000000 14 C 3.588721 2.478594 1.336876 0.000000 15 C 3.041718 2.920846 2.478595 1.496202 0.000000 16 C 3.173782 2.478864 2.870337 2.540728 1.499349 17 C 3.687214 1.499349 2.540728 2.870336 2.478863 18 H 4.847901 2.191699 1.092524 2.140558 3.493792 19 H 4.099976 3.493791 2.140558 1.092524 2.191699 20 H 3.459165 3.494440 3.959458 3.506467 2.195911 21 H 4.318056 2.195911 3.506467 3.959457 3.494440 22 O 3.299485 4.131298 3.573442 2.372443 1.210685 23 O 4.999073 1.210685 2.372443 3.573441 4.131298 16 17 18 19 20 16 C 0.000000 17 C 1.334105 0.000000 18 H 3.958861 3.505883 0.000000 19 H 3.505883 3.958860 2.534552 0.000000 20 H 1.092945 2.137643 5.049331 4.368512 0.000000 21 H 2.137643 1.092945 4.368511 5.049330 2.529775 22 O 2.373021 3.571754 4.504178 2.597915 2.599223 23 O 3.571754 2.373020 2.597916 4.504177 4.502099 21 22 23 21 H 0.000000 22 O 4.502099 0.000000 23 O 2.599222 5.341556 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0352196 0.9495926 0.6496667 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6809132334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000042 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000064 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(RPM6) = 0.126499154903E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.11D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.84D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.54D-07 Max=5.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.11D-07 Max=8.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.52D-08 Max=2.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.25D-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 -0.000922776 -0.000000143 0.003561855 2 1 0.000190934 -0.000000028 0.000192155 3 1 -0.000255001 0.000000013 0.000025535 4 6 -0.001266797 -0.000042411 0.004722454 5 1 -0.000147497 0.000003592 0.000562610 6 6 -0.000243472 -0.000054419 0.001528130 7 1 0.000019995 0.000004415 -0.000000995 8 6 -0.001266954 0.000042081 0.004723035 9 1 -0.000147519 -0.000003633 0.000562687 10 6 -0.000243570 0.000054315 0.001528528 11 1 0.000019977 -0.000004412 -0.000000933 12 6 0.000632758 0.000122059 -0.002275070 13 6 0.002286800 0.000012791 -0.005846784 14 6 0.002286857 -0.000012226 -0.005846831 15 6 0.000632871 -0.000121887 -0.002275173 16 6 -0.000464530 0.000001124 -0.000258045 17 6 -0.000464662 -0.000001161 -0.000257880 18 1 0.000225664 -0.000005202 -0.000587697 19 1 0.000225668 0.000005258 -0.000587692 20 1 -0.000104882 0.000000209 0.000147917 21 1 -0.000104902 -0.000000225 0.000147949 22 8 -0.000444467 -0.000350123 0.000117111 23 8 -0.000444492 0.000350012 0.000117135 ------------------------------------------------------------------- Cartesian Forces: Max 0.005846831 RMS 0.001518375 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000192( 1) 3 H 1 -0.000252( 2) 2 -0.000739( 23) 4 C 1 0.002301( 3) 3 -0.000446( 24) 2 0.000000( 44) 0 5 H 4 -0.000013( 4) 1 -0.000266( 25) 3 0.000971( 45) 0 6 C 4 0.000099( 5) 1 -0.001093( 26) 3 -0.000337( 46) 0 7 H 6 -0.000019( 6) 4 -0.000017( 27) 1 -0.000005( 47) 0 8 C 1 -0.001397( 7) 4 0.005031( 28) 6 -0.003438( 48) 0 9 H 8 -0.000013( 8) 1 -0.000266( 29) 4 -0.000971( 49) 0 10 C 8 0.000099( 9) 1 -0.001094( 30) 4 0.003776( 50) 0 11 H 10 -0.000019( 10) 8 -0.000017( 31) 1 0.000005( 51) 0 12 C 4 0.016310( 11) 1 0.030175( 32) 8 0.024822( 52) 0 13 C 12 -0.004591( 12) 4 0.057515( 33) 1 0.014726( 53) 0 14 C 13 -0.000480( 13) 12 -0.011584( 34) 4 -0.021720( 54) 0 15 C 14 0.001565( 14) 13 -0.001954( 35) 12 -0.001893( 55) 0 16 C 15 0.000928( 15) 14 0.002915( 36) 13 0.001859( 56) 0 17 C 16 0.000001( 16) 15 0.001399( 37) 14 0.000413( 57) 0 18 H 13 0.000114( 17) 12 -0.000383( 38) 4 0.001111( 58) 0 19 H 14 0.000114( 18) 13 -0.000124( 39) 12 0.001102( 59) 0 20 H 16 0.000013( 19) 15 0.000020( 40) 14 -0.000339( 60) 0 21 H 17 0.000013( 20) 16 -0.000016( 41) 15 -0.000313( 61) 0 22 O 15 -0.000362( 21) 14 0.000748( 42) 13 -0.000602( 62) 0 23 O 12 -0.000362( 22) 4 -0.000036( 43) 1 0.001018( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.057515233 RMS 0.009790427 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.003253850 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 4.49033 # 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 1.222077 -0.000107 2.283657 2 1 0 1.468198 -0.000138 3.366328 3 1 0 2.186760 -0.000080 1.754020 4 6 0 0.333362 -1.181392 1.947919 5 1 0 0.684917 -2.193528 2.020588 6 6 0 -0.899711 -0.736618 1.602903 7 1 0 -1.767801 -1.320323 1.353356 8 6 0 0.333337 1.181181 1.947994 9 1 0 0.684870 2.193321 2.020727 10 6 0 -0.899727 0.736403 1.602950 11 1 0 -1.767829 1.320106 1.353441 12 6 0 -0.025994 -1.459873 -1.145553 13 6 0 1.149213 -0.668191 -0.664133 14 6 0 1.149215 0.668268 -0.664065 15 6 0 -0.025992 1.460003 -1.145402 16 6 0 -1.173364 0.667124 -1.695824 17 6 0 -1.173364 -0.666936 -1.695894 18 1 0 1.995027 -1.267366 -0.318979 19 1 0 1.995031 1.267405 -0.318852 20 1 0 -1.997620 1.265219 -2.092582 21 1 0 -1.997620 -1.264988 -2.092717 22 8 0 -0.042642 2.670025 -1.112561 23 8 0 -0.042647 -2.669899 -1.112839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110294 0.000000 3 H 1.100513 1.765182 0.000000 4 C 1.515906 2.166818 2.206395 0.000000 5 H 2.273510 2.689890 2.671667 1.073915 0.000000 6 C 2.346884 3.042872 3.176733 1.355481 2.192737 7 H 3.398206 4.033192 4.188333 2.188080 2.687659 8 C 1.515906 2.166818 2.206396 2.362573 3.393751 9 H 2.273510 2.689890 2.671669 3.393751 4.386850 10 C 2.346884 3.042872 3.176734 2.305960 3.357085 11 H 3.398206 4.033192 4.188333 3.320527 4.336666 12 C 3.930405 4.971973 3.928715 3.126701 3.326874 13 C 3.023427 4.097885 2.714837 2.784206 3.122490 14 C 3.023424 4.097876 2.714834 3.302925 3.951305 15 C 3.930399 4.971953 3.928710 4.083470 4.886427 16 C 4.692505 5.748780 4.861792 4.354778 5.044626 17 C 4.692508 5.748789 4.861794 3.976464 4.426729 18 H 2.996183 3.932545 2.437232 2.812001 2.836854 19 H 2.996181 3.932528 2.437228 3.727734 4.378064 20 H 5.578438 6.588834 5.822918 5.267355 6.006422 21 H 5.578443 6.588849 5.822922 4.665534 4.997746 22 O 4.501490 5.428891 4.507437 4.933693 5.830961 23 O 4.501500 5.428924 4.507446 3.424219 3.251867 6 7 8 9 10 6 C 0.000000 7 H 1.075437 0.000000 8 C 2.305960 3.320527 0.000000 9 H 3.357085 4.336667 1.073915 0.000000 10 C 1.473021 2.246324 1.355482 2.192737 0.000000 11 H 2.246324 2.640429 2.188080 2.687659 1.075437 12 C 2.973296 3.049248 4.083420 4.886357 3.625094 13 C 3.056505 3.606177 3.302883 3.951245 3.363139 14 C 3.363174 4.066136 2.784167 3.122421 3.056494 15 C 3.625149 4.124064 3.126652 3.326778 2.973288 16 C 3.595410 3.687926 3.976406 4.426631 3.310828 17 C 3.310861 3.174618 4.354722 5.044540 3.595359 18 H 3.514945 4.118056 3.727702 4.378024 4.011048 19 H 4.011083 4.863284 2.811984 2.836807 3.514955 20 H 4.343888 4.314202 4.665477 4.997644 3.891269 21 H 3.891296 3.454171 5.267300 6.006337 4.343834 22 O 4.439991 4.997979 3.424180 3.251771 3.442017 23 O 3.442003 3.298428 4.933647 5.830903 4.439931 11 12 13 14 15 11 H 0.000000 12 C 4.123984 0.000000 13 C 4.066087 1.496542 0.000000 14 C 3.606157 2.478292 1.336459 0.000000 15 C 3.049226 2.919876 2.478293 1.496542 0.000000 16 C 3.174553 2.478583 2.870857 2.541436 1.499361 17 C 3.687840 1.499361 2.541436 2.870856 2.478583 18 H 4.863238 2.191988 1.092494 2.140365 3.493713 19 H 4.118065 3.493712 2.140365 1.092494 2.191988 20 H 3.454112 3.494325 3.959938 3.507076 2.195999 21 H 4.314107 2.195999 3.507076 3.959937 3.494324 22 O 3.298441 4.130063 3.572855 2.372488 1.210582 23 O 4.997892 1.210582 2.372488 3.572854 4.130063 16 17 18 19 20 16 C 0.000000 17 C 1.334060 0.000000 18 H 3.959376 3.506439 0.000000 19 H 3.506439 3.959375 2.534771 0.000000 20 H 1.092947 2.137752 5.049841 4.368912 0.000000 21 H 2.137752 1.092947 4.368912 5.049840 2.530207 22 O 2.372833 3.571290 4.503878 2.597966 2.599204 23 O 3.571290 2.372833 2.597966 4.503877 4.501885 21 22 23 21 H 0.000000 22 O 4.501885 0.000000 23 O 2.599203 5.339923 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0335325 0.9417683 0.6469244 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1095235460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000037 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000061 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(RPM6) = 0.115722668896E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.52D-07 Max=5.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.10D-07 Max=8.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.46D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.37D-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 -0.000838082 -0.000000131 0.003227753 2 1 0.000135818 -0.000000024 0.000184856 3 1 -0.000212736 0.000000010 0.000057109 4 6 -0.001084199 -0.000031278 0.004056173 5 1 -0.000125980 0.000004150 0.000474905 6 6 -0.000232536 -0.000039328 0.001468003 7 1 0.000015637 0.000003826 0.000016315 8 6 -0.001084329 0.000030984 0.004056657 9 1 -0.000125999 -0.000004187 0.000474973 10 6 -0.000232617 0.000039228 0.001468333 11 1 0.000015621 -0.000003824 0.000016365 12 6 0.000538891 0.000102191 -0.001959307 13 6 0.001956480 -0.000000503 -0.005143232 14 6 0.001956514 0.000000996 -0.005143247 15 6 0.000538968 -0.000102039 -0.001959386 16 6 -0.000379906 0.000000615 -0.000244152 17 6 -0.000380006 -0.000000641 -0.000244015 18 1 0.000202843 -0.000002795 -0.000544544 19 1 0.000202846 0.000002848 -0.000544538 20 1 -0.000084536 -0.000000225 0.000121353 21 1 -0.000084552 0.000000212 0.000121380 22 8 -0.000349055 -0.000318631 0.000019107 23 8 -0.000349085 0.000318548 0.000019137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143247 RMS 0.001328649 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000185( 1) 3 H 1 -0.000220( 2) 2 -0.000642( 23) 4 C 1 0.002052( 3) 3 -0.000348( 24) 2 0.000000( 44) 0 5 H 4 -0.000012( 4) 1 -0.000223( 25) 3 0.000821( 45) 0 6 C 4 0.000100( 5) 1 -0.001103( 26) 3 -0.000327( 46) 0 7 H 6 -0.000017( 6) 4 -0.000012( 27) 1 0.000024( 47) 0 8 C 1 -0.001256( 7) 4 0.004375( 28) 6 -0.003342( 48) 0 9 H 8 -0.000012( 8) 1 -0.000223( 29) 4 -0.000821( 49) 0 10 C 8 0.000100( 9) 1 -0.001104( 30) 4 0.003670( 50) 0 11 H 10 -0.000017( 10) 8 -0.000012( 31) 1 -0.000024( 51) 0 12 C 4 0.014531( 11) 1 0.026640( 32) 8 0.022413( 52) 0 13 C 12 -0.004116( 12) 4 0.050886( 33) 1 0.013243( 53) 0 14 C 13 -0.000417( 13) 12 -0.010362( 34) 4 -0.019826( 54) 0 15 C 14 0.001350( 14) 13 -0.001806( 35) 12 -0.002223( 55) 0 16 C 15 0.000785( 15) 14 0.002481( 36) 13 0.001316( 56) 0 17 C 16 0.000000( 16) 15 0.001182( 37) 14 0.000276( 57) 0 18 H 13 0.000099( 17) 12 -0.000357( 38) 4 0.001026( 58) 0 19 H 14 0.000099( 18) 13 -0.000112( 39) 12 0.001019( 59) 0 20 H 16 0.000009( 19) 15 0.000015( 40) 14 -0.000277( 60) 0 21 H 17 0.000009( 20) 16 -0.000013( 41) 15 -0.000255( 61) 0 22 O 15 -0.000323( 21) 14 0.000677( 42) 13 -0.000348( 62) 0 23 O 12 -0.000323( 22) 4 0.000142( 43) 1 0.000768( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.050886046 RMS 0.008713725 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 = 0.000000321 at pt 68 Maximum DWI gradient std dev = 0.003187859 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 4.78974 # 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 1.218641 -0.000107 2.296433 2 1 0 1.474039 -0.000139 3.376466 3 1 0 2.178128 -0.000080 1.756713 4 6 0 0.329210 -1.181510 1.963729 5 1 0 0.679362 -2.193631 2.042295 6 6 0 -0.900722 -0.736777 1.608899 7 1 0 -1.767485 -1.320271 1.354439 8 6 0 0.329185 1.181299 1.963806 9 1 0 0.679315 2.193423 2.042438 10 6 0 -0.900738 0.736562 1.608947 11 1 0 -1.767513 1.320053 1.354526 12 6 0 -0.023970 -1.459408 -1.153189 13 6 0 1.156901 -0.668013 -0.684357 14 6 0 1.156902 0.668091 -0.684289 15 6 0 -0.023967 1.459537 -1.153038 16 6 0 -1.174809 0.667100 -1.696818 17 6 0 -1.174810 -0.666912 -1.696888 18 1 0 2.004683 -1.267438 -0.344580 19 1 0 2.004687 1.267480 -0.344453 20 1 0 -2.001890 1.265422 -2.087313 21 1 0 -2.001891 -1.265192 -2.087447 22 8 0 -0.043602 2.669189 -1.112626 23 8 0 -0.043607 -2.669063 -1.112904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109820 0.000000 3 H 1.100869 1.766165 0.000000 4 C 1.515748 2.168432 2.203890 0.000000 5 H 2.273094 2.687551 2.671989 1.073856 0.000000 6 C 2.346717 3.050642 3.169209 1.355147 2.192469 7 H 3.398107 4.042130 4.180022 2.187834 2.687557 8 C 1.515748 2.168432 2.203891 2.362810 3.393956 9 H 2.273094 2.687551 2.671990 3.393957 4.387054 10 C 2.346718 3.050642 3.169210 2.306002 3.357162 11 H 3.398107 4.042130 4.180023 3.320422 4.336612 12 C 3.946331 4.989115 3.930191 3.149149 3.353338 13 C 3.055326 4.127580 2.729077 2.821545 3.160726 14 C 3.055324 4.127571 2.729074 3.334382 3.981427 15 C 3.946325 4.989096 3.930185 4.100501 4.904127 16 C 4.703171 5.761928 4.859444 4.367956 5.059911 17 C 4.703174 5.761936 4.859446 3.990865 4.444133 18 H 3.032975 3.966587 2.460023 2.853574 2.882964 19 H 3.032973 3.966570 2.460018 3.759319 4.408213 20 H 5.584856 6.598228 5.818125 5.275647 6.017294 21 H 5.584860 6.598242 5.818129 4.674726 5.010577 22 O 4.509998 5.438795 4.504907 4.942756 5.841509 23 O 4.510008 5.438828 4.504917 3.437656 3.271697 6 7 8 9 10 6 C 0.000000 7 H 1.075403 0.000000 8 C 2.306002 3.320422 0.000000 9 H 3.357163 4.336613 1.073857 0.000000 10 C 1.473339 2.246461 1.355147 2.192469 0.000000 11 H 2.246461 2.640324 2.187834 2.687557 1.075403 12 C 2.986640 3.057352 4.100452 4.904060 3.635987 13 C 3.081812 3.624108 3.334342 3.981371 3.386141 14 C 3.386175 4.081916 2.821508 3.160659 3.081802 15 C 3.636040 4.129725 3.149102 3.353246 2.986634 16 C 3.601911 3.689319 3.990810 4.444038 3.317834 17 C 3.317866 3.176278 4.367901 5.059827 3.601861 18 H 3.541053 4.137476 3.759289 4.408176 4.034074 19 H 4.034108 4.879750 2.853558 2.882920 3.541064 20 H 4.345498 4.311196 4.674671 5.010478 3.892887 21 H 3.892912 3.450298 5.275593 6.017211 4.345444 22 O 4.443192 4.997396 3.437619 3.271604 3.446257 23 O 3.446242 3.298299 4.942712 5.841452 4.443133 11 12 13 14 15 11 H 0.000000 12 C 4.129647 0.000000 13 C 4.081868 1.496851 0.000000 14 C 3.624090 2.478019 1.336104 0.000000 15 C 3.057333 2.918945 2.478019 1.496852 0.000000 16 C 3.176216 2.478306 2.871319 2.542065 1.499364 17 C 3.689235 1.499364 2.542065 2.871319 2.478305 18 H 4.879707 2.192289 1.092472 2.140189 3.493626 19 H 4.137485 3.493625 2.140189 1.092472 2.192289 20 H 3.450242 3.494203 3.960355 3.507599 2.196072 21 H 4.311102 2.196072 3.507599 3.960355 3.494203 22 O 3.298314 4.128842 3.572329 2.372567 1.210485 23 O 4.997311 1.210485 2.372567 3.572329 4.128842 16 17 18 19 20 16 C 0.000000 17 C 1.334012 0.000000 18 H 3.959818 3.506928 0.000000 19 H 3.506928 3.959817 2.534919 0.000000 20 H 1.092949 2.137851 5.050260 4.369236 0.000000 21 H 2.137851 1.092949 4.369236 5.050259 2.530614 22 O 2.372608 3.570792 4.503599 2.598146 2.599128 23 O 3.570792 2.372607 2.598146 4.503598 4.501613 21 22 23 21 H 0.000000 22 O 4.501613 0.000000 23 O 2.599127 5.338251 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0318675 0.9339014 0.6441240 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5348761207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000034 0.000000 0.000183 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(RPM6) = 0.106295782737E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=3.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.50D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.09D-07 Max=8.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=2.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.49D-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 -0.000753937 -0.000000120 0.002894564 2 1 0.000093643 -0.000000022 0.000174734 3 1 -0.000175604 0.000000007 0.000077656 4 6 -0.000927364 -0.000023584 0.003475916 5 1 -0.000106985 0.000004149 0.000399076 6 6 -0.000225872 -0.000028348 0.001397664 7 1 0.000011175 0.000003298 0.000029780 8 6 -0.000927474 0.000023326 0.003476324 9 1 -0.000107002 -0.000004181 0.000399134 10 6 -0.000225938 0.000028252 0.001397935 11 1 0.000011162 -0.000003297 0.000029821 12 6 0.000459127 0.000084519 -0.001683658 13 6 0.001665566 -0.000010129 -0.004510665 14 6 0.001665584 0.000010559 -0.004510663 15 6 0.000459181 -0.000084387 -0.001683716 16 6 -0.000310201 0.000000545 -0.000227640 17 6 -0.000310277 -0.000000561 -0.000227533 18 1 0.000178486 -0.000000568 -0.000498771 19 1 0.000178487 0.000000616 -0.000498766 20 1 -0.000067884 -0.000000540 0.000098952 21 1 -0.000067895 0.000000530 0.000098973 22 8 -0.000257975 -0.000284976 -0.000054575 23 8 -0.000258005 0.000284913 -0.000054539 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510665 RMS 0.001159710 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000175( 1) 3 H 1 -0.000190( 2) 2 -0.000567( 23) 4 C 1 0.001820( 3) 3 -0.000274( 24) 2 0.000000( 44) 0 5 H 4 -0.000011( 4) 1 -0.000186( 25) 3 0.000690( 45) 0 6 C 4 0.000105( 5) 1 -0.001086( 26) 3 -0.000301( 46) 0 7 H 6 -0.000015( 6) 4 -0.000007( 27) 1 0.000047( 47) 0 8 C 1 -0.001120( 7) 4 0.003796( 28) 6 -0.003230( 48) 0 9 H 8 -0.000011( 8) 1 -0.000186( 29) 4 -0.000690( 49) 0 10 C 8 0.000105( 9) 1 -0.001087( 30) 4 0.003532( 50) 0 11 H 10 -0.000015( 10) 8 -0.000007( 31) 1 -0.000047( 51) 0 12 C 4 0.012893( 11) 1 0.023386( 32) 8 0.020217( 52) 0 13 C 12 -0.003672( 12) 4 0.044844( 33) 1 0.011921( 53) 0 14 C 13 -0.000359( 13) 12 -0.009169( 34) 4 -0.018030( 54) 0 15 C 14 0.001154( 14) 13 -0.001606( 35) 12 -0.002428( 55) 0 16 C 15 0.000663( 15) 14 0.002110( 36) 13 0.000896( 56) 0 17 C 16 0.000000( 16) 15 0.000998( 37) 14 0.000172( 57) 0 18 H 13 0.000083( 17) 12 -0.000330( 38) 4 0.000937( 58) 0 19 H 14 0.000083( 18) 13 -0.000099( 39) 12 0.000931( 59) 0 20 H 16 0.000006( 19) 15 0.000012( 40) 14 -0.000224( 60) 0 21 H 17 0.000006( 20) 16 -0.000010( 41) 15 -0.000207( 61) 0 22 O 15 -0.000284( 21) 14 0.000585( 42) 13 -0.000138( 62) 0 23 O 12 -0.000284( 22) 4 0.000267( 43) 1 0.000538( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044843981 RMS 0.007728493 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 45 Maximum DWI gradient std dev = 0.003162704 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 5.08915 # 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 1.215123 -0.000108 2.309507 2 1 0 1.478584 -0.000140 3.387150 3 1 0 2.169904 -0.000080 1.760812 4 6 0 0.325145 -1.181613 1.979243 5 1 0 0.673975 -2.193704 2.063172 6 6 0 -0.901848 -0.736911 1.615415 7 1 0 -1.767330 -1.320222 1.356363 8 6 0 0.325120 1.181400 1.979321 9 1 0 0.673927 2.193493 2.063318 10 6 0 -0.901864 0.736695 1.615465 11 1 0 -1.767360 1.320005 1.356452 12 6 0 -0.022009 -1.458966 -1.160716 13 6 0 1.164396 -0.667859 -0.704653 14 6 0 1.164397 0.667940 -0.704585 15 6 0 -0.022006 1.459096 -1.160565 16 6 0 -1.176167 0.667076 -1.697873 17 6 0 -1.176167 -0.666888 -1.697943 18 1 0 2.014540 -1.267481 -0.371233 19 1 0 2.014544 1.267526 -0.371106 20 1 0 -2.005884 1.265611 -2.082409 21 1 0 -2.005885 -1.265381 -2.082542 22 8 0 -0.044388 2.668345 -1.112927 23 8 0 -0.044393 -2.668220 -1.113205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109381 0.000000 3 H 1.101215 1.767173 0.000000 4 C 1.515615 2.169908 2.201560 0.000000 5 H 2.272748 2.685523 2.672305 1.073804 0.000000 6 C 2.346530 3.057504 3.162233 1.354859 2.192247 7 H 3.397972 4.050021 4.172310 2.187612 2.687474 8 C 1.515615 2.169908 2.201561 2.363013 3.394121 9 H 2.272749 2.685523 2.672306 3.394121 4.387197 10 C 2.346530 3.057503 3.162233 2.306034 3.357223 11 H 3.397972 4.050021 4.172310 3.320321 4.336555 12 C 3.962475 5.006300 3.932957 3.171243 3.379006 13 C 3.087657 4.157814 2.745085 2.858597 3.198369 14 C 3.087654 4.157805 2.745081 3.365727 4.011233 15 C 3.962469 5.006281 3.932951 4.117311 4.921363 16 C 4.714074 5.774975 4.858372 4.380955 5.074696 17 C 4.714076 5.774983 4.858375 4.005069 4.460961 18 H 3.071103 4.002355 2.485168 2.895887 2.929391 19 H 3.071099 4.002339 2.485162 3.791633 4.438799 20 H 5.591588 6.607550 5.814596 5.283902 6.027797 21 H 5.591592 6.607563 5.814600 4.683889 5.022985 22 O 4.518856 5.448941 4.503549 4.951792 5.851766 23 O 4.518867 5.448973 4.503560 3.451057 3.290985 6 7 8 9 10 6 C 0.000000 7 H 1.075370 0.000000 8 C 2.306034 3.320322 0.000000 9 H 3.357223 4.336556 1.073804 0.000000 10 C 1.473606 2.246570 1.354859 2.192247 0.000000 11 H 2.246569 2.640227 2.187612 2.687475 1.075370 12 C 3.000397 3.066118 4.117264 4.921298 3.647225 13 C 3.107546 3.642579 3.365689 4.011179 3.409567 14 C 3.409600 4.098209 2.858562 3.198305 3.107538 15 C 3.647277 4.135902 3.171198 3.378917 3.000392 16 C 3.608921 3.691502 4.005015 4.460869 3.325401 17 C 3.325432 3.178852 4.380902 5.074614 3.608872 18 H 3.568416 4.158114 3.791605 4.438764 4.058214 19 H 4.058247 4.897260 2.895872 2.929349 3.568427 20 H 4.347746 4.309129 4.683837 5.022888 3.895239 21 H 3.895262 3.447605 5.283848 6.027716 4.347692 22 O 4.446893 4.997459 3.451020 3.290895 3.451182 23 O 3.451167 3.299148 4.951750 5.851712 4.446835 11 12 13 14 15 11 H 0.000000 12 C 4.135826 0.000000 13 C 4.098163 1.497130 0.000000 14 C 3.642562 2.477769 1.335799 0.000000 15 C 3.066101 2.918062 2.477770 1.497130 0.000000 16 C 3.178793 2.478038 2.871719 2.542609 1.499360 17 C 3.691419 1.499360 2.542609 2.871719 2.478038 18 H 4.897218 2.192597 1.092456 2.140028 3.493535 19 H 4.158124 3.493535 2.140028 1.092456 2.192597 20 H 3.447553 3.494080 3.960706 3.508033 2.196134 21 H 4.309036 2.196134 3.508033 3.960705 3.494080 22 O 3.299164 4.127648 3.571849 2.372662 1.210394 23 O 4.997375 1.210394 2.372662 3.571849 4.127648 16 17 18 19 20 16 C 0.000000 17 C 1.333965 0.000000 18 H 3.960189 3.507347 0.000000 19 H 3.507347 3.960188 2.535007 0.000000 20 H 1.092951 2.137942 5.050593 4.369485 0.000000 21 H 2.137942 1.092951 4.369485 5.050592 2.530991 22 O 2.372375 3.570287 4.503335 2.598421 2.599044 23 O 3.570287 2.372375 2.598421 4.503335 4.501314 21 22 23 21 H 0.000000 22 O 4.501314 0.000000 23 O 2.599043 5.336565 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0302179 0.9260043 0.6412685 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9573982570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000033 0.000000 0.000174 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(RPM6) = 0.980703833170E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.22D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=5.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.09D-07 Max=8.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-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 -0.000671988 -0.000000108 0.002569752 2 1 0.000062284 -0.000000019 0.000162284 3 1 -0.000143723 0.000000005 0.000089283 4 6 -0.000793128 -0.000018053 0.002972456 5 1 -0.000090477 0.000003830 0.000334202 6 6 -0.000221925 -0.000020289 0.001319373 7 1 0.000006822 0.000002805 0.000039859 8 6 -0.000793221 0.000017826 0.002972799 9 1 -0.000090492 -0.000003859 0.000334253 10 6 -0.000221980 0.000020199 0.001319595 11 1 0.000006812 -0.000002805 0.000039892 12 6 0.000392995 0.000069164 -0.001446545 13 6 0.001411344 -0.000016993 -0.003943319 14 6 0.001411354 0.000017367 -0.003943311 15 6 0.000393033 -0.000069050 -0.001446587 16 6 -0.000253102 0.000000776 -0.000208519 17 6 -0.000253156 -0.000000787 -0.000208438 18 1 0.000153793 0.000001424 -0.000451724 19 1 0.000153795 -0.000001380 -0.000451719 20 1 -0.000054482 -0.000000796 0.000080863 21 1 -0.000054489 0.000000787 0.000080879 22 8 -0.000175020 -0.000251609 -0.000107684 23 8 -0.000175049 0.000251564 -0.000107645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003943319 RMS 0.001009796 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000162( 1) 3 H 1 -0.000163( 2) 2 -0.000508( 23) 4 C 1 0.001604( 3) 3 -0.000220( 24) 2 0.000000( 44) 0 5 H 4 -0.000010( 4) 1 -0.000154( 25) 3 0.000579( 45) 0 6 C 4 0.000112( 5) 1 -0.001049( 26) 3 -0.000266( 46) 0 7 H 6 -0.000012( 6) 4 -0.000002( 27) 1 0.000064( 47) 0 8 C 1 -0.000992( 7) 4 0.003283( 28) 6 -0.003103( 48) 0 9 H 8 -0.000010( 8) 1 -0.000154( 29) 4 -0.000579( 49) 0 10 C 8 0.000112( 9) 1 -0.001050( 30) 4 0.003369( 50) 0 11 H 10 -0.000012( 10) 8 -0.000002( 31) 1 -0.000064( 51) 0 12 C 4 0.011394( 11) 1 0.020415( 32) 8 0.018213( 52) 0 13 C 12 -0.003259( 12) 4 0.039369( 33) 1 0.010736( 53) 0 14 C 13 -0.000305( 13) 12 -0.008031( 34) 4 -0.016328( 54) 0 15 C 14 0.000979( 14) 13 -0.001384( 35) 12 -0.002520( 55) 0 16 C 15 0.000559( 15) 14 0.001789( 36) 13 0.000589( 56) 0 17 C 16 0.000000( 16) 15 0.000841( 37) 14 0.000097( 57) 0 18 H 13 0.000068( 17) 12 -0.000302( 38) 4 0.000844( 58) 0 19 H 14 0.000068( 18) 13 -0.000085( 39) 12 0.000841( 59) 0 20 H 16 0.000004( 19) 15 0.000009( 40) 14 -0.000182( 60) 0 21 H 17 0.000004( 20) 16 -0.000008( 41) 15 -0.000168( 61) 0 22 O 15 -0.000246( 21) 14 0.000485( 42) 13 0.000029( 62) 0 23 O 12 -0.000246( 22) 4 0.000348( 43) 1 0.000334( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039368988 RMS 0.006831276 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 = 0.000000279 at pt 45 Maximum DWI gradient std dev = 0.003221622 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 5.38856 # 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 1.211544 -0.000108 2.322788 2 1 0 1.481983 -0.000141 3.398289 3 1 0 2.162096 -0.000079 1.766144 4 6 0 0.321154 -1.181701 1.994473 5 1 0 0.668752 -2.193752 2.083239 6 6 0 -0.903114 -0.737023 1.622457 7 1 0 -1.767377 -1.320177 1.359151 8 6 0 0.321127 1.181487 1.994553 9 1 0 0.668703 2.193540 2.083388 10 6 0 -0.903130 0.736807 1.622507 11 1 0 -1.767407 1.319960 1.359241 12 6 0 -0.020096 -1.458550 -1.168159 13 6 0 1.171691 -0.667727 -0.725004 14 6 0 1.171692 0.667809 -0.724936 15 6 0 -0.020093 1.458681 -1.168008 16 6 0 -1.177446 0.667054 -1.698974 17 6 0 -1.177447 -0.666866 -1.699043 18 1 0 2.024487 -1.267501 -0.398740 19 1 0 2.024490 1.267548 -0.398612 20 1 0 -2.009642 1.265784 -2.077810 21 1 0 -2.009644 -1.265555 -2.077942 22 8 0 -0.044967 2.667503 -1.113456 23 8 0 -0.044972 -2.667378 -1.113734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108981 0.000000 3 H 1.101546 1.768177 0.000000 4 C 1.515502 2.171246 2.199416 0.000000 5 H 2.272461 2.683771 2.672607 1.073755 0.000000 6 C 2.346334 3.063537 3.155827 1.354608 2.192063 7 H 3.397815 4.056959 4.165220 2.187412 2.687407 8 C 1.515502 2.171245 2.199417 2.363188 3.394251 9 H 2.272461 2.683771 2.672608 3.394252 4.387291 10 C 2.346334 3.063537 3.155827 2.306058 3.357270 11 H 3.397815 4.056959 4.165221 3.320227 4.336497 12 C 3.978781 5.023509 3.936906 3.193014 3.403913 13 C 3.120311 4.188496 2.762693 2.895365 3.235418 14 C 3.120309 4.188487 2.762690 3.396953 4.040709 15 C 3.978776 5.023491 3.936900 4.133927 4.938155 16 C 4.725140 5.787901 4.858461 4.393773 5.088987 17 C 4.725142 5.787908 4.858464 4.019069 4.477219 18 H 3.110286 4.039547 2.512373 2.938737 2.975933 19 H 3.110283 4.039530 2.512366 3.824530 4.469699 20 H 5.598553 6.616772 5.812211 5.292096 6.037923 21 H 5.598557 6.616784 5.812215 4.692996 5.034956 22 O 4.527996 5.459281 4.503246 4.960810 5.861745 23 O 4.528007 5.459312 4.503257 3.464424 3.309737 6 7 8 9 10 6 C 0.000000 7 H 1.075337 0.000000 8 C 2.306058 3.320227 0.000000 9 H 3.357270 4.336497 1.073756 0.000000 10 C 1.473831 2.246656 1.354609 2.192063 0.000000 11 H 2.246656 2.640137 2.187412 2.687408 1.075337 12 C 3.014607 3.075619 4.133881 4.938093 3.658847 13 C 3.133718 3.661627 3.396916 4.040657 3.433425 14 C 3.433457 4.115050 2.895332 3.235358 3.133710 15 C 3.658898 4.142654 3.192971 3.403827 3.014603 16 C 3.616434 3.694487 4.019017 4.477129 3.333519 17 C 3.333548 3.182355 4.393721 5.088907 3.616386 18 H 3.596872 4.179855 3.824504 4.469666 4.083336 19 H 4.083368 4.915721 2.938723 2.975894 3.596884 20 H 4.350588 4.307968 4.692945 5.034862 3.898273 21 H 3.898296 3.446053 5.292044 6.037843 4.350535 22 O 4.451116 4.998207 3.464389 3.309650 3.456809 23 O 3.456793 3.301028 4.960770 5.861693 4.451059 11 12 13 14 15 11 H 0.000000 12 C 4.142579 0.000000 13 C 4.115006 1.497378 0.000000 14 C 3.661612 2.477540 1.335536 0.000000 15 C 3.075604 2.917230 2.477541 1.497379 0.000000 16 C 3.182298 2.477784 2.872055 2.543069 1.499354 17 C 3.694406 1.499354 2.543069 2.872054 2.477784 18 H 4.915680 2.192903 1.092447 2.139881 3.493444 19 H 4.179866 3.493443 2.139881 1.092447 2.192903 20 H 3.446003 3.493960 3.960988 3.508380 2.196191 21 H 4.307876 2.196191 3.508380 3.960988 3.493959 22 O 3.301046 4.126491 3.571402 2.372759 1.210309 23 O 4.998125 1.210309 2.372759 3.571401 4.126491 16 17 18 19 20 16 C 0.000000 17 C 1.333921 0.000000 18 H 3.960491 3.507696 0.000000 19 H 3.507696 3.960490 2.535050 0.000000 20 H 1.092953 2.138025 5.050842 4.369661 0.000000 21 H 2.138025 1.092953 4.369661 5.050842 2.531339 22 O 2.372158 3.569796 4.503079 2.598756 2.598989 23 O 3.569796 2.372158 2.598756 4.503079 4.501015 21 22 23 21 H 0.000000 22 O 4.501015 0.000000 23 O 2.598989 5.334881 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0285781 0.9180889 0.6383621 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3775904249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000034 0.000000 0.000168 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(RPM6) = 0.909121891806E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.45D-07 Max=5.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=8.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.35D-08 Max=2.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=2.60D-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 -0.000593736 -0.000000097 0.002259403 2 1 0.000039591 -0.000000016 0.000148192 3 1 -0.000116865 0.000000004 0.000094034 4 6 -0.000678355 -0.000013971 0.002536515 5 1 -0.000076271 0.000003356 0.000279072 6 6 -0.000219249 -0.000014335 0.001235308 7 1 0.000002754 0.000002344 0.000046998 8 6 -0.000678435 0.000013773 0.002536805 9 1 -0.000076284 -0.000003381 0.000279116 10 6 -0.000219295 0.000014250 0.001235490 11 1 0.000002745 -0.000002345 0.000047025 12 6 0.000338829 0.000056077 -0.001243775 13 6 0.001190833 -0.000021774 -0.003435478 14 6 0.001190838 0.000022099 -0.003435469 15 6 0.000338856 -0.000055978 -0.001243806 16 6 -0.000206397 0.000001155 -0.000187034 17 6 -0.000206433 -0.000001161 -0.000186979 18 1 0.000129848 0.000003113 -0.000404746 19 1 0.000129848 -0.000003074 -0.000404742 20 1 -0.000043749 -0.000001021 0.000066695 21 1 -0.000043754 0.000001014 0.000066707 22 8 -0.000102646 -0.000220255 -0.000144685 23 8 -0.000102673 0.000220224 -0.000144647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435478 RMS 0.000877048 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000148( 1) 3 H 1 -0.000138( 2) 2 -0.000460( 23) 4 C 1 0.001405( 3) 3 -0.000181( 24) 2 0.000000( 44) 0 5 H 4 -0.000009( 4) 1 -0.000128( 25) 3 0.000484( 45) 0 6 C 4 0.000120( 5) 1 -0.000997( 26) 3 -0.000226( 46) 0 7 H 6 -0.000010( 6) 4 0.000002( 27) 1 0.000076( 47) 0 8 C 1 -0.000871( 7) 4 0.002829( 28) 6 -0.002959( 48) 0 9 H 8 -0.000009( 8) 1 -0.000128( 29) 4 -0.000484( 49) 0 10 C 8 0.000120( 9) 1 -0.000997( 30) 4 0.003185( 50) 0 11 H 10 -0.000010( 10) 8 0.000002( 31) 1 -0.000076( 51) 0 12 C 4 0.010026( 11) 1 0.017720( 32) 8 0.016379( 52) 0 13 C 12 -0.002876( 12) 4 0.034433( 33) 1 0.009667( 53) 0 14 C 13 -0.000258( 13) 12 -0.006972( 34) 4 -0.014722( 54) 0 15 C 14 0.000821( 14) 13 -0.001165( 35) 12 -0.002515( 55) 0 16 C 15 0.000469( 15) 14 0.001506( 36) 13 0.000379( 56) 0 17 C 16 0.000000( 16) 15 0.000704( 37) 14 0.000049( 57) 0 18 H 13 0.000053( 17) 12 -0.000274( 38) 4 0.000753( 58) 0 19 H 14 0.000053( 18) 13 -0.000071( 39) 12 0.000751( 59) 0 20 H 16 0.000003( 19) 15 0.000007( 40) 14 -0.000149( 60) 0 21 H 17 0.000003( 20) 16 -0.000006( 41) 15 -0.000138( 61) 0 22 O 15 -0.000212( 21) 14 0.000386( 42) 13 0.000160( 62) 0 23 O 12 -0.000212( 22) 4 0.000398( 43) 1 0.000160( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.034433333 RMS 0.006017579 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 = 0.000000255 at pt 45 Maximum DWI gradient std dev = 0.003402779 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 5.68797 # 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 1.207920 -0.000109 2.336192 2 1 0 1.484394 -0.000143 3.409781 3 1 0 2.154697 -0.000079 1.772532 4 6 0 0.317219 -1.181777 2.009432 5 1 0 0.663684 -2.193780 2.102530 6 6 0 -0.904544 -0.737118 1.630027 7 1 0 -1.767662 -1.320136 1.362822 8 6 0 0.317193 1.181562 2.009514 9 1 0 0.663635 2.193567 2.102682 10 6 0 -0.904561 0.736902 1.630078 11 1 0 -1.767692 1.319918 1.362915 12 6 0 -0.018212 -1.458161 -1.175548 13 6 0 1.178784 -0.667611 -0.745396 14 6 0 1.178785 0.667696 -0.745328 15 6 0 -0.018209 1.458292 -1.175397 16 6 0 -1.178656 0.667035 -1.700101 17 6 0 -1.178657 -0.666847 -1.700170 18 1 0 2.034426 -1.267504 -0.426908 19 1 0 2.034429 1.267554 -0.426780 20 1 0 -2.013208 1.265943 -2.073435 21 1 0 -2.013211 -1.265714 -2.073567 22 8 0 -0.045317 2.666669 -1.114211 23 8 0 -0.045322 -2.666543 -1.114489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108617 0.000000 3 H 1.101861 1.769149 0.000000 4 C 1.515407 2.172449 2.197465 0.000000 5 H 2.272221 2.682260 2.672890 1.073711 0.000000 6 C 2.346137 3.068825 3.149999 1.354392 2.191909 7 H 3.397648 4.063039 4.158763 2.187231 2.687353 8 C 1.515407 2.172448 2.197466 2.363339 3.394355 9 H 2.272221 2.682260 2.672891 3.394355 4.387347 10 C 2.346137 3.068824 3.149999 2.306076 3.357306 11 H 3.397648 4.063039 4.158764 3.320138 4.336438 12 C 3.995201 5.040722 3.941917 3.214498 3.428106 13 C 3.153188 4.219527 2.781721 2.931849 3.271880 14 C 3.153185 4.219519 2.781717 3.428053 4.069849 15 C 3.995195 5.040705 3.941910 4.150375 4.954535 16 C 4.736294 5.800677 4.859574 4.406402 5.102791 17 C 4.736297 5.800684 4.859577 4.032858 4.492913 18 H 3.150257 4.077858 2.541332 2.981929 3.022412 19 H 3.150253 4.077842 2.541325 3.857870 4.500798 20 H 5.605655 6.625848 5.810827 5.300192 6.047654 21 H 5.605659 6.625859 5.810832 4.702003 5.046469 22 O 4.537355 5.469772 4.503875 4.969820 5.871462 23 O 4.537365 5.469803 4.503888 3.477765 3.327972 6 7 8 9 10 6 C 0.000000 7 H 1.075304 0.000000 8 C 2.306076 3.320139 0.000000 9 H 3.357306 4.336439 1.073712 0.000000 10 C 1.474020 2.246725 1.354392 2.191909 0.000000 11 H 2.246725 2.640054 2.187231 2.687353 1.075304 12 C 3.029312 3.085927 4.150331 4.954474 3.670892 13 C 3.160335 3.681293 3.428018 4.069799 3.457725 14 C 3.457756 4.132472 2.931818 3.271823 3.160329 15 C 3.670942 4.150037 3.214457 3.428023 3.029309 16 C 3.624435 3.698280 4.032808 4.492826 3.342170 17 C 3.342198 3.186791 4.406352 5.102713 3.624388 18 H 3.626270 4.202591 3.857844 4.500767 4.109316 19 H 4.109346 4.935049 2.981916 3.022375 3.626282 20 H 4.353966 4.307663 4.701953 5.046378 3.901922 21 H 3.901943 3.445581 5.300140 6.047576 4.353913 22 O 4.455881 4.999678 3.477731 3.327888 3.463152 23 O 3.463136 3.303988 4.969781 5.871412 4.455825 11 12 13 14 15 11 H 0.000000 12 C 4.149963 0.000000 13 C 4.132429 1.497597 0.000000 14 C 3.681279 2.477329 1.335307 0.000000 15 C 3.085914 2.916453 2.477329 1.497598 0.000000 16 C 3.186736 2.477547 2.872327 2.543446 1.499346 17 C 3.698200 1.499346 2.543447 2.872327 2.477547 18 H 4.935010 2.193202 1.092442 2.139745 3.493353 19 H 4.202604 3.493352 2.139745 1.092442 2.193202 20 H 3.445533 3.493845 3.961204 3.508645 2.196245 21 H 4.307572 2.196245 3.508645 3.961203 3.493844 22 O 3.304008 4.125374 3.570976 2.372845 1.210228 23 O 4.999596 1.210228 2.372845 3.570976 4.125374 16 17 18 19 20 16 C 0.000000 17 C 1.333882 0.000000 18 H 3.960726 3.507975 0.000000 19 H 3.507974 3.960726 2.535058 0.000000 20 H 1.092953 2.138102 5.051015 4.369765 0.000000 21 H 2.138101 1.092954 4.369765 5.051014 2.531657 22 O 2.371973 3.569332 4.502825 2.599121 2.598988 23 O 3.569332 2.371973 2.599121 4.502825 4.500734 21 22 23 21 H 0.000000 22 O 4.500734 0.000000 23 O 2.598988 5.333212 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0269433 0.9101660 0.6354096 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7959860881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000038 0.000000 0.000167 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(RPM6) = 0.847005967535E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.42D-07 Max=5.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=8.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.33D-08 Max=2.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.59D-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 -0.000520372 -0.000000085 0.001968118 2 1 0.000023583 -0.000000014 0.000133199 3 1 -0.000094568 0.000000003 0.000093741 4 6 -0.000580099 -0.000010912 0.002159278 5 1 -0.000064114 0.000002824 0.000232389 6 6 -0.000216648 -0.000009925 0.001147398 7 1 -0.000000911 0.000001917 0.000051633 8 6 -0.000580167 0.000010741 0.002159522 9 1 -0.000064126 -0.000002845 0.000232426 10 6 -0.000216685 0.000009845 0.001147552 11 1 -0.000000918 -0.000001918 0.000051655 12 6 0.000294470 0.000045247 -0.001070100 13 6 0.001000816 -0.000024956 -0.002981659 14 6 0.001000821 0.000025236 -0.002981649 15 6 0.000294488 -0.000045161 -0.001070119 16 6 -0.000168123 0.000001581 -0.000163645 17 6 -0.000168146 -0.000001586 -0.000163610 18 1 0.000107479 0.000004465 -0.000359034 19 1 0.000107480 -0.000004430 -0.000359031 20 1 -0.000035112 -0.000001232 0.000055813 21 1 -0.000035115 0.000001226 0.000055819 22 8 -0.000042004 -0.000191713 -0.000169867 23 8 -0.000042027 0.000191693 -0.000169829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981659 RMS 0.000759634 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000133( 1) 3 H 1 -0.000117( 2) 2 -0.000419( 23) 4 C 1 0.001221( 3) 3 -0.000153( 24) 2 0.000000( 44) 0 5 H 4 -0.000007( 4) 1 -0.000105( 25) 3 0.000403( 45) 0 6 C 4 0.000128( 5) 1 -0.000935( 26) 3 -0.000186( 46) 0 7 H 6 -0.000007( 6) 4 0.000006( 27) 1 0.000085( 47) 0 8 C 1 -0.000760( 7) 4 0.002427( 28) 6 -0.002800( 48) 0 9 H 8 -0.000007( 8) 1 -0.000105( 29) 4 -0.000403( 49) 0 10 C 8 0.000128( 9) 1 -0.000935( 30) 4 0.002986( 50) 0 11 H 10 -0.000007( 10) 8 0.000006( 31) 1 -0.000085( 51) 0 12 C 4 0.008784( 11) 1 0.015293( 32) 8 0.014695( 52) 0 13 C 12 -0.002522( 12) 4 0.030004( 33) 1 0.008696( 53) 0 14 C 13 -0.000216( 13) 12 -0.006004( 34) 4 -0.013212( 54) 0 15 C 14 0.000680( 14) 13 -0.000967( 35) 12 -0.002431( 55) 0 16 C 15 0.000389( 15) 14 0.001255( 36) 13 0.000249( 56) 0 17 C 16 0.000000( 16) 15 0.000584( 37) 14 0.000021( 57) 0 18 H 13 0.000040( 17) 12 -0.000246( 38) 4 0.000664( 58) 0 19 H 14 0.000040( 18) 13 -0.000058( 39) 12 0.000664( 59) 0 20 H 16 0.000001( 19) 15 0.000005( 40) 14 -0.000124( 60) 0 21 H 17 0.000001( 20) 16 -0.000004( 41) 15 -0.000114( 61) 0 22 O 15 -0.000181( 21) 14 0.000296( 42) 13 0.000259( 62) 0 23 O 12 -0.000181( 22) 4 0.000427( 43) 1 0.000017( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030003571 RMS 0.005282137 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.003723844 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 5.98738 # 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 1.204268 -0.000109 2.349638 2 1 0 1.485961 -0.000144 3.421531 3 1 0 2.147687 -0.000079 1.779806 4 6 0 0.313328 -1.181842 2.024134 5 1 0 0.658762 -2.193794 2.121078 6 6 0 -0.906163 -0.737199 1.638127 7 1 0 -1.768220 -1.320098 1.367395 8 6 0 0.313301 1.181626 2.024217 9 1 0 0.658712 2.193579 2.121233 10 6 0 -0.906180 0.736982 1.638179 11 1 0 -1.768251 1.319880 1.367490 12 6 0 -0.016338 -1.457797 -1.182908 13 6 0 1.185679 -0.667511 -0.765810 14 6 0 1.185681 0.667597 -0.765742 15 6 0 -0.016335 1.457930 -1.182758 16 6 0 -1.179805 0.667018 -1.701227 17 6 0 -1.179806 -0.666830 -1.701296 18 1 0 2.044278 -1.267495 -0.455561 19 1 0 2.044282 1.267547 -0.455433 20 1 0 -2.016623 1.266087 -2.069196 21 1 0 -2.016625 -1.265859 -2.069327 22 8 0 -0.045419 2.665845 -1.115198 23 8 0 -0.045424 -2.665719 -1.115475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108290 0.000000 3 H 1.102156 1.770069 0.000000 4 C 1.515328 2.173523 2.195708 0.000000 5 H 2.272019 2.680959 2.673154 1.073671 0.000000 6 C 2.345947 3.073441 3.144745 1.354203 2.191780 7 H 3.397478 4.068347 4.152934 2.187067 2.687308 8 C 1.515328 2.173522 2.195709 2.363469 3.394435 9 H 2.272019 2.680958 2.673155 3.394435 4.387373 10 C 2.345947 3.073440 3.144745 2.306089 3.357332 11 H 3.397478 4.068347 4.152935 3.320055 4.336380 12 C 4.011685 5.057917 3.947864 3.235730 3.451634 13 C 3.186187 4.250809 2.801979 2.968050 3.307765 14 C 3.186184 4.250801 2.801975 3.459022 4.098650 15 C 4.011679 5.057900 3.947856 4.166681 4.970531 16 C 4.747459 5.813267 4.861565 4.418829 5.116111 17 C 4.747462 5.813273 4.861568 4.046420 4.508048 18 H 3.190772 4.117007 2.571751 3.025295 3.068673 19 H 3.190768 4.116991 2.571743 3.891524 4.531993 20 H 5.612796 6.634721 5.810290 5.308143 6.056968 21 H 5.612800 6.634732 5.810295 4.710856 5.057495 22 O 4.546879 5.480377 4.505320 4.978835 5.880939 23 O 4.546890 5.480407 4.505333 3.491094 3.345724 6 7 8 9 10 6 C 0.000000 7 H 1.075272 0.000000 8 C 2.306089 3.320056 0.000000 9 H 3.357333 4.336381 1.073671 0.000000 10 C 1.474180 2.246779 1.354203 2.191781 0.000000 11 H 2.246779 2.639978 2.187067 2.687308 1.075272 12 C 3.044551 3.097111 4.166638 4.970472 3.683396 13 C 3.187409 3.701616 3.458989 4.098603 3.482476 14 C 3.482506 4.150511 2.968021 3.307710 3.187402 15 C 3.683446 4.158103 3.235690 3.451554 3.044548 16 C 3.632904 3.702878 4.046372 4.507964 3.351329 17 C 3.351355 3.192156 4.418779 5.116036 3.632858 18 H 3.656480 4.226237 3.891501 4.531964 4.136046 19 H 4.136076 4.955177 3.025284 3.068639 3.656492 20 H 4.357811 4.308157 4.710808 5.057406 3.906107 21 H 3.906126 3.446115 5.308092 6.056891 4.357759 22 O 4.461208 5.001905 3.491061 3.345642 3.470231 23 O 3.470214 3.308076 4.978797 5.880890 4.461153 11 12 13 14 15 11 H 0.000000 12 C 4.158031 0.000000 13 C 4.150469 1.497789 0.000000 14 C 3.701603 2.477131 1.335108 0.000000 15 C 3.097100 2.915727 2.477132 1.497789 0.000000 16 C 3.192103 2.477327 2.872540 2.543749 1.499337 17 C 3.702801 1.499337 2.543749 2.872540 2.477327 18 H 4.955139 2.193488 1.092441 2.139622 3.493263 19 H 4.226250 3.493262 2.139622 1.092441 2.193488 20 H 3.446069 3.493736 3.961358 3.508836 2.196298 21 H 4.308068 2.196298 3.508836 3.961357 3.493736 22 O 3.308097 4.124300 3.570565 2.372914 1.210152 23 O 5.001825 1.210152 2.372914 3.570565 4.124300 16 17 18 19 20 16 C 0.000000 17 C 1.333848 0.000000 18 H 3.960901 3.508187 0.000000 19 H 3.508187 3.960901 2.535042 0.000000 20 H 1.092954 2.138172 5.051116 4.369803 0.000000 21 H 2.138172 1.092954 4.369803 5.051116 2.531946 22 O 2.371828 3.568903 4.502568 2.599495 2.599053 23 O 3.568903 2.371828 2.599495 4.502568 4.500479 21 22 23 21 H 0.000000 22 O 4.500479 0.000000 23 O 2.599053 5.331564 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0253095 0.9022456 0.6324158 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2131225278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000044 0.000000 0.000169 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(RPM6) = 0.793278285721E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.33D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=5.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.07D-07 Max=8.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.32D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.55D-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 -0.000452662 -0.000000074 0.001698985 2 1 0.000012576 -0.000000012 0.000117982 3 1 -0.000076254 0.000000002 0.000089932 4 6 -0.000495756 -0.000008612 0.001832752 5 1 -0.000053735 0.000002289 0.000192908 6 6 -0.000213252 -0.000006647 0.001057330 7 1 -0.000004085 0.000001526 0.000054124 8 6 -0.000495814 0.000008464 0.001832958 9 1 -0.000053745 -0.000002307 0.000192939 10 6 -0.000213283 0.000006573 0.001057457 11 1 -0.000004092 -0.000001529 0.000054143 12 6 0.000257801 0.000036518 -0.000920403 13 6 0.000837929 -0.000026923 -0.002576725 14 6 0.000837931 0.000027166 -0.002576712 15 6 0.000257814 -0.000036445 -0.000920416 16 6 -0.000136681 0.000001984 -0.000138908 17 6 -0.000136694 -0.000001987 -0.000138890 18 1 0.000087202 0.000005478 -0.000315548 19 1 0.000087203 -0.000005447 -0.000315546 20 1 -0.000028078 -0.000001433 0.000047536 21 1 -0.000028079 0.000001428 0.000047540 22 8 0.000006887 -0.000166157 -0.000186736 23 8 0.000006867 0.000166146 -0.000186702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576725 RMS 0.000655847 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000118( 1) 3 H 1 -0.000098( 2) 2 -0.000381( 23) 4 C 1 0.001054( 3) 3 -0.000131( 24) 2 0.000000( 44) 0 5 H 4 -0.000006( 4) 1 -0.000086( 25) 3 0.000335( 45) 0 6 C 4 0.000134( 5) 1 -0.000866( 26) 3 -0.000149( 46) 0 7 H 6 -0.000005( 6) 4 0.000009( 27) 1 0.000089( 47) 0 8 C 1 -0.000659( 7) 4 0.002072( 28) 6 -0.002627( 48) 0 9 H 8 -0.000006( 8) 1 -0.000087( 29) 4 -0.000335( 49) 0 10 C 8 0.000134( 9) 1 -0.000866( 30) 4 0.002776( 50) 0 11 H 10 -0.000005( 10) 8 0.000009( 31) 1 -0.000089( 51) 0 12 C 4 0.007659( 11) 1 0.013120( 32) 8 0.013141( 52) 0 13 C 12 -0.002197( 12) 4 0.026043( 33) 1 0.007807( 53) 0 14 C 13 -0.000181( 13) 12 -0.005132( 34) 4 -0.011797( 54) 0 15 C 14 0.000555( 14) 13 -0.000799( 35) 12 -0.002286( 55) 0 16 C 15 0.000319( 15) 14 0.001030( 36) 13 0.000181( 56) 0 17 C 16 0.000001( 16) 15 0.000478( 37) 14 0.000010( 57) 0 18 H 13 0.000028( 17) 12 -0.000220( 38) 4 0.000580( 58) 0 19 H 14 0.000028( 18) 13 -0.000047( 39) 12 0.000582( 59) 0 20 H 16 -0.000001( 19) 15 0.000003( 40) 14 -0.000104( 60) 0 21 H 17 -0.000001( 20) 16 -0.000002( 41) 15 -0.000095( 61) 0 22 O 15 -0.000154( 21) 14 0.000220( 42) 13 0.000334( 62) 0 23 O 12 -0.000154( 22) 4 0.000441( 43) 1 -0.000097( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026042607 RMS 0.004619196 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 = 0.000000207 at pt 45 Maximum DWI gradient std dev = 0.004185731 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 6.28680 # 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 1.200597 -0.000110 2.363056 2 1 0 1.486816 -0.000145 3.433448 3 1 0 2.141042 -0.000079 1.787803 4 6 0 0.309465 -1.181899 2.038587 5 1 0 0.653974 -2.193796 2.138917 6 6 0 -0.907990 -0.737267 1.646757 7 1 0 -1.769084 -1.320064 1.372882 8 6 0 0.309437 1.181681 2.038672 9 1 0 0.653923 2.193579 2.139075 10 6 0 -0.908008 0.737049 1.646811 11 1 0 -1.769115 1.319846 1.372978 12 6 0 -0.014456 -1.457459 -1.190262 13 6 0 1.192386 -0.667422 -0.786228 14 6 0 1.192388 0.667511 -0.786160 15 6 0 -0.014452 1.457591 -1.190112 16 6 0 -1.180901 0.667005 -1.702321 17 6 0 -1.180902 -0.666816 -1.702390 18 1 0 2.053987 -1.267479 -0.484550 19 1 0 2.053991 1.267534 -0.484422 20 1 0 -2.019921 1.266218 -2.065001 21 1 0 -2.019923 -1.265991 -2.065131 22 8 0 -0.045260 2.665034 -1.116430 23 8 0 -0.045265 -2.664909 -1.116707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107998 0.000000 3 H 1.102430 1.770920 0.000000 4 C 1.515263 2.174474 2.194143 0.000000 5 H 2.271848 2.679839 2.673395 1.073633 0.000000 6 C 2.345768 3.077452 3.140053 1.354040 2.191673 7 H 3.397312 4.072960 4.147722 2.186919 2.687271 8 C 1.515263 2.174473 2.194143 2.363580 3.394495 9 H 2.271848 2.679839 2.673396 3.394495 4.387375 10 C 2.345768 3.077452 3.140054 2.306098 3.357351 11 H 3.397312 4.072959 4.147723 3.319978 4.336323 12 C 4.028186 5.075064 3.954617 3.256735 3.474539 13 C 3.219218 4.282244 2.823284 3.003966 3.343079 14 C 3.219215 4.282236 2.823279 3.489851 4.127110 15 C 4.028181 5.075047 3.954609 4.182861 4.986166 16 C 4.758557 5.825627 4.864285 4.431030 5.128943 17 C 4.758559 5.825633 4.864288 4.059730 4.522618 18 H 3.231619 4.156745 2.603358 3.068697 3.114591 19 H 3.231614 4.156730 2.603349 3.925387 4.563196 20 H 5.619876 6.643329 5.810440 5.315895 6.065833 21 H 5.619880 6.643340 5.810445 4.719494 5.067995 22 O 4.556531 5.491068 4.507472 4.987870 5.890198 23 O 4.556542 5.491097 4.507487 3.504430 3.363030 6 7 8 9 10 6 C 0.000000 7 H 1.075240 0.000000 8 C 2.306098 3.319978 0.000000 9 H 3.357352 4.336323 1.073633 0.000000 10 C 1.474316 2.246821 1.354040 2.191673 0.000000 11 H 2.246821 2.639909 2.186920 2.687272 1.075240 12 C 3.060353 3.109229 4.182820 4.986110 3.696388 13 C 3.214946 3.722634 3.489820 4.127065 3.507688 14 C 3.507716 4.169200 3.003939 3.343027 3.214940 15 C 3.696436 4.166898 3.256697 3.474462 3.060351 16 C 3.641811 3.708271 4.059683 4.522536 3.360962 17 C 3.360987 3.198435 4.430982 5.128869 3.641766 18 H 3.687398 4.250728 3.925365 4.563169 4.163442 19 H 4.163470 4.976057 3.068687 3.114560 3.687411 20 H 4.362051 4.309386 4.719447 5.067908 3.910744 21 H 3.910762 3.447576 5.315846 6.065759 4.362000 22 O 4.467120 5.004922 3.504399 3.362951 3.478068 23 O 3.478050 3.313338 4.987834 5.890152 4.467065 11 12 13 14 15 11 H 0.000000 12 C 4.166827 0.000000 13 C 4.169160 1.497954 0.000000 14 C 3.722622 2.476946 1.334933 0.000000 15 C 3.109220 2.915050 2.476947 1.497954 0.000000 16 C 3.198385 2.477124 2.872701 2.543983 1.499329 17 C 3.708195 1.499329 2.543983 2.872701 2.477124 18 H 4.976020 2.193758 1.092444 2.139511 3.493175 19 H 4.250742 3.493174 2.139511 1.092444 2.193758 20 H 3.447532 3.493633 3.961457 3.508961 2.196351 21 H 4.309298 2.196351 3.508961 3.961457 3.493633 22 O 3.313361 4.123269 3.570163 2.372962 1.210081 23 O 5.004844 1.210081 2.372962 3.570163 4.123269 16 17 18 19 20 16 C 0.000000 17 C 1.333821 0.000000 18 H 3.961022 3.508338 0.000000 19 H 3.508338 3.961021 2.535014 0.000000 20 H 1.092954 2.138238 5.051155 4.369781 0.000000 21 H 2.138238 1.092954 4.369781 5.051155 2.532209 22 O 2.371723 3.568509 4.502307 2.599864 2.599184 23 O 3.568509 2.371723 2.599864 4.502307 4.500254 21 22 23 21 H 0.000000 22 O 4.500254 0.000000 23 O 2.599184 5.329943 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0236730 0.8943373 0.6293861 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6295350841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000052 0.000000 0.000175 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(RPM6) = 0.746977572157E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.37D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.36D-07 Max=5.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.06D-07 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.30D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-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 -0.000391019 -0.000000063 0.001453675 2 1 0.000005224 -0.000000010 0.000103089 3 1 -0.000061329 0.000000001 0.000083814 4 6 -0.000423143 -0.000006879 0.001549988 5 1 -0.000044884 0.000001774 0.000159538 6 6 -0.000208457 -0.000004206 0.000966428 7 1 -0.000006718 0.000001178 0.000054821 8 6 -0.000423192 0.000006753 0.001550162 9 1 -0.000044893 -0.000001789 0.000159565 10 6 -0.000208484 0.000004137 0.000966533 11 1 -0.000006723 -0.000001180 0.000054836 12 6 0.000226977 0.000029577 -0.000790372 13 6 0.000698814 -0.000027957 -0.002215976 14 6 0.000698814 0.000028165 -0.002215966 15 6 0.000226986 -0.000029515 -0.000790379 16 6 -0.000110811 0.000002332 -0.000113401 17 6 -0.000110820 -0.000002336 -0.000113389 18 1 0.000069252 0.000006195 -0.000274941 19 1 0.000069253 -0.000006168 -0.000274940 20 1 -0.000022267 -0.000001630 0.000041266 21 1 -0.000022268 0.000001625 0.000041269 22 8 0.000044852 -0.000143396 -0.000197825 23 8 0.000044835 0.000143393 -0.000197794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215976 RMS 0.000564144 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000103( 1) 3 H 1 -0.000082( 2) 2 -0.000345( 23) 4 C 1 0.000902( 3) 3 -0.000114( 24) 2 0.000000( 44) 0 5 H 4 -0.000005( 4) 1 -0.000071( 25) 3 0.000278( 45) 0 6 C 4 0.000138( 5) 1 -0.000792( 26) 3 -0.000116( 46) 0 7 H 6 -0.000002( 6) 4 0.000012( 27) 1 0.000091( 47) 0 8 C 1 -0.000566( 7) 4 0.001759( 28) 6 -0.002442( 48) 0 9 H 8 -0.000005( 8) 1 -0.000071( 29) 4 -0.000278( 49) 0 10 C 8 0.000138( 9) 1 -0.000793( 30) 4 0.002559( 50) 0 11 H 10 -0.000002( 10) 8 0.000012( 31) 1 -0.000091( 51) 0 12 C 4 0.006643( 11) 1 0.011186( 32) 8 0.011703( 52) 0 13 C 12 -0.001898( 12) 4 0.022512( 33) 1 0.006990( 53) 0 14 C 13 -0.000151( 13) 12 -0.004357( 34) 4 -0.010476( 54) 0 15 C 14 0.000445( 14) 13 -0.000661( 35) 12 -0.002096( 55) 0 16 C 15 0.000256( 15) 14 0.000826( 36) 13 0.000160( 56) 0 17 C 16 0.000001( 16) 15 0.000383( 37) 14 0.000011( 57) 0 18 H 13 0.000018( 17) 12 -0.000195( 38) 4 0.000502( 58) 0 19 H 14 0.000018( 18) 13 -0.000036( 39) 12 0.000505( 59) 0 20 H 16 -0.000002( 19) 15 0.000002( 40) 14 -0.000088( 60) 0 21 H 17 -0.000002( 20) 16 -0.000001( 41) 15 -0.000081( 61) 0 22 O 15 -0.000130( 21) 14 0.000158( 42) 13 0.000388( 62) 0 23 O 12 -0.000130( 22) 4 0.000448( 43) 1 -0.000185( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.022511814 RMS 0.004022833 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 = 0.000000186 at pt 45 Maximum DWI gradient std dev = 0.004782478 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 6.58621 # 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 1.196916 -0.000111 2.376384 2 1 0 1.487075 -0.000146 3.445447 3 1 0 2.134727 -0.000078 1.796376 4 6 0 0.305616 -1.181946 2.052799 5 1 0 0.649310 -2.193787 2.156075 6 6 0 -0.910047 -0.737325 1.655916 7 1 0 -1.770282 -1.320032 1.379291 8 6 0 0.305588 1.181728 2.052885 9 1 0 0.649258 2.193570 2.156236 10 6 0 -0.910064 0.737107 1.655970 11 1 0 -1.770314 1.319814 1.379389 12 6 0 -0.012546 -1.457142 -1.197623 13 6 0 1.198915 -0.667345 -0.806628 14 6 0 1.198916 0.667435 -0.806560 15 6 0 -0.012543 1.457276 -1.197473 16 6 0 -1.181951 0.666993 -1.703342 17 6 0 -1.181952 -0.666805 -1.703411 18 1 0 2.063512 -1.267461 -0.513749 19 1 0 2.063515 1.267519 -0.513620 20 1 0 -2.023135 1.266338 -2.060753 21 1 0 -2.023138 -1.266111 -2.060884 22 8 0 -0.044828 2.664240 -1.117931 23 8 0 -0.044834 -2.664115 -1.118208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107741 0.000000 3 H 1.102679 1.771691 0.000000 4 C 1.515209 2.175309 2.192763 0.000000 5 H 2.271701 2.678879 2.673613 1.073598 0.000000 6 C 2.345602 3.080917 3.135907 1.353898 2.191583 7 H 3.397153 4.076945 4.143107 2.186787 2.687242 8 C 1.515209 2.175308 2.192764 2.363674 3.394539 9 H 2.271701 2.678879 2.673614 3.394539 4.387357 10 C 2.345602 3.080917 3.135907 2.306105 3.357364 11 H 3.397153 4.076945 4.143108 3.319905 4.336267 12 C 4.044659 5.092132 3.962052 3.277530 3.496854 13 C 3.252195 4.313738 2.845456 3.039592 3.377825 14 C 3.252192 4.313730 2.845451 3.520529 4.155222 15 C 4.044653 5.092116 3.962043 4.198926 5.001459 16 C 4.769507 5.837706 4.867583 4.442975 5.141272 17 C 4.769509 5.837712 4.867586 4.072756 4.536609 18 H 3.272619 4.196856 2.635907 3.112021 3.160064 19 H 3.272614 4.196841 2.635898 3.959368 4.594332 20 H 5.626793 6.651601 5.811116 5.323390 6.074213 21 H 5.626797 6.651612 5.811121 4.727849 5.077923 22 O 4.566282 5.501828 4.510238 4.996948 5.899269 23 O 4.566293 5.501857 4.510252 3.517801 3.379937 6 7 8 9 10 6 C 0.000000 7 H 1.075209 0.000000 8 C 2.306105 3.319906 0.000000 9 H 3.357364 4.336268 1.073598 0.000000 10 C 1.474432 2.246853 1.353898 2.191583 0.000000 11 H 2.246853 2.639846 2.186787 2.687242 1.075209 12 C 3.076740 3.122326 4.198887 5.001405 3.709887 13 C 3.242952 3.744379 3.520500 4.155180 3.533365 14 C 3.533392 4.188569 3.039566 3.377776 3.242947 15 C 3.709934 4.176457 3.277493 3.496780 3.076739 16 C 3.651117 3.714435 4.072710 4.536530 3.371026 17 C 3.371050 3.205602 4.442928 5.141201 3.651073 18 H 3.718943 4.276019 3.959347 4.594308 4.191435 19 H 4.191462 4.997653 3.112012 3.160035 3.718956 20 H 4.366607 4.311281 4.727804 5.077838 3.915743 21 H 3.915761 3.449876 5.323342 6.074140 4.366556 22 O 4.473642 5.008766 3.517771 3.379861 3.486690 23 O 3.486671 3.319824 4.996913 5.899224 4.473589 11 12 13 14 15 11 H 0.000000 12 C 4.176389 0.000000 13 C 4.188530 1.498097 0.000000 14 C 3.744369 2.476772 1.334779 0.000000 15 C 3.122318 2.914418 2.476772 1.498097 0.000000 16 C 3.205553 2.476936 2.872816 2.544159 1.499321 17 C 3.714361 1.499321 2.544159 2.872816 2.476936 18 H 4.997617 2.194010 1.092450 2.139412 3.493089 19 H 4.276033 3.493089 2.139412 1.092450 2.194010 20 H 3.449834 3.493537 3.961510 3.509031 2.196403 21 H 4.311194 2.196403 3.509031 3.961509 3.493537 22 O 3.319848 4.122279 3.569770 2.372990 1.210013 23 O 5.008688 1.210013 2.372990 3.569770 4.122279 16 17 18 19 20 16 C 0.000000 17 C 1.333799 0.000000 18 H 3.961095 3.508435 0.000000 19 H 3.508435 3.961095 2.534980 0.000000 20 H 1.092953 2.138299 5.051142 4.369706 0.000000 21 H 2.138299 1.092953 4.369706 5.051142 2.532449 22 O 2.371655 3.568151 4.502045 2.600218 2.599373 23 O 3.568151 2.371655 2.600218 4.502045 4.500058 21 22 23 21 H 0.000000 22 O 4.500058 0.000000 23 O 2.599373 5.328355 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0220299 0.8864505 0.6263259 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0457674241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000061 0.000000 0.000183 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(RPM6) = 0.707246521500E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.40D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.84D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.05D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.29D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-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 -0.000335546 -0.000000054 0.001232677 2 1 0.000000495 -0.000000009 0.000088912 3 1 -0.000049243 0.000000001 0.000076300 4 6 -0.000360471 -0.000005578 0.001305102 5 1 -0.000037351 0.000001308 0.000131347 6 6 -0.000201908 -0.000002403 0.000875743 7 1 -0.000008789 0.000000870 0.000054034 8 6 -0.000360514 0.000005472 0.001305247 9 1 -0.000037359 -0.000001321 0.000131369 10 6 -0.000201931 0.000002340 0.000875832 11 1 -0.000008793 -0.000000873 0.000054047 12 6 0.000200598 0.000024316 -0.000676647 13 6 0.000580245 -0.000028273 -0.001895186 14 6 0.000580245 0.000028450 -0.001895178 15 6 0.000200605 -0.000024263 -0.000676653 16 6 -0.000089567 0.000002640 -0.000087659 17 6 -0.000089572 -0.000002644 -0.000087654 18 1 0.000053642 0.000006677 -0.000237598 19 1 0.000053643 -0.000006654 -0.000237596 20 1 -0.000017398 -0.000001827 0.000036529 21 1 -0.000017399 0.000001823 0.000036531 22 8 0.000073190 -0.000122842 -0.000204763 23 8 0.000073176 0.000122842 -0.000204737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895186 RMS 0.000483166 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000089( 1) 3 H 1 -0.000068( 2) 2 -0.000309( 23) 4 C 1 0.000765( 3) 3 -0.000099( 24) 2 0.000000( 44) 0 5 H 4 -0.000004( 4) 1 -0.000057( 25) 3 0.000229( 45) 0 6 C 4 0.000140( 5) 1 -0.000717( 26) 3 -0.000088( 46) 0 7 H 6 0.000000( 6) 4 0.000014( 27) 1 0.000090( 47) 0 8 C 1 -0.000483( 7) 4 0.001482( 28) 6 -0.002248( 48) 0 9 H 8 -0.000004( 8) 1 -0.000057( 29) 4 -0.000229( 49) 0 10 C 8 0.000140( 9) 1 -0.000718( 30) 4 0.002337( 50) 0 11 H 10 0.000000( 10) 8 0.000014( 31) 1 -0.000090( 51) 0 12 C 4 0.005728( 11) 1 0.009473( 32) 8 0.010369( 52) 0 13 C 12 -0.001626( 12) 4 0.019373( 33) 1 0.006236( 53) 0 14 C 13 -0.000126( 13) 12 -0.003673( 34) 4 -0.009245( 54) 0 15 C 14 0.000349( 14) 13 -0.000552( 35) 12 -0.001872( 55) 0 16 C 15 0.000200( 15) 14 0.000642( 36) 13 0.000175( 56) 0 17 C 16 0.000001( 16) 15 0.000297( 37) 14 0.000022( 57) 0 18 H 13 0.000009( 17) 12 -0.000171( 38) 4 0.000430( 58) 0 19 H 14 0.000009( 18) 13 -0.000027( 39) 12 0.000435( 59) 0 20 H 16 -0.000004( 19) 15 0.000000( 40) 14 -0.000076( 60) 0 21 H 17 -0.000004( 20) 16 0.000001( 41) 15 -0.000070( 61) 0 22 O 15 -0.000109( 21) 14 0.000109( 42) 13 0.000426( 62) 0 23 O 12 -0.000109( 22) 4 0.000449( 43) 1 -0.000250( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.019372780 RMS 0.003487227 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 = 0.000000166 at pt 68 Maximum DWI gradient std dev = 0.005513270 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 6.88562 # 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 1.193227 -0.000111 2.389567 2 1 0 1.486839 -0.000147 3.457453 3 1 0 2.128709 -0.000078 1.805387 4 6 0 0.301769 -1.181987 2.066774 5 1 0 0.644757 -2.193771 2.172578 6 6 0 -0.912350 -0.737375 1.665595 7 1 0 -1.771841 -1.320003 1.386621 8 6 0 0.301740 1.181767 2.066862 9 1 0 0.644704 2.193552 2.172742 10 6 0 -0.912368 0.737156 1.665650 11 1 0 -1.771874 1.319784 1.386721 12 6 0 -0.010596 -1.456847 -1.205000 13 6 0 1.205277 -0.667276 -0.826989 14 6 0 1.205279 0.667368 -0.826921 15 6 0 -0.010593 1.456981 -1.204850 16 6 0 -1.182964 0.666985 -1.704240 17 6 0 -1.182965 -0.666796 -1.704308 18 1 0 2.072827 -1.267444 -0.543053 19 1 0 2.072830 1.267504 -0.542924 20 1 0 -2.026295 1.266446 -2.056352 21 1 0 -2.026298 -1.266220 -2.056482 22 8 0 -0.044112 2.663467 -1.119736 23 8 0 -0.044117 -2.663342 -1.120012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107515 0.000000 3 H 1.102902 1.772377 0.000000 4 C 1.515164 2.176034 2.191561 0.000000 5 H 2.271574 2.678058 2.673805 1.073566 0.000000 6 C 2.345452 3.083889 3.132281 1.353775 2.191507 7 H 3.397005 4.080363 4.139065 2.186668 2.687219 8 C 1.515164 2.176034 2.191561 2.363754 3.394569 9 H 2.271574 2.678058 2.673805 3.394569 4.387324 10 C 2.345452 3.083888 3.132281 2.306109 3.357372 11 H 3.397005 4.080363 4.139065 3.319838 4.336213 12 C 4.061057 5.109086 3.970042 3.298124 3.518604 13 C 3.285040 4.345202 2.868324 3.074917 3.412004 14 C 3.285037 4.345194 2.868318 3.551044 4.182977 15 C 4.061051 5.109070 3.970032 4.214883 5.016422 16 C 4.780225 5.849443 4.871306 4.454623 5.153077 17 C 4.780227 5.849449 4.871310 4.085452 4.549996 18 H 3.313621 4.237153 2.669177 3.155177 3.205014 19 H 3.313616 4.237138 2.669166 3.993393 4.625340 20 H 5.633443 6.659461 5.812157 5.330560 6.082061 21 H 5.633447 6.659471 5.812162 4.735845 5.087222 22 O 4.576119 5.512650 4.513531 5.006096 5.908184 23 O 4.576130 5.512679 4.513547 3.531240 3.396497 6 7 8 9 10 6 C 0.000000 7 H 1.075178 0.000000 8 C 2.306109 3.319838 0.000000 9 H 3.357372 4.336214 1.073566 0.000000 10 C 1.474531 2.246877 1.353776 2.191507 0.000000 11 H 2.246877 2.639788 2.186668 2.687219 1.075178 12 C 3.093722 3.136433 4.214845 5.016371 3.723906 13 C 3.271426 3.766876 3.551016 4.182937 3.559508 14 C 3.559535 4.208641 3.074893 3.411958 3.271423 15 C 3.723952 4.186808 3.298089 3.518533 3.093722 16 C 3.660771 3.721333 4.085407 4.549919 3.381465 17 C 3.381488 3.213611 4.454578 5.153007 3.660727 18 H 3.751050 4.302078 3.993374 4.625318 4.219973 19 H 4.219999 5.019944 3.155169 3.204988 3.751063 20 H 4.371391 4.313761 4.735801 5.087140 3.921005 21 H 3.921022 3.452912 5.330513 6.081990 4.371341 22 O 4.480807 5.013473 3.531211 3.396424 3.496129 23 O 3.496110 3.327582 5.006062 5.908141 4.480755 11 12 13 14 15 11 H 0.000000 12 C 4.186741 0.000000 13 C 4.208604 1.498220 0.000000 14 C 3.766867 2.476608 1.334645 0.000000 15 C 3.136426 2.913828 2.476608 1.498220 0.000000 16 C 3.213565 2.476762 2.872893 2.544286 1.499313 17 C 3.721260 1.499313 2.544286 2.872893 2.476761 18 H 5.019910 2.194243 1.092458 2.139327 3.493008 19 H 4.302094 3.493008 2.139327 1.092458 2.194243 20 H 3.452872 3.493447 3.961524 3.509054 2.196455 21 H 4.313675 2.196455 3.509054 3.961524 3.493446 22 O 3.327607 4.121333 3.569387 2.373000 1.209949 23 O 5.013397 1.209949 2.373000 3.569387 4.121333 16 17 18 19 20 16 C 0.000000 17 C 1.333781 0.000000 18 H 3.961129 3.508486 0.000000 19 H 3.508486 3.961129 2.534948 0.000000 20 H 1.092952 2.138356 5.051086 4.369587 0.000000 21 H 2.138356 1.092952 4.369587 5.051086 2.532666 22 O 2.371618 3.567824 4.501783 2.600552 2.599609 23 O 3.567824 2.371618 2.600552 4.501783 4.499889 21 22 23 21 H 0.000000 22 O 4.499889 0.000000 23 O 2.599609 5.326810 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0203757 0.8785955 0.6232407 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.4623933904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000071 0.000000 0.000194 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(RPM6) = 0.673319811835E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.43D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.30D-07 Max=5.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.05D-07 Max=8.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.27D-08 Max=1.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.34D-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 -0.000286110 -0.000000045 0.001035595 2 1 -0.000002363 -0.000000007 0.000075701 3 1 -0.000039515 0.000000001 0.000068045 4 6 -0.000306327 -0.000004598 0.001093115 5 1 -0.000030959 0.000000896 0.000107566 6 6 -0.000193458 -0.000001079 0.000786169 7 1 -0.000010295 0.000000605 0.000052020 8 6 -0.000306363 0.000004509 0.001093235 9 1 -0.000030965 -0.000000907 0.000107584 10 6 -0.000193477 0.000001022 0.000786242 11 1 -0.000010299 -0.000000608 0.000052031 12 6 0.000177547 0.000020396 -0.000576699 13 6 0.000479329 -0.000028033 -0.001610571 14 6 0.000479329 0.000028183 -0.001610561 15 6 0.000177552 -0.000020351 -0.000576702 16 6 -0.000072198 0.000002934 -0.000062168 17 6 -0.000072201 -0.000002939 -0.000062166 18 1 0.000040254 0.000006983 -0.000203664 19 1 0.000040255 -0.000006963 -0.000203664 20 1 -0.000013259 -0.000002037 0.000032971 21 1 -0.000013259 0.000002033 0.000032971 22 8 0.000093397 -0.000104117 -0.000208535 23 8 0.000093386 0.000104122 -0.000208514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610571 RMS 0.000411729 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000076( 1) 3 H 1 -0.000057( 2) 2 -0.000274( 23) 4 C 1 0.000642( 3) 3 -0.000086( 24) 2 0.000000( 44) 0 5 H 4 -0.000003( 4) 1 -0.000046( 25) 3 0.000188( 45) 0 6 C 4 0.000140( 5) 1 -0.000642( 26) 3 -0.000065( 46) 0 7 H 6 0.000001( 6) 4 0.000015( 27) 1 0.000087( 47) 0 8 C 1 -0.000407( 7) 4 0.001239( 28) 6 -0.002048( 48) 0 9 H 8 -0.000003( 8) 1 -0.000046( 29) 4 -0.000188( 49) 0 10 C 8 0.000140( 9) 1 -0.000642( 30) 4 0.002113( 50) 0 11 H 10 0.000001( 10) 8 0.000015( 31) 1 -0.000087( 51) 0 12 C 4 0.004906( 11) 1 0.007964( 32) 8 0.009128( 52) 0 13 C 12 -0.001379( 12) 4 0.016589( 33) 1 0.005538( 53) 0 14 C 13 -0.000103( 13) 12 -0.003072( 34) 4 -0.008104( 54) 0 15 C 14 0.000266( 14) 13 -0.000468( 35) 12 -0.001627( 55) 0 16 C 15 0.000150( 15) 14 0.000476( 36) 13 0.000216( 56) 0 17 C 16 0.000001( 16) 15 0.000221( 37) 14 0.000039( 57) 0 18 H 13 0.000003( 17) 12 -0.000149( 38) 4 0.000366( 58) 0 19 H 14 0.000003( 18) 13 -0.000020( 39) 12 0.000371( 59) 0 20 H 16 -0.000006( 19) 15 -0.000002( 40) 14 -0.000066( 60) 0 21 H 17 -0.000006( 20) 16 0.000003( 41) 15 -0.000061( 61) 0 22 O 15 -0.000090( 21) 14 0.000073( 42) 13 0.000450( 62) 0 23 O 12 -0.000090( 22) 4 0.000447( 43) 1 -0.000295( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016588785 RMS 0.003006891 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 = 0.000000149 at pt 68 Maximum DWI gradient std dev = 0.006389587 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 7.18504 # 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 1.189531 -0.000112 2.402555 2 1 0 1.486198 -0.000148 3.469394 3 1 0 2.122944 -0.000078 1.814703 4 6 0 0.297907 -1.182021 2.080514 5 1 0 0.640299 -2.193750 2.188449 6 6 0 -0.914916 -0.737418 1.675782 7 1 0 -1.773784 -1.319976 1.394864 8 6 0 0.297878 1.181800 2.080604 9 1 0 0.640246 2.193529 2.188616 10 6 0 -0.914934 0.737198 1.675839 11 1 0 -1.773816 1.319757 1.394965 12 6 0 -0.008590 -1.456573 -1.212396 13 6 0 1.211486 -0.667216 -0.847285 14 6 0 1.211487 0.667310 -0.847217 15 6 0 -0.008587 1.456708 -1.212246 16 6 0 -1.183950 0.666978 -1.704952 17 6 0 -1.183952 -0.666789 -1.705021 18 1 0 2.081918 -1.267429 -0.572373 19 1 0 2.081922 1.267492 -0.572243 20 1 0 -2.029432 1.266545 -2.051682 21 1 0 -2.029435 -1.266319 -2.051812 22 8 0 -0.043096 2.662723 -1.121886 23 8 0 -0.043101 -2.662598 -1.122163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107319 0.000000 3 H 1.103100 1.772976 0.000000 4 C 1.515128 2.176659 2.190526 0.000000 5 H 2.271463 2.677359 2.673970 1.073535 0.000000 6 C 2.345318 3.086415 3.129147 1.353669 2.191443 7 H 3.396869 4.083271 4.135563 2.186561 2.687202 8 C 1.515128 2.176659 2.190526 2.363821 3.394587 9 H 2.271463 2.677359 2.673970 3.394587 4.387279 10 C 2.345318 3.086415 3.129147 2.306111 3.357376 11 H 3.396869 4.083270 4.135563 3.319775 4.336161 12 C 4.077333 5.125887 3.978460 3.318520 3.539807 13 C 3.317675 4.376547 2.891714 3.109929 3.445612 14 C 3.317672 4.376539 2.891709 3.581377 4.210366 15 C 4.077327 5.125872 3.978451 4.230732 5.031065 16 C 4.790620 5.860769 4.875294 4.465921 5.164322 17 C 4.790622 5.860775 4.875297 4.097761 4.562742 18 H 3.354496 4.277471 2.702960 3.198093 3.249380 19 H 3.354491 4.277456 2.702949 4.027399 4.656168 20 H 5.639714 6.666817 5.813389 5.337324 6.089320 21 H 5.639717 6.666827 5.813395 4.743390 5.095824 22 O 4.586038 5.523539 4.517278 5.015347 5.916982 23 O 4.586050 5.523566 4.517294 3.544790 3.412771 6 7 8 9 10 6 C 0.000000 7 H 1.075148 0.000000 8 C 2.306111 3.319775 0.000000 9 H 3.357376 4.336162 1.073535 0.000000 10 C 1.474616 2.246894 1.353669 2.191444 0.000000 11 H 2.246894 2.639733 2.186562 2.687202 1.075148 12 C 3.111299 3.151566 4.230695 5.031015 3.738447 13 C 3.300361 3.790140 3.581351 4.210329 3.586111 14 C 3.586136 4.229430 3.109906 3.445568 3.300358 15 C 3.738492 4.197965 3.318487 3.539739 3.111300 16 C 3.670705 3.728908 4.097718 4.562666 3.392204 17 C 3.392226 3.222397 4.465877 5.164255 3.670663 18 H 3.783666 4.328882 4.027382 4.656147 4.249012 19 H 4.249037 5.042913 3.198086 3.249357 3.783679 20 H 4.376300 4.316726 4.743347 5.095744 3.926413 21 H 3.926429 3.456561 5.337278 6.089251 4.376251 22 O 4.488650 5.019084 3.544762 3.412700 3.506425 23 O 3.506405 3.336663 5.015314 5.916941 4.488599 11 12 13 14 15 11 H 0.000000 12 C 4.197900 0.000000 13 C 4.229394 1.498325 0.000000 14 C 3.790133 2.476454 1.334526 0.000000 15 C 3.151561 2.913281 2.476454 1.498325 0.000000 16 C 3.222352 2.476600 2.872939 2.544373 1.499304 17 C 3.728836 1.499304 2.544373 2.872939 2.476600 18 H 5.042880 2.194455 1.092467 2.139253 3.492931 19 H 4.328898 3.492931 2.139253 1.092467 2.194455 20 H 3.456522 3.493362 3.961509 3.509043 2.196504 21 H 4.316642 2.196504 3.509043 3.961509 3.493361 22 O 3.336689 4.120435 3.569016 2.372993 1.209889 23 O 5.019010 1.209888 2.372993 3.569016 4.120435 16 17 18 19 20 16 C 0.000000 17 C 1.333767 0.000000 18 H 3.961132 3.508499 0.000000 19 H 3.508499 3.961131 2.534921 0.000000 20 H 1.092951 2.138409 5.050998 4.369436 0.000000 21 H 2.138409 1.092951 4.369436 5.050998 2.532864 22 O 2.371606 3.567528 4.501527 2.600861 2.599878 23 O 3.567528 2.371606 2.600861 4.501527 4.499743 21 22 23 21 H 0.000000 22 O 4.499743 0.000000 23 O 2.599878 5.325322 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0187051 0.8707836 0.6201365 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.8800601684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000083 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644513263393E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.46D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.04D-07 Max=8.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.26D-08 Max=1.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.25D-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 -0.000242441 -0.000000037 0.000861405 2 1 -0.000003906 -0.000000006 0.000063592 3 1 -0.000031736 0.000000000 0.000059530 4 6 -0.000259564 -0.000003846 0.000909811 5 1 -0.000025561 0.000000546 0.000087548 6 6 -0.000183129 -0.000000130 0.000698474 7 1 -0.000011256 0.000000385 0.000049016 8 6 -0.000259595 0.000003771 0.000909912 9 1 -0.000025566 -0.000000555 0.000087563 10 6 -0.000183145 0.000000079 0.000698534 11 1 -0.000011259 -0.000000388 0.000049025 12 6 0.000157028 0.000017619 -0.000488624 13 6 0.000393527 -0.000027356 -0.001358744 14 6 0.000393527 0.000027483 -0.001358737 15 6 0.000157031 -0.000017580 -0.000488624 16 6 -0.000058094 0.000003254 -0.000037348 17 6 -0.000058097 -0.000003260 -0.000037347 18 1 0.000028900 0.000007161 -0.000173132 19 1 0.000028901 -0.000007145 -0.000173132 20 1 -0.000009675 -0.000002271 0.000030330 21 1 -0.000009675 0.000002267 0.000030331 22 8 0.000106896 -0.000086865 -0.000209698 23 8 0.000106887 0.000086873 -0.000209682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358744 RMS 0.000348802 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000064( 1) 3 H 1 -0.000047( 2) 2 -0.000241( 23) 4 C 1 0.000533( 3) 3 -0.000075( 24) 2 0.000000( 44) 0 5 H 4 -0.000003( 4) 1 -0.000037( 25) 3 0.000153( 45) 0 6 C 4 0.000137( 5) 1 -0.000568( 26) 3 -0.000047( 46) 0 7 H 6 0.000003( 6) 4 0.000016( 27) 1 0.000082( 47) 0 8 C 1 -0.000340( 7) 4 0.001025( 28) 6 -0.001844( 48) 0 9 H 8 -0.000003( 8) 1 -0.000037( 29) 4 -0.000153( 49) 0 10 C 8 0.000137( 9) 1 -0.000568( 30) 4 0.001891( 50) 0 11 H 10 0.000003( 10) 8 0.000016( 31) 1 -0.000082( 51) 0 12 C 4 0.004169( 11) 1 0.006640( 32) 8 0.007976( 52) 0 13 C 12 -0.001156( 12) 4 0.014126( 33) 1 0.004892( 53) 0 14 C 13 -0.000084( 13) 12 -0.002545( 34) 4 -0.007047( 54) 0 15 C 14 0.000193( 14) 13 -0.000404( 35) 12 -0.001368( 55) 0 16 C 15 0.000105( 15) 14 0.000326( 36) 13 0.000275( 56) 0 17 C 16 0.000001( 16) 15 0.000153( 37) 14 0.000061( 57) 0 18 H 13 -0.000003( 17) 12 -0.000129( 38) 4 0.000309( 58) 0 19 H 14 -0.000003( 18) 13 -0.000014( 39) 12 0.000314( 59) 0 20 H 16 -0.000007( 19) 15 -0.000004( 40) 14 -0.000058( 60) 0 21 H 17 -0.000007( 20) 16 0.000004( 41) 15 -0.000054( 61) 0 22 O 15 -0.000072( 21) 14 0.000047( 42) 13 0.000464( 62) 0 23 O 12 -0.000072( 22) 4 0.000442( 43) 1 -0.000325( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014125517 RMS 0.002576794 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 = 0.000000133 at pt 68 Maximum DWI gradient std dev = 0.007437354 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 7.48445 # 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 1.185826 -0.000112 2.415301 2 1 0 1.485236 -0.000150 3.481199 3 1 0 2.117386 -0.000078 1.824197 4 6 0 0.294016 -1.182049 2.094019 5 1 0 0.635920 -2.193723 2.203713 6 6 0 -0.917760 -0.737455 1.686457 7 1 0 -1.776128 -1.319950 1.403998 8 6 0 0.293986 1.181827 2.094110 9 1 0 0.635865 2.193502 2.203882 10 6 0 -0.917778 0.737234 1.686514 11 1 0 -1.776161 1.319730 1.404101 12 6 0 -0.006516 -1.456321 -1.219809 13 6 0 1.217553 -0.667163 -0.867489 14 6 0 1.217555 0.667259 -0.867421 15 6 0 -0.006513 1.456456 -1.219658 16 6 0 -1.184923 0.666972 -1.705403 17 6 0 -1.184925 -0.666784 -1.705472 18 1 0 2.090779 -1.267418 -0.601632 19 1 0 2.090783 1.267484 -0.601503 20 1 0 -2.032583 1.266634 -2.046607 21 1 0 -2.032586 -1.266408 -2.046737 22 8 0 -0.041761 2.662019 -1.124436 23 8 0 -0.041767 -2.661894 -1.124712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107151 0.000000 3 H 1.103272 1.773491 0.000000 4 C 1.515098 2.177191 2.189644 0.000000 5 H 2.271364 2.676766 2.674108 1.073506 0.000000 6 C 2.345200 3.088544 3.126469 1.353577 2.191390 7 H 3.396745 4.085722 4.132563 2.186467 2.687191 8 C 1.515098 2.177191 2.189644 2.363877 3.394595 9 H 2.271364 2.676765 2.674108 3.394595 4.387225 10 C 2.345200 3.088544 3.126469 2.306112 3.357377 11 H 3.396745 4.085722 4.132564 3.319716 4.336112 12 C 4.093440 5.142493 3.987176 3.338712 3.560476 13 C 3.350026 4.407681 2.915455 3.144608 3.478644 14 C 3.350023 4.407673 2.915449 3.611508 4.237379 15 C 4.093433 5.142477 3.987166 4.246467 5.045394 16 C 4.800589 5.871596 4.879373 4.476801 5.174962 17 C 4.800592 5.871602 4.879377 4.109610 4.574794 18 H 3.395127 4.317657 2.737061 3.240707 3.293117 19 H 3.395122 4.317643 2.737050 4.061333 4.686771 20 H 5.645478 6.673562 5.814630 5.343584 6.095916 21 H 5.645482 6.673572 5.814636 4.750374 5.103642 22 O 4.596048 5.534504 4.521406 5.024745 5.925712 23 O 4.596059 5.534532 4.521424 3.558500 3.428828 6 7 8 9 10 6 C 0.000000 7 H 1.075118 0.000000 8 C 2.306112 3.319716 0.000000 9 H 3.357378 4.336112 1.073506 0.000000 10 C 1.474689 2.246906 1.353577 2.191390 0.000000 11 H 2.246906 2.639679 2.186467 2.687192 1.075118 12 C 3.129459 3.167725 4.246432 5.045346 3.753504 13 C 3.329736 3.814172 3.611483 4.237344 3.613157 14 C 3.613181 4.250938 3.144587 3.478603 3.329733 15 C 3.753548 4.209933 3.338680 3.560410 3.129460 16 C 3.680829 3.737079 4.109569 4.574721 3.403146 17 C 3.403168 3.231865 4.476759 5.174897 3.680788 18 H 3.816742 4.356407 4.061317 4.686752 4.278511 19 H 4.278535 5.066542 3.240701 3.293096 3.816756 20 H 4.381206 4.320053 4.750332 5.103563 3.931825 21 H 3.931840 3.460666 5.343540 6.095849 4.381158 22 O 4.497212 5.025643 3.558474 3.428759 3.517619 23 O 3.517599 3.347118 5.024713 5.925672 4.497161 11 12 13 14 15 11 H 0.000000 12 C 4.209869 0.000000 13 C 4.250904 1.498414 0.000000 14 C 3.814166 2.476311 1.334422 0.000000 15 C 3.167722 2.912777 2.476311 1.498414 0.000000 16 C 3.231822 2.476453 2.872962 2.544428 1.499294 17 C 3.737010 1.499294 2.544428 2.872961 2.476453 18 H 5.066510 2.194647 1.092479 2.139191 3.492861 19 H 4.356424 3.492861 2.139191 1.092479 2.194647 20 H 3.460630 3.493282 3.961473 3.509006 2.196551 21 H 4.319971 2.196551 3.509006 3.961473 3.493282 22 O 3.347146 4.119595 3.568662 2.372973 1.209831 23 O 5.025569 1.209831 2.372973 3.568662 4.119595 16 17 18 19 20 16 C 0.000000 17 C 1.333756 0.000000 18 H 3.961111 3.508484 0.000000 19 H 3.508484 3.961111 2.534902 0.000000 20 H 1.092950 2.138458 5.050889 4.369264 0.000000 21 H 2.138458 1.092950 4.369264 5.050889 2.533042 22 O 2.371614 3.567262 4.501280 2.601140 2.600167 23 O 3.567262 2.371614 2.601140 4.501280 4.499618 21 22 23 21 H 0.000000 22 O 4.499618 0.000000 23 O 2.600167 5.323913 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0170111 0.8630283 0.6170203 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2995469341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000096 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000062 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(RPM6) = 0.620214235266E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.49D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=5.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.03D-07 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.25D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-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 -0.000204175 -0.000000030 0.000708692 2 1 -0.000004550 -0.000000005 0.000052644 3 1 -0.000025553 0.000000000 0.000051104 4 6 -0.000219232 -0.000003252 0.000751547 5 1 -0.000021027 0.000000264 0.000070744 6 6 -0.000171095 0.000000535 0.000613367 7 1 -0.000011708 0.000000210 0.000045249 8 6 -0.000219258 0.000003191 0.000751631 9 1 -0.000021032 -0.000000271 0.000070757 10 6 -0.000171109 -0.000000580 0.000613418 11 1 -0.000011710 -0.000000213 0.000045256 12 6 0.000138450 0.000015813 -0.000410960 13 6 0.000320686 -0.000026339 -0.001136677 14 6 0.000320685 0.000026444 -0.001136672 15 6 0.000138451 -0.000015781 -0.000410960 16 6 -0.000046700 0.000003640 -0.000013543 17 6 -0.000046701 -0.000003646 -0.000013545 18 1 0.000019366 0.000007250 -0.000145882 19 1 0.000019367 -0.000007235 -0.000145882 20 1 -0.000006501 -0.000002545 0.000028410 21 1 -0.000006501 0.000002541 0.000028410 22 8 0.000114927 -0.000070880 -0.000208560 23 8 0.000114920 0.000070889 -0.000208548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136677 RMS 0.000293488 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000053( 1) 3 H 1 -0.000039( 2) 2 -0.000209( 23) 4 C 1 0.000436( 3) 3 -0.000065( 24) 2 0.000000( 44) 0 5 H 4 -0.000002( 4) 1 -0.000029( 25) 3 0.000124( 45) 0 6 C 4 0.000132( 5) 1 -0.000495( 26) 3 -0.000032( 46) 0 7 H 6 0.000003( 6) 4 0.000016( 27) 1 0.000076( 47) 0 8 C 1 -0.000280( 7) 4 0.000838( 28) 6 -0.001639( 48) 0 9 H 8 -0.000002( 8) 1 -0.000029( 29) 4 -0.000124( 49) 0 10 C 8 0.000132( 9) 1 -0.000496( 30) 4 0.001671( 50) 0 11 H 10 0.000003( 10) 8 0.000016( 31) 1 -0.000076( 51) 0 12 C 4 0.003510( 11) 1 0.005485( 32) 8 0.006906( 52) 0 13 C 12 -0.000956( 12) 4 0.011951( 33) 1 0.004295( 53) 0 14 C 13 -0.000068( 13) 12 -0.002086( 34) 4 -0.006072( 54) 0 15 C 14 0.000131( 14) 13 -0.000357( 35) 12 -0.001104( 55) 0 16 C 15 0.000065( 15) 14 0.000191( 36) 13 0.000346( 56) 0 17 C 16 0.000001( 16) 15 0.000092( 37) 14 0.000085( 57) 0 18 H 13 -0.000007( 17) 12 -0.000111( 38) 4 0.000258( 58) 0 19 H 14 -0.000007( 18) 13 -0.000008( 39) 12 0.000263( 59) 0 20 H 16 -0.000009( 19) 15 -0.000005( 40) 14 -0.000052( 60) 0 21 H 17 -0.000009( 20) 16 0.000006( 41) 15 -0.000048( 61) 0 22 O 15 -0.000056( 21) 14 0.000030( 42) 13 0.000468( 62) 0 23 O 12 -0.000056( 22) 4 0.000434( 43) 1 -0.000342( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011951364 RMS 0.002192399 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 = 0.000000119 at pt 68 Maximum DWI gradient std dev = 0.008700119 at pt 48 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 7.78385 # 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 1.182105 -0.000113 2.427758 2 1 0 1.484027 -0.000151 3.492799 3 1 0 2.111983 -0.000078 1.833738 4 6 0 0.290075 -1.182073 2.107284 5 1 0 0.631596 -2.193693 2.218390 6 6 0 -0.920895 -0.737487 1.697588 7 1 0 -1.778890 -1.319924 1.413988 8 6 0 0.290045 1.181850 2.107377 9 1 0 0.631540 2.193471 2.218562 10 6 0 -0.920913 0.737266 1.697646 11 1 0 -1.778923 1.319703 1.414093 12 6 0 -0.004361 -1.456093 -1.227231 13 6 0 1.223490 -0.667116 -0.887570 14 6 0 1.223492 0.667214 -0.887501 15 6 0 -0.004358 1.456228 -1.227081 16 6 0 -1.185900 0.666968 -1.705493 17 6 0 -1.185901 -0.666780 -1.705562 18 1 0 2.099410 -1.267410 -0.630761 19 1 0 2.099413 1.267479 -0.630631 20 1 0 -2.035786 1.266712 -2.040963 21 1 0 -2.035789 -1.266488 -2.041094 22 8 0 -0.040082 2.661368 -1.127452 23 8 0 -0.040088 -2.661242 -1.127728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107009 0.000000 3 H 1.103419 1.773925 0.000000 4 C 1.515075 2.177639 2.188901 0.000000 5 H 2.271275 2.676264 2.674220 1.073479 0.000000 6 C 2.345096 3.090323 3.124205 1.353498 2.191346 7 H 3.396634 4.087772 4.130021 2.186385 2.687187 8 C 1.515075 2.177639 2.188901 2.363923 3.394595 9 H 2.271275 2.676264 2.674220 3.394595 4.387164 10 C 2.345096 3.090323 3.124205 2.306113 3.357377 11 H 3.396634 4.087772 4.130022 3.319661 4.336064 12 C 4.109322 5.158852 3.996052 3.358686 3.580615 13 C 3.382012 4.438508 2.939367 3.178929 3.511091 14 C 3.382009 4.438500 2.939360 3.641410 4.263999 15 C 4.109315 5.158837 3.996041 4.262079 5.059411 16 C 4.810012 5.881819 4.883354 4.487173 5.184933 17 C 4.810014 5.881825 4.883358 4.120901 4.586083 18 H 3.435408 4.357567 2.771290 3.282965 3.336186 19 H 3.435402 4.357552 2.771277 4.095142 4.717110 20 H 5.650588 6.679562 5.815674 5.349218 6.101756 21 H 5.650591 6.679572 5.815680 4.756659 5.110563 22 O 4.606163 5.545566 4.525851 5.034338 5.934427 23 O 4.606175 5.545593 4.525869 3.572429 3.444745 6 7 8 9 10 6 C 0.000000 7 H 1.075089 0.000000 8 C 2.306113 3.319662 0.000000 9 H 3.357377 4.336064 1.073479 0.000000 10 C 1.474752 2.246912 1.353498 2.191346 0.000000 11 H 2.246912 2.639627 2.186385 2.687187 1.075089 12 C 3.148174 3.184892 4.262045 5.059365 3.769058 13 C 3.359521 3.838960 3.641387 4.263967 3.640618 14 C 3.640641 4.273157 3.178910 3.511053 3.359519 15 C 3.769100 4.222705 3.358655 3.580551 3.148176 16 C 3.691028 3.745737 4.120861 4.586012 3.414165 17 C 3.414185 3.241886 4.487132 5.184870 3.690988 18 H 3.850230 4.384628 4.095128 4.717094 4.308429 19 H 4.308452 5.090811 3.282961 3.336167 3.850244 20 H 4.385951 4.323583 4.756618 5.110486 3.937062 21 H 3.937077 3.465032 5.349175 6.101690 4.385904 22 O 4.506539 5.033195 3.572404 3.444679 3.529761 23 O 3.529741 3.359001 5.034307 5.934389 4.506490 11 12 13 14 15 11 H 0.000000 12 C 4.222642 0.000000 13 C 4.273124 1.498491 0.000000 14 C 3.838955 2.476181 1.334330 0.000000 15 C 3.184890 2.912321 2.476181 1.498491 0.000000 16 C 3.241845 2.476319 2.872967 2.544461 1.499284 17 C 3.745669 1.499284 2.544461 2.872967 2.476319 18 H 5.090781 2.194819 1.092492 2.139139 3.492799 19 H 4.384646 3.492799 2.139139 1.092492 2.194819 20 H 3.464997 3.493210 3.961425 3.508955 2.196593 21 H 4.323503 2.196593 3.508955 3.961425 3.493209 22 O 3.359030 4.118824 3.568328 2.372940 1.209778 23 O 5.033123 1.209778 2.372940 3.568328 4.118824 16 17 18 19 20 16 C 0.000000 17 C 1.333748 0.000000 18 H 3.961076 3.508450 0.000000 19 H 3.508450 3.961076 2.534889 0.000000 20 H 1.092950 2.138502 5.050771 4.369085 0.000000 21 H 2.138502 1.092950 4.369085 5.050771 2.533200 22 O 2.371636 3.567027 4.501047 2.601383 2.600461 23 O 3.567027 2.371636 2.601383 4.501047 4.499515 21 22 23 21 H 0.000000 22 O 4.499515 0.000000 23 O 2.600461 5.322610 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0152855 0.8553463 0.6139004 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7218438829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000111 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.599873118119E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.52D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.79D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=5.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.03D-07 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-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 -0.000170908 -0.000000024 0.000575836 2 1 -0.000004610 -0.000000004 0.000042867 3 1 -0.000020665 0.000000000 0.000043032 4 6 -0.000184516 -0.000002755 0.000615130 5 1 -0.000017242 0.000000047 0.000056670 6 6 -0.000157644 0.000000969 0.000531545 7 1 -0.000011704 0.000000078 0.000040926 8 6 -0.000184538 0.000002706 0.000615200 9 1 -0.000017246 -0.000000053 0.000056681 10 6 -0.000157655 -0.000001008 0.000531587 11 1 -0.000011706 -0.000000081 0.000040932 12 6 0.000121375 0.000014874 -0.000342536 13 6 0.000258975 -0.000025039 -0.000941637 14 6 0.000258975 0.000025126 -0.000941630 15 6 0.000121377 -0.000014847 -0.000342537 16 6 -0.000037496 0.000004160 0.000008922 17 6 -0.000037497 -0.000004168 0.000008923 18 1 0.000011441 0.000007273 -0.000121744 19 1 0.000011441 -0.000007261 -0.000121744 20 1 -0.000003583 -0.000002879 0.000027066 21 1 -0.000003583 0.000002876 0.000027066 22 8 0.000118508 -0.000056055 -0.000205281 23 8 0.000118502 0.000056065 -0.000205273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941637 RMS 0.000245004 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000043( 1) 3 H 1 -0.000032( 2) 2 -0.000178( 23) 4 C 1 0.000351( 3) 3 -0.000056( 24) 2 0.000000( 44) 0 5 H 4 -0.000002( 4) 1 -0.000023( 25) 3 0.000100( 45) 0 6 C 4 0.000124( 5) 1 -0.000426( 26) 3 -0.000021( 46) 0 7 H 6 0.000004( 6) 4 0.000015( 27) 1 0.000069( 47) 0 8 C 1 -0.000227( 7) 4 0.000674( 28) 6 -0.001437( 48) 0 9 H 8 -0.000002( 8) 1 -0.000023( 29) 4 -0.000100( 49) 0 10 C 8 0.000124( 9) 1 -0.000426( 30) 4 0.001457( 50) 0 11 H 10 0.000004( 10) 8 0.000015( 31) 1 -0.000069( 51) 0 12 C 4 0.002924( 11) 1 0.004481( 32) 8 0.005916( 52) 0 13 C 12 -0.000777( 12) 4 0.010037( 33) 1 0.003744( 53) 0 14 C 13 -0.000053( 13) 12 -0.001686( 34) 4 -0.005175( 54) 0 15 C 14 0.000077( 14) 13 -0.000324( 35) 12 -0.000841( 55) 0 16 C 15 0.000030( 15) 14 0.000070( 36) 13 0.000423( 56) 0 17 C 16 0.000001( 16) 15 0.000037( 37) 14 0.000111( 57) 0 18 H 13 -0.000011( 17) 12 -0.000094( 38) 4 0.000213( 58) 0 19 H 14 -0.000011( 18) 13 -0.000004( 39) 12 0.000218( 59) 0 20 H 16 -0.000011( 19) 15 -0.000007( 40) 14 -0.000047( 60) 0 21 H 17 -0.000011( 20) 16 0.000007( 41) 15 -0.000043( 61) 0 22 O 15 -0.000041( 21) 14 0.000018( 42) 13 0.000465( 62) 0 23 O 12 -0.000041( 22) 4 0.000423( 43) 1 -0.000348( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010037350 RMS 0.001849684 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 = 0.000000117 at pt 37 Maximum DWI gradient std dev = 0.010252891 at pt 48 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 8.08326 # 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 1.178356 -0.000113 2.439876 2 1 0 1.482638 -0.000152 3.504120 3 1 0 2.106678 -0.000078 1.843197 4 6 0 0.286063 -1.182093 2.120295 5 1 0 0.627299 -2.193661 2.232495 6 6 0 -0.924336 -0.737515 1.709134 7 1 0 -1.782084 -1.319897 1.424783 8 6 0 0.286033 1.181869 2.120389 9 1 0 0.627243 2.193437 2.232669 10 6 0 -0.924355 0.737293 1.709193 11 1 0 -1.782119 1.319676 1.424889 12 6 0 -0.002111 -1.455893 -1.234651 13 6 0 1.229311 -0.667075 -0.907489 14 6 0 1.229313 0.667174 -0.907421 15 6 0 -0.002108 1.456029 -1.234500 16 6 0 -1.186900 0.666965 -1.705097 17 6 0 -1.186902 -0.666777 -1.705166 18 1 0 2.107815 -1.267404 -0.659690 19 1 0 2.107818 1.267476 -0.659560 20 1 0 -2.039089 1.266780 -2.034546 21 1 0 -2.039093 -1.266556 -2.034677 22 8 0 -0.038027 2.660787 -1.131014 23 8 0 -0.038033 -2.660662 -1.131290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106889 0.000000 3 H 1.103543 1.774286 0.000000 4 C 1.515056 2.178014 2.188282 0.000000 5 H 2.271194 2.675840 2.674308 1.073453 0.000000 6 C 2.345007 3.091796 3.122312 1.353429 2.191310 7 H 3.396535 4.089472 4.127889 2.186312 2.687190 8 C 1.515056 2.178014 2.188282 2.363962 3.394589 9 H 2.271194 2.675840 2.674308 3.394589 4.387098 10 C 2.345007 3.091796 3.122312 2.306113 3.357375 11 H 3.396535 4.089472 4.127889 3.319610 4.336018 12 C 4.124917 5.174902 4.004939 3.378412 3.600216 13 C 3.413545 4.468921 2.963264 3.212855 3.542934 14 C 3.413542 4.468914 2.963257 3.671045 4.290206 15 C 4.124911 5.174887 4.004928 4.277544 5.073110 16 C 4.818737 5.891300 4.887023 4.496917 5.194144 17 C 4.818740 5.891306 4.887027 4.131504 4.596506 18 H 3.475231 4.397055 2.805452 3.324812 3.378551 19 H 3.475225 4.397040 2.805439 4.128774 4.747145 20 H 5.654859 6.684647 5.816288 5.354065 6.106711 21 H 5.654863 6.684656 5.816295 4.762066 5.116436 22 O 4.616409 5.556751 4.530551 5.044182 5.943191 23 O 4.616421 5.556777 4.530570 3.586643 3.460607 6 7 8 9 10 6 C 0.000000 7 H 1.075061 0.000000 8 C 2.306113 3.319610 0.000000 9 H 3.357375 4.336019 1.073453 0.000000 10 C 1.474808 2.246913 1.353429 2.191310 0.000000 11 H 2.246913 2.639573 2.186312 2.687190 1.075061 12 C 3.167402 3.203028 4.277512 5.073066 3.785078 13 C 3.389672 3.864476 3.671024 4.290176 3.668454 14 C 3.668476 4.296061 3.212837 3.542899 3.389671 15 C 3.785119 4.236257 3.378383 3.600155 3.167405 16 C 3.701145 3.754732 4.131465 4.596437 3.425092 17 C 3.425111 3.252290 4.496877 5.194082 3.701106 18 H 3.884076 4.413513 4.128761 4.747132 4.338718 19 H 4.338740 5.115695 3.324808 3.378535 3.884091 20 H 4.390332 4.327113 4.762026 5.116361 3.941900 21 H 3.941914 3.469403 5.354023 6.106647 4.390286 22 O 4.516685 5.041794 3.586619 3.460544 3.542906 23 O 3.542885 3.372369 5.044153 5.943155 4.516636 11 12 13 14 15 11 H 0.000000 12 C 4.236196 0.000000 13 C 4.296030 1.498556 0.000000 14 C 3.864472 2.476065 1.334249 0.000000 15 C 3.203027 2.911922 2.476065 1.498556 0.000000 16 C 3.252250 2.476201 2.872963 2.544479 1.499272 17 C 3.754667 1.499272 2.544479 2.872963 2.476200 18 H 5.115666 2.194971 1.092506 2.139096 3.492745 19 H 4.413532 3.492745 2.139096 1.092506 2.194971 20 H 3.469370 3.493145 3.961375 3.508902 2.196630 21 H 4.327034 2.196630 3.508902 3.961375 3.493145 22 O 3.372399 4.118141 3.568021 2.372896 1.209728 23 O 5.041723 1.209728 2.372896 3.568021 4.118141 16 17 18 19 20 16 C 0.000000 17 C 1.333742 0.000000 18 H 3.961036 3.508409 0.000000 19 H 3.508408 3.961036 2.534881 0.000000 20 H 1.092951 2.138541 5.050657 4.368917 0.000000 21 H 2.138541 1.092951 4.368917 5.050657 2.533336 22 O 2.371668 3.566826 4.500830 2.601583 2.600746 23 O 3.566826 2.371668 2.601583 4.500830 4.499433 21 22 23 21 H 0.000000 22 O 4.499433 0.000000 23 O 2.600746 5.321449 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0135177 0.8477592 0.6107878 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.1482788558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000127 0.000000 0.000262 Rot= 1.000000 0.000000 -0.000069 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(RPM6) = 0.582995650637E-02 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.55D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.16D-07 Max=5.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.02D-07 Max=8.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.23D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-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 -0.000142219 -0.000000019 0.000461108 2 1 -0.000004328 -0.000000003 0.000034233 3 1 -0.000016811 0.000000000 0.000035503 4 6 -0.000154693 -0.000002312 0.000497749 5 1 -0.000014098 -0.000000106 0.000044909 6 6 -0.000143142 0.000001227 0.000453670 7 1 -0.000011312 -0.000000014 0.000036249 8 6 -0.000154710 0.000002273 0.000497802 9 1 -0.000014102 0.000000101 0.000044918 10 6 -0.000143154 -0.000001261 0.000453708 11 1 -0.000011314 0.000000011 0.000036253 12 6 0.000105453 0.000014708 -0.000282407 13 6 0.000206850 -0.000023507 -0.000771156 14 6 0.000206850 0.000023577 -0.000771151 15 6 0.000105453 -0.000014686 -0.000282406 16 6 -0.000029965 0.000004898 0.000029757 17 6 -0.000029965 -0.000004907 0.000029753 18 1 0.000004921 0.000007245 -0.000100517 19 1 0.000004921 -0.000007235 -0.000100517 20 1 -0.000000764 -0.000003303 0.000026186 21 1 -0.000000764 0.000003299 0.000026186 22 8 0.000118448 -0.000042413 -0.000199919 23 8 0.000118443 0.000042424 -0.000199913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771156 RMS 0.000202669 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000034( 1) 3 H 1 -0.000026( 2) 2 -0.000150( 23) 4 C 1 0.000276( 3) 3 -0.000048( 24) 2 0.000000( 44) 0 5 H 4 -0.000001( 4) 1 -0.000017( 25) 3 0.000079( 45) 0 6 C 4 0.000115( 5) 1 -0.000360( 26) 3 -0.000012( 46) 0 7 H 6 0.000004( 6) 4 0.000015( 27) 1 0.000061( 47) 0 8 C 1 -0.000180( 7) 4 0.000532( 28) 6 -0.001240( 48) 0 9 H 8 -0.000001( 8) 1 -0.000017( 29) 4 -0.000079( 49) 0 10 C 8 0.000116( 9) 1 -0.000360( 30) 4 0.001252( 50) 0 11 H 10 0.000004( 10) 8 0.000015( 31) 1 -0.000061( 51) 0 12 C 4 0.002403( 11) 1 0.003612( 32) 8 0.005003( 52) 0 13 C 12 -0.000617( 12) 4 0.008357( 33) 1 0.003237( 53) 0 14 C 13 -0.000041( 13) 12 -0.001341( 34) 4 -0.004354( 54) 0 15 C 14 0.000031( 14) 13 -0.000301( 35) 12 -0.000586( 55) 0 16 C 15 -0.000003( 15) 14 -0.000039( 36) 13 0.000500( 56) 0 17 C 16 0.000002( 16) 15 -0.000012( 37) 14 0.000137( 57) 0 18 H 13 -0.000013( 17) 12 -0.000080( 38) 4 0.000173( 58) 0 19 H 14 -0.000013( 18) 13 -0.000001( 39) 12 0.000179( 59) 0 20 H 16 -0.000012( 19) 15 -0.000008( 40) 14 -0.000043( 60) 0 21 H 17 -0.000012( 20) 16 0.000009( 41) 15 -0.000040( 61) 0 22 O 15 -0.000028( 21) 14 0.000011( 42) 13 0.000454( 62) 0 23 O 12 -0.000028( 22) 4 0.000409( 43) 1 -0.000345( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008356955 RMS 0.001545114 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 = 0.000000096 at pt 45 Maximum DWI gradient std dev = 0.012217484 at pt 72 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29939 NET REACTION COORDINATE UP TO THIS POINT = 8.38265 # 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 1.174560 -0.000114 2.451596 2 1 0 1.481122 -0.000153 3.515081 3 1 0 2.101409 -0.000077 1.852438 4 6 0 0.281954 -1.182109 2.133026 5 1 0 0.622997 -2.193627 2.246029 6 6 0 -0.928100 -0.737540 1.721034 7 1 0 -1.785727 -1.319869 1.436312 8 6 0 0.281923 1.181885 2.133121 9 1 0 0.622940 2.193402 2.246206 10 6 0 -0.928119 0.737317 1.721094 11 1 0 -1.785761 1.319647 1.436420 12 6 0 0.000249 -1.455726 -1.242045 13 6 0 1.235029 -0.667038 -0.927202 14 6 0 1.235030 0.667140 -0.927133 15 6 0 0.000253 1.455863 -1.241895 16 6 0 -1.187949 0.666963 -1.704052 17 6 0 -1.187951 -0.666775 -1.704121 18 1 0 2.116006 -1.267398 -0.688347 19 1 0 2.116009 1.267473 -0.688217 20 1 0 -2.042550 1.266835 -2.027097 21 1 0 -2.042553 -1.266612 -2.027227 22 8 0 -0.035553 2.660300 -1.135217 23 8 0 -0.035559 -2.660174 -1.135493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106788 0.000000 3 H 1.103647 1.774580 0.000000 4 C 1.515040 2.178325 2.187772 0.000000 5 H 2.271119 2.675481 2.674373 1.073428 0.000000 6 C 2.344930 3.093007 3.120744 1.353370 2.191281 7 H 3.396447 4.090871 4.126116 2.186250 2.687200 8 C 1.515040 2.178325 2.187772 2.363994 3.394578 9 H 2.271119 2.675481 2.674374 3.394578 4.387029 10 C 2.344930 3.093007 3.120744 2.306114 3.357373 11 H 3.396447 4.090871 4.126116 3.319562 4.335975 12 C 4.140144 5.190561 4.013678 3.397841 3.619250 13 C 3.444520 4.498796 2.986946 3.246327 3.574135 14 C 3.444516 4.498789 2.986939 3.700358 4.315962 15 C 4.140137 5.190546 4.013666 4.292824 5.086472 16 C 4.826578 5.899859 4.890137 4.505868 5.202465 17 C 4.826580 5.899864 4.890141 4.141242 4.605919 18 H 3.514480 4.435966 2.839349 3.366179 3.420165 19 H 3.514474 4.435952 2.839335 4.162166 4.776829 20 H 5.658060 6.688591 5.816206 5.357916 6.110609 21 H 5.658064 6.688601 5.816213 4.766359 5.121057 22 O 4.626814 5.568086 4.535449 5.054338 5.952069 23 O 4.626826 5.568112 4.535469 3.601209 3.476500 6 7 8 9 10 6 C 0.000000 7 H 1.075034 0.000000 8 C 2.306114 3.319562 0.000000 9 H 3.357373 4.335975 1.073428 0.000000 10 C 1.474856 2.246910 1.353370 2.191281 0.000000 11 H 2.246910 2.639516 2.186250 2.687200 1.075034 12 C 3.187078 3.222075 4.292794 5.086430 3.801513 13 C 3.420124 3.890674 3.700338 4.315934 3.696606 14 C 3.696627 4.319612 3.246310 3.574103 3.420124 15 C 3.801553 4.250553 3.397813 3.619192 3.187081 16 C 3.710979 3.763872 4.141204 4.605853 3.435708 17 C 3.435727 3.262850 4.505830 5.202406 3.710941 18 H 3.918220 4.443022 4.162154 4.776817 4.369323 19 H 4.369344 5.141158 3.366177 3.420152 3.918235 20 H 4.394087 4.330381 4.766320 5.120984 3.946046 21 H 3.946060 3.473456 5.357875 6.110547 4.394042 22 O 4.527707 5.051497 3.601186 3.476439 3.557113 23 O 3.557092 3.387283 5.054310 5.952035 4.527660 11 12 13 14 15 11 H 0.000000 12 C 4.250494 0.000000 13 C 4.319583 1.498611 0.000000 14 C 3.890672 2.475967 1.334178 0.000000 15 C 3.222075 2.911589 2.475967 1.498611 0.000000 16 C 3.262812 2.476100 2.872956 2.544490 1.499259 17 C 3.763808 1.499259 2.544490 2.872956 2.476100 18 H 5.141130 2.195102 1.092522 2.139059 3.492703 19 H 4.443041 3.492703 2.139059 1.092522 2.195102 20 H 3.473424 3.493089 3.961333 3.508858 2.196661 21 H 4.330303 2.196661 3.508858 3.961332 3.493089 22 O 3.387314 4.117568 3.567749 2.372840 1.209682 23 O 5.051428 1.209682 2.372840 3.567749 4.117568 16 17 18 19 20 16 C 0.000000 17 C 1.333738 0.000000 18 H 3.961001 3.508372 0.000000 19 H 3.508372 3.961000 2.534871 0.000000 20 H 1.092953 2.138574 5.050562 4.368777 0.000000 21 H 2.138574 1.092953 4.368777 5.050562 2.533446 22 O 2.371705 3.566665 4.500635 2.601729 2.601006 23 O 3.566666 2.371705 2.601729 4.500635 4.499374 21 22 23 21 H 0.000000 22 O 4.499374 0.000000 23 O 2.601006 5.320475 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0116948 0.8402964 0.6076975 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5807158729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000145 0.000000 0.000286 Rot= 1.000000 0.000000 -0.000074 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(RPM6) = 0.569135820535E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.58D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.76D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.02D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=1.84D-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 -0.000117660 -0.000000015 0.000362747 2 1 -0.000003879 -0.000000002 0.000026689 3 1 -0.000013776 0.000000001 0.000028646 4 6 -0.000129130 -0.000001891 0.000396962 5 1 -0.000011501 -0.000000203 0.000035099 6 6 -0.000128001 0.000001344 0.000380378 7 1 -0.000010604 -0.000000069 0.000031404 8 6 -0.000129139 0.000001861 0.000396995 9 1 -0.000011502 0.000000200 0.000035101 10 6 -0.000128014 -0.000001373 0.000380413 11 1 -0.000010605 0.000000067 0.000031405 12 6 0.000090357 0.000015186 -0.000229775 13 6 0.000162996 -0.000021773 -0.000623020 14 6 0.000162998 0.000021829 -0.000623023 15 6 0.000090363 -0.000015167 -0.000229783 16 6 -0.000023590 0.000005968 0.000048642 17 6 -0.000023592 -0.000005979 0.000048647 18 1 -0.000000373 0.000007173 -0.000081994 19 1 -0.000000373 -0.000007165 -0.000081996 20 1 0.000002139 -0.000003856 0.000025683 21 1 0.000002139 0.000003852 0.000025685 22 8 0.000115371 -0.000030132 -0.000192449 23 8 0.000115374 0.000030142 -0.000192455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623023 RMS 0.000165894 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000027( 1) 3 H 1 -0.000021( 2) 2 -0.000124( 23) 4 C 1 0.000211( 3) 3 -0.000040( 24) 2 0.000000( 44) 0 5 H 4 -0.000001( 4) 1 -0.000012( 25) 3 0.000062( 45) 0 6 C 4 0.000105( 5) 1 -0.000298( 26) 3 -0.000005( 46) 0 7 H 6 0.000005( 6) 4 0.000013( 27) 1 0.000053( 47) 0 8 C 1 -0.000139( 7) 4 0.000407( 28) 6 -0.001050( 48) 0 9 H 8 -0.000001( 8) 1 -0.000012( 29) 4 -0.000062( 49) 0 10 C 8 0.000105( 9) 1 -0.000298( 30) 4 0.001056( 50) 0 11 H 10 0.000005( 10) 8 0.000013( 31) 1 -0.000053( 51) 0 12 C 4 0.001943( 11) 1 0.002864( 32) 8 0.004167( 52) 0 13 C 12 -0.000476( 12) 4 0.006886( 33) 1 0.002771( 53) 0 14 C 13 -0.000031( 13) 12 -0.001044( 34) 4 -0.003605( 54) 0 15 C 14 -0.000009( 14) 13 -0.000289( 35) 12 -0.000345( 55) 0 16 C 15 -0.000032( 15) 14 -0.000139( 36) 13 0.000573( 56) 0 17 C 16 0.000002( 16) 15 -0.000057( 37) 14 0.000161( 57) 0 18 H 13 -0.000015( 17) 12 -0.000066( 38) 4 0.000140( 58) 0 19 H 14 -0.000015( 18) 13 0.000001( 39) 12 0.000145( 59) 0 20 H 16 -0.000015( 19) 15 -0.000010( 40) 14 -0.000039( 60) 0 21 H 17 -0.000015( 20) 16 0.000010( 41) 15 -0.000036( 61) 0 22 O 15 -0.000016( 21) 14 0.000007( 42) 13 0.000437( 62) 0 23 O 12 -0.000016( 22) 4 0.000392( 43) 1 -0.000334( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006885989 RMS 0.001275646 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 = 0.000000091 at pt 47 Maximum DWI gradient std dev = 0.014803959 at pt 72 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29938 NET REACTION COORDINATE UP TO THIS POINT = 8.68203 # 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 1.170696 -0.000114 2.462838 2 1 0 1.479521 -0.000153 3.525582 3 1 0 2.096112 -0.000077 1.861313 4 6 0 0.277716 -1.182124 2.145426 5 1 0 0.618652 -2.193592 2.258969 6 6 0 -0.932207 -0.737562 1.733208 7 1 0 -1.789835 -1.319839 1.448483 8 6 0 0.277685 1.181898 2.145523 9 1 0 0.618595 2.193366 2.259148 10 6 0 -0.932227 0.737338 1.733269 11 1 0 -1.789870 1.319616 1.448592 12 6 0 0.002738 -1.455599 -1.249378 13 6 0 1.240658 -0.667006 -0.946645 14 6 0 1.240660 0.667109 -0.946576 15 6 0 0.002742 1.455737 -1.249228 16 6 0 -1.189076 0.666961 -1.702149 17 6 0 -1.189077 -0.666774 -1.702218 18 1 0 2.123996 -1.267389 -0.716649 19 1 0 2.123999 1.267467 -0.716519 20 1 0 -2.046233 1.266875 -2.018286 21 1 0 -2.046236 -1.266653 -2.018416 22 8 0 -0.032609 2.659934 -1.140175 23 8 0 -0.032615 -2.659808 -1.140451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106705 0.000000 3 H 1.103734 1.774817 0.000000 4 C 1.515028 2.178582 2.187354 0.000000 5 H 2.271048 2.675178 2.674420 1.073405 0.000000 6 C 2.344865 3.093995 3.119457 1.353319 2.191258 7 H 3.396371 4.092016 4.124655 2.186198 2.687218 8 C 1.515028 2.178582 2.187354 2.364021 3.394563 9 H 2.271048 2.675177 2.674420 3.394563 4.386958 10 C 2.344865 3.093995 3.119457 2.306115 3.357371 11 H 3.396371 4.092016 4.124656 3.319516 4.335934 12 C 4.154891 5.205713 4.022084 3.416884 3.637648 13 C 3.474797 4.527975 3.010186 3.279254 3.604624 14 C 3.474794 4.527968 3.010179 3.729263 4.341201 15 C 4.154884 5.205699 4.022071 4.307853 5.099450 16 C 4.833284 5.907252 4.892408 4.513804 5.209712 17 C 4.833287 5.907257 4.892413 4.149871 4.614116 18 H 3.553014 4.474120 2.872759 3.406977 3.460955 19 H 3.553008 4.474107 2.872745 4.195234 4.806093 20 H 5.659892 6.691096 5.815108 5.360488 6.113212 21 H 5.659896 6.691106 5.815115 4.769222 5.124146 22 O 4.637403 5.579596 4.540489 5.064868 5.961127 23 O 4.637416 5.579622 4.540510 3.616192 3.492501 6 7 8 9 10 6 C 0.000000 7 H 1.075007 0.000000 8 C 2.306115 3.319517 0.000000 9 H 3.357371 4.335934 1.073405 0.000000 10 C 1.474900 2.246903 1.353319 2.191259 0.000000 11 H 2.246903 2.639455 2.186198 2.687218 1.075007 12 C 3.207105 3.241944 4.307823 5.099410 3.818287 13 C 3.450788 3.917488 3.729244 4.341175 3.724990 14 C 3.725010 4.343751 3.279238 3.604593 3.450788 15 C 3.818326 4.265536 3.416857 3.637592 3.207109 16 C 3.720262 3.772900 4.149835 4.614051 3.445725 17 C 3.445743 3.273274 4.513766 5.209654 3.720225 18 H 3.952581 4.473099 4.195223 4.806082 4.400173 19 H 4.400193 5.167154 3.406976 3.460943 3.952596 20 H 4.396878 4.333050 4.769184 5.124074 3.949125 21 H 3.949137 3.476774 5.360448 6.113151 4.396833 22 O 4.539668 5.062370 3.616170 3.492442 3.572446 23 O 3.572424 3.403809 5.064841 5.961094 4.539622 11 12 13 14 15 11 H 0.000000 12 C 4.265478 0.000000 13 C 4.343722 1.498657 0.000000 14 C 3.917487 2.475890 1.334115 0.000000 15 C 3.241946 2.911336 2.475890 1.498657 0.000000 16 C 3.273237 2.476022 2.872954 2.544505 1.499244 17 C 3.772837 1.499244 2.544505 2.872954 2.476022 18 H 5.167127 2.195213 1.092540 2.139026 3.492674 19 H 4.473119 3.492674 2.139026 1.092540 2.195213 20 H 3.476743 3.493046 3.961309 3.508838 2.196683 21 H 4.332973 2.196683 3.508838 3.961309 3.493046 22 O 3.403841 4.117133 3.567519 2.372771 1.209642 23 O 5.062302 1.209642 2.372771 3.567519 4.117133 16 17 18 19 20 16 C 0.000000 17 C 1.333735 0.000000 18 H 3.960980 3.508353 0.000000 19 H 3.508353 3.960980 2.534856 0.000000 20 H 1.092959 2.138601 5.050501 4.368688 0.000000 21 H 2.138601 1.092959 4.368688 5.050501 2.533529 22 O 2.371744 3.566552 4.500465 2.601809 2.601225 23 O 3.566552 2.371744 2.601809 4.500465 4.499343 21 22 23 21 H 0.000000 22 O 4.499343 0.000000 23 O 2.601225 5.319741 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0098009 0.8329991 0.6046513 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.0218785504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000166 0.000000 0.000314 Rot= 1.000000 0.000000 -0.000079 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(RPM6) = 0.557889160120E-02 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.01D-07 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.21D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-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 -0.000096778 -0.000000009 0.000279060 2 1 -0.000003388 -0.000000002 0.000020160 3 1 -0.000011389 -0.000000001 0.000022536 4 6 -0.000107280 -0.000001467 0.000310671 5 1 -0.000009356 -0.000000252 0.000026923 6 6 -0.000112637 0.000001342 0.000312284 7 1 -0.000009653 -0.000000089 0.000026547 8 6 -0.000107290 0.000001445 0.000310699 9 1 -0.000009356 0.000000250 0.000026926 10 6 -0.000112640 -0.000001365 0.000312293 11 1 -0.000009653 0.000000088 0.000026549 12 6 0.000075774 0.000016144 -0.000184025 13 6 0.000126293 -0.000019863 -0.000495307 14 6 0.000126287 0.000019908 -0.000495284 15 6 0.000075766 -0.000016132 -0.000184000 16 6 -0.000017840 0.000007553 0.000065285 17 6 -0.000017832 -0.000007566 0.000065262 18 1 -0.000004606 0.000007061 -0.000065968 19 1 -0.000004607 -0.000007054 -0.000065966 20 1 0.000005349 -0.000004588 0.000025494 21 1 0.000005351 0.000004585 0.000025491 22 8 0.000109748 -0.000019561 -0.000182828 23 8 0.000109738 0.000019574 -0.000182802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495307 RMS 0.000134179 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000020( 1) 3 H 1 -0.000017( 2) 2 -0.000102( 23) 4 C 1 0.000154( 3) 3 -0.000034( 24) 2 0.000000( 44) 0 5 H 4 -0.000001( 4) 1 -0.000009( 25) 3 0.000048( 45) 0 6 C 4 0.000095( 5) 1 -0.000241( 26) 3 0.000000( 46) 0 7 H 6 0.000004( 6) 4 0.000012( 27) 1 0.000045( 47) 0 8 C 1 -0.000103( 7) 4 0.000300( 28) 6 -0.000872( 48) 0 9 H 8 -0.000001( 8) 1 -0.000009( 29) 4 -0.000048( 49) 0 10 C 8 0.000095( 9) 1 -0.000241( 30) 4 0.000872( 50) 0 11 H 10 0.000004( 10) 8 0.000012( 31) 1 -0.000045( 51) 0 12 C 4 0.001539( 11) 1 0.002224( 32) 8 0.003407( 52) 0 13 C 12 -0.000353( 12) 4 0.005602( 33) 1 0.002345( 53) 0 14 C 13 -0.000023( 13) 12 -0.000792( 34) 4 -0.002927( 54) 0 15 C 14 -0.000045( 14) 13 -0.000288( 35) 12 -0.000124( 55) 0 16 C 15 -0.000059( 15) 14 -0.000231( 36) 13 0.000635( 56) 0 17 C 16 0.000003( 16) 15 -0.000099( 37) 14 0.000182( 57) 0 18 H 13 -0.000017( 17) 12 -0.000055( 38) 4 0.000110( 58) 0 19 H 14 -0.000017( 18) 13 0.000003( 39) 12 0.000115( 59) 0 20 H 16 -0.000017( 19) 15 -0.000012( 40) 14 -0.000036( 60) 0 21 H 17 -0.000017( 20) 16 0.000012( 41) 15 -0.000033( 61) 0 22 O 15 -0.000007( 21) 14 0.000006( 42) 13 0.000414( 62) 0 23 O 12 -0.000007( 22) 4 0.000371( 43) 1 -0.000317( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005602496 RMS 0.001038726 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 = 0.000000077 at pt 63 Maximum DWI gradient std dev = 0.018384084 at pt 192 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29936 NET REACTION COORDINATE UP TO THIS POINT = 8.98139 # 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 1.166732 -0.000114 2.473493 2 1 0 1.477860 -0.000154 3.535493 3 1 0 2.090721 -0.000077 1.869648 4 6 0 0.273312 -1.182136 2.157409 5 1 0 0.614221 -2.193556 2.271253 6 6 0 -0.936683 -0.737582 1.745540 7 1 0 -1.794432 -1.319806 1.461169 8 6 0 0.273281 1.181909 2.157507 9 1 0 0.614163 2.193330 2.271434 10 6 0 -0.936703 0.737357 1.745601 11 1 0 -1.794467 1.319582 1.461278 12 6 0 0.005376 -1.455520 -1.256595 13 6 0 1.246218 -0.666978 -0.965734 14 6 0 1.246220 0.667082 -0.965665 15 6 0 0.005380 1.455658 -1.256445 16 6 0 -1.190312 0.666960 -1.699118 17 6 0 -1.190314 -0.666773 -1.699187 18 1 0 2.131805 -1.267374 -0.744492 19 1 0 2.131808 1.267454 -0.744362 20 1 0 -2.050212 1.266899 -2.007699 21 1 0 -2.050215 -1.266678 -2.007830 22 8 0 -0.029133 2.659719 -1.146015 23 8 0 -0.029139 -2.659592 -1.146291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106637 0.000000 3 H 1.103805 1.775004 0.000000 4 C 1.515019 2.178791 2.187017 0.000000 5 H 2.270981 2.674918 2.674451 1.073383 0.000000 6 C 2.344809 3.094794 3.118411 1.353275 2.191242 7 H 3.396304 4.092945 4.123463 2.186154 2.687245 8 C 1.515019 2.178791 2.187017 2.364045 3.394547 9 H 2.270981 2.674918 2.674451 3.394547 4.386886 10 C 2.344809 3.094794 3.118411 2.306117 3.357369 11 H 3.396304 4.092945 4.123464 3.319473 4.335895 12 C 4.168994 5.220193 4.029934 3.435398 3.655285 13 C 3.504184 4.556243 3.032710 3.311489 3.634274 14 C 3.504180 4.556236 3.032702 3.757625 4.365812 15 C 4.168987 5.220178 4.029921 4.322516 5.111957 16 C 4.838525 5.913150 4.893486 4.520415 5.215625 17 C 4.838529 5.913156 4.893491 4.157058 4.620802 18 H 3.590647 4.511293 2.905418 3.447070 3.500799 19 H 3.590639 4.511279 2.905403 4.227856 4.834831 20 H 5.659959 6.691764 5.812605 5.361405 6.114196 21 H 5.659964 6.691774 5.812612 4.770236 5.125318 22 O 4.648188 5.591285 4.545604 5.075818 5.970420 23 O 4.648200 5.591311 4.545625 3.631637 3.508662 6 7 8 9 10 6 C 0.000000 7 H 1.074982 0.000000 8 C 2.306117 3.319474 0.000000 9 H 3.357369 4.335895 1.073383 0.000000 10 C 1.474939 2.246892 1.353275 2.191242 0.000000 11 H 2.246892 2.639389 2.186154 2.687245 1.074982 12 C 3.227341 3.262510 4.322488 5.111919 3.835285 13 C 3.481530 3.944818 3.757608 4.365788 3.753483 14 C 3.753502 4.368387 3.311473 3.634245 3.481530 15 C 3.835322 4.281115 3.435371 3.655230 3.227345 16 C 3.728637 3.781482 4.157022 4.620738 3.454759 17 C 3.454777 3.283178 4.520379 5.215569 3.728601 18 H 3.987049 4.503668 4.227848 4.834823 4.431168 19 H 4.431187 5.193615 3.447068 3.500788 3.987063 20 H 4.398260 4.334687 4.770198 5.125246 3.950643 21 H 3.950657 3.478822 5.361366 6.114137 4.398217 22 O 4.552625 5.074476 3.631616 3.508605 3.588956 23 O 3.588934 3.422006 5.075793 5.970388 4.552579 11 12 13 14 15 11 H 0.000000 12 C 4.281059 0.000000 13 C 4.368360 1.498696 0.000000 14 C 3.944817 2.475838 1.334060 0.000000 15 C 3.262512 2.911179 2.475838 1.498696 0.000000 16 C 3.283142 2.475968 2.872964 2.544532 1.499228 17 C 3.781421 1.499228 2.544532 2.872964 2.475968 18 H 5.193590 2.195301 1.092560 2.138995 3.492661 19 H 4.503687 3.492661 2.138995 1.092560 2.195301 20 H 3.478790 3.493017 3.961316 3.508857 2.196696 21 H 4.334612 2.196696 3.508857 3.961316 3.493017 22 O 3.422038 4.116869 3.567342 2.372689 1.209607 23 O 5.074409 1.209607 2.372689 3.567342 4.116869 16 17 18 19 20 16 C 0.000000 17 C 1.333733 0.000000 18 H 3.960987 3.508367 0.000000 19 H 3.508366 3.960987 2.534827 0.000000 20 H 1.092967 2.138619 5.050494 4.368674 0.000000 21 H 2.138619 1.092967 4.368674 5.050494 2.533577 22 O 2.371782 3.566495 4.500325 2.601806 2.601386 23 O 3.566495 2.371782 2.601806 4.500325 4.499344 21 22 23 21 H 0.000000 22 O 4.499344 0.000000 23 O 2.601386 5.319311 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0078175 0.8259276 0.6016817 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.4758677378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000190 0.000000 0.000345 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.548886427748E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.64D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.07D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.00D-07 Max=8.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.20D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.64D-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 -0.000079147 -0.000000006 0.000208413 2 1 -0.000002916 -0.000000001 0.000014557 3 1 -0.000009514 0.000000000 0.000017200 4 6 -0.000088657 -0.000001020 0.000237140 5 1 -0.000007596 -0.000000261 0.000020140 6 6 -0.000097446 0.000001259 0.000249940 7 1 -0.000008529 -0.000000085 0.000021849 8 6 -0.000088667 0.000001004 0.000237169 9 1 -0.000007599 0.000000259 0.000020148 10 6 -0.000097448 -0.000001276 0.000249949 11 1 -0.000008531 0.000000084 0.000021854 12 6 0.000061280 0.000017239 -0.000144578 13 6 0.000095766 -0.000017793 -0.000386280 14 6 0.000095767 0.000017825 -0.000386280 15 6 0.000061284 -0.000017230 -0.000144594 16 6 -0.000012134 0.000009893 0.000079247 17 6 -0.000012141 -0.000009903 0.000079263 18 1 -0.000007916 0.000006904 -0.000052249 19 1 -0.000007913 -0.000006899 -0.000052250 20 1 0.000009146 -0.000005582 0.000025557 21 1 0.000009143 0.000005577 0.000025559 22 8 0.000101883 -0.000011356 -0.000170869 23 8 0.000101886 0.000011368 -0.000170884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386280 RMS 0.000107102 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000015( 1) 3 H 1 -0.000014( 2) 2 -0.000083( 23) 4 C 1 0.000106( 3) 3 -0.000029( 24) 2 0.000000( 44) 0 5 H 4 -0.000001( 4) 1 -0.000005( 25) 3 0.000037( 45) 0 6 C 4 0.000083( 5) 1 -0.000189( 26) 3 0.000005( 46) 0 7 H 6 0.000004( 6) 4 0.000011( 27) 1 0.000037( 47) 0 8 C 1 -0.000072( 7) 4 0.000208( 28) 6 -0.000708( 48) 0 9 H 8 -0.000001( 8) 1 -0.000005( 29) 4 -0.000037( 49) 0 10 C 8 0.000083( 9) 1 -0.000189( 30) 4 0.000703( 50) 0 11 H 10 0.000004( 10) 8 0.000011( 31) 1 -0.000037( 51) 0 12 C 4 0.001186( 11) 1 0.001678( 32) 8 0.002724( 52) 0 13 C 12 -0.000245( 12) 4 0.004487( 33) 1 0.001958( 53) 0 14 C 13 -0.000018( 13) 12 -0.000582( 34) 4 -0.002319( 54) 0 15 C 14 -0.000076( 14) 13 -0.000297( 35) 12 0.000070( 55) 0 16 C 15 -0.000085( 15) 14 -0.000318( 36) 13 0.000680( 56) 0 17 C 16 0.000004( 16) 15 -0.000140( 37) 14 0.000197( 57) 0 18 H 13 -0.000017( 17) 12 -0.000045( 38) 4 0.000085( 58) 0 19 H 14 -0.000017( 18) 13 0.000004( 39) 12 0.000090( 59) 0 20 H 16 -0.000021( 19) 15 -0.000014( 40) 14 -0.000033( 60) 0 21 H 17 -0.000021( 20) 16 0.000014( 41) 15 -0.000030( 61) 0 22 O 15 0.000001( 21) 14 0.000007( 42) 13 0.000386( 62) 0 23 O 12 0.000001( 22) 4 0.000346( 43) 1 -0.000295( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004486955 RMS 0.000832358 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 = 0.000000068 at pt 24 Maximum DWI gradient std dev = 0.023636347 at pt 288 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29932 NET REACTION COORDINATE UP TO THIS POINT = 9.28070 # 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 1.162633 -0.000115 2.483391 2 1 0 1.476158 -0.000155 3.544628 3 1 0 2.085165 -0.000077 1.877216 4 6 0 0.268703 -1.182146 2.168831 5 1 0 0.609657 -2.193521 2.282756 6 6 0 -0.941562 -0.737600 1.757866 7 1 0 -1.799550 -1.319770 1.474199 8 6 0 0.268671 1.181919 2.168930 9 1 0 0.609598 2.193293 2.282940 10 6 0 -0.941582 0.737374 1.757928 11 1 0 -1.799586 1.319545 1.474311 12 6 0 0.008189 -1.455498 -1.263606 13 6 0 1.251729 -0.666952 -0.984348 14 6 0 1.251730 0.667059 -0.984279 15 6 0 0.008192 1.455636 -1.263456 16 6 0 -1.191690 0.666959 -1.694618 17 6 0 -1.191692 -0.666773 -1.694686 18 1 0 2.139456 -1.267348 -0.771739 19 1 0 2.139459 1.267430 -0.771609 20 1 0 -2.054561 1.266903 -1.994828 21 1 0 -2.054565 -1.266684 -1.994958 22 8 0 -0.025056 2.659690 -1.152862 23 8 0 -0.025063 -2.659563 -1.153138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106581 0.000000 3 H 1.103863 1.775149 0.000000 4 C 1.515011 2.178961 2.186747 0.000000 5 H 2.270917 2.674696 2.674468 1.073363 0.000000 6 C 2.344761 3.095434 3.117572 1.353238 2.191232 7 H 3.396245 4.093693 4.122501 2.186120 2.687282 8 C 1.515011 2.178961 2.186747 2.364065 3.394528 9 H 2.270917 2.674696 2.674468 3.394528 4.386814 10 C 2.344761 3.095434 3.117572 2.306120 3.357370 11 H 3.396245 4.093693 4.122501 3.319433 4.335858 12 C 4.182209 5.233744 4.036935 3.453145 3.671938 13 C 3.532396 4.583297 3.054158 3.342798 3.662872 14 C 3.532392 4.583289 3.054150 3.785235 4.389612 15 C 4.182201 5.233730 4.036921 4.336629 5.123839 16 C 4.841857 5.917107 4.892924 4.525281 5.219837 17 C 4.841860 5.917113 4.892929 4.162346 4.625567 18 H 3.627111 4.547172 2.936986 3.486248 3.539495 19 H 3.627104 4.547158 2.936970 4.259852 4.862882 20 H 5.657748 6.690066 5.808209 5.360172 6.113127 21 H 5.657753 6.690076 5.808217 4.768842 5.124056 22 O 4.659131 5.603109 4.550688 5.087203 5.979965 23 O 4.659144 5.603135 4.550711 3.647538 3.524973 6 7 8 9 10 6 C 0.000000 7 H 1.074957 0.000000 8 C 2.306120 3.319433 0.000000 9 H 3.357370 4.335858 1.073363 0.000000 10 C 1.474974 2.246876 1.353238 2.191232 0.000000 11 H 2.246876 2.639315 2.186120 2.687282 1.074957 12 C 3.247568 3.283583 4.336603 5.123804 3.852327 13 C 3.512157 3.972521 3.785219 4.389590 3.781906 14 C 3.781924 4.393394 3.342785 3.662847 3.512159 15 C 3.852363 4.297158 3.453121 3.671887 3.247573 16 C 3.735638 3.789193 4.162312 4.625506 3.462309 17 C 3.462325 3.292071 4.525246 5.219783 3.735603 18 H 4.021468 4.534617 4.259845 4.862876 4.462165 19 H 4.462183 5.220445 3.486248 3.539487 4.021483 20 H 4.397671 4.334750 4.768806 5.123987 3.949975 21 H 3.949987 3.478923 5.360135 6.113070 4.397628 22 O 4.566606 5.087865 3.647517 3.524918 3.606662 23 O 3.606640 3.441911 5.087179 5.979936 4.566562 11 12 13 14 15 11 H 0.000000 12 C 4.297104 0.000000 13 C 4.393369 1.498727 0.000000 14 C 3.972522 2.475816 1.334011 0.000000 15 C 3.283587 2.911135 2.475816 1.498727 0.000000 16 C 3.292037 2.475945 2.872995 2.544580 1.499210 17 C 3.789134 1.499210 2.544580 2.872995 2.475945 18 H 5.220421 2.195366 1.092582 2.138962 3.492665 19 H 4.534638 3.492665 2.138962 1.092582 2.195366 20 H 3.478894 3.493006 3.961366 3.508930 2.196697 21 H 4.334676 2.196697 3.508930 3.961366 3.493006 22 O 3.441944 4.116812 3.567229 2.372590 1.209579 23 O 5.087800 1.209579 2.372590 3.567229 4.116812 16 17 18 19 20 16 C 0.000000 17 C 1.333732 0.000000 18 H 3.961033 3.508428 0.000000 19 H 3.508428 3.961033 2.534777 0.000000 20 H 1.092980 2.138628 5.050560 4.368761 0.000000 21 H 2.138628 1.092980 4.368761 5.050559 2.533587 22 O 2.371816 3.566506 4.500221 2.601705 2.601471 23 O 3.566506 2.371816 2.601705 4.500221 4.499382 21 22 23 21 H 0.000000 22 O 4.499382 0.000000 23 O 2.601471 5.319252 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0057243 0.8191712 0.5988373 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9489271497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000217 0.000000 0.000379 Rot= 1.000000 0.000000 -0.000092 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(RPM6) = 0.541787905064E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.67D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.71D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.04D-07 Max=5.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.97D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.19D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.54D-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 -0.000064312 -0.000000004 0.000149341 2 1 -0.000002509 -0.000000001 0.000009785 3 1 -0.000008064 0.000000000 0.000012626 4 6 -0.000072894 -0.000000542 0.000175013 5 1 -0.000006159 -0.000000236 0.000014541 6 6 -0.000082774 0.000001091 0.000193954 7 1 -0.000007301 -0.000000052 0.000017454 8 6 -0.000072902 0.000000531 0.000175040 9 1 -0.000006160 0.000000234 0.000014545 10 6 -0.000082779 -0.000001103 0.000193966 11 1 -0.000007301 0.000000051 0.000017456 12 6 0.000046453 0.000017947 -0.000111094 13 6 0.000070561 -0.000015608 -0.000294549 14 6 0.000070561 0.000015633 -0.000294548 15 6 0.000046452 -0.000017941 -0.000111091 16 6 -0.000005884 0.000013346 0.000090124 17 6 -0.000005881 -0.000013360 0.000090111 18 1 -0.000010417 0.000006701 -0.000040687 19 1 -0.000010418 -0.000006697 -0.000040688 20 1 0.000013850 -0.000006928 0.000025849 21 1 0.000013853 0.000006926 0.000025848 22 8 0.000092015 -0.000006527 -0.000156497 23 8 0.000092011 0.000006536 -0.000156499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294549 RMS 0.000084316 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000010( 1) 3 H 1 -0.000011( 2) 2 -0.000070( 23) 4 C 1 0.000065( 3) 3 -0.000027( 24) 2 0.000000( 44) 0 5 H 4 -0.000001( 4) 1 -0.000003( 25) 3 0.000027( 45) 0 6 C 4 0.000072( 5) 1 -0.000142( 26) 3 0.000011( 46) 0 7 H 6 0.000004( 6) 4 0.000009( 27) 1 0.000030( 47) 0 8 C 1 -0.000046( 7) 4 0.000130( 28) 6 -0.000561( 48) 0 9 H 8 -0.000001( 8) 1 -0.000003( 29) 4 -0.000027( 49) 0 10 C 8 0.000072( 9) 1 -0.000142( 30) 4 0.000550( 50) 0 11 H 10 0.000004( 10) 8 0.000009( 31) 1 -0.000030( 51) 0 12 C 4 0.000883( 11) 1 0.001217( 32) 8 0.002121( 52) 0 13 C 12 -0.000153( 12) 4 0.003522( 33) 1 0.001610( 53) 0 14 C 13 -0.000016( 13) 12 -0.000412( 34) 4 -0.001780( 54) 0 15 C 14 -0.000106( 14) 13 -0.000319( 35) 12 0.000228( 55) 0 16 C 15 -0.000110( 15) 14 -0.000403( 36) 13 0.000702( 56) 0 17 C 16 0.000006( 16) 15 -0.000180( 37) 14 0.000206( 57) 0 18 H 13 -0.000018( 17) 12 -0.000036( 38) 4 0.000065( 58) 0 19 H 14 -0.000018( 18) 13 0.000005( 39) 12 0.000069( 59) 0 20 H 16 -0.000025( 19) 15 -0.000016( 40) 14 -0.000029( 60) 0 21 H 17 -0.000025( 20) 16 0.000016( 41) 15 -0.000026( 61) 0 22 O 15 0.000005( 21) 14 0.000008( 42) 13 0.000352( 62) 0 23 O 12 0.000005( 22) 4 0.000317( 43) 1 -0.000267( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003522009 RMS 0.000655061 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 = 0.000000060 at pt 30 Maximum DWI gradient std dev = 0.031849058 at pt 289 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29925 NET REACTION COORDINATE UP TO THIS POINT = 9.57996 # 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 1.158363 -0.000115 2.492273 2 1 0 1.474434 -0.000156 3.552709 3 1 0 2.079372 -0.000076 1.883699 4 6 0 0.263842 -1.182156 2.179461 5 1 0 0.604912 -2.193485 2.293263 6 6 0 -0.946883 -0.737616 1.769953 7 1 0 -1.805230 -1.319729 1.487349 8 6 0 0.263810 1.181928 2.179562 9 1 0 0.604852 2.193257 2.293450 10 6 0 -0.946903 0.737390 1.770016 11 1 0 -1.805267 1.319503 1.487462 12 6 0 0.011202 -1.455541 -1.270275 13 6 0 1.257214 -0.666929 -1.002320 14 6 0 1.257216 0.667037 -1.002251 15 6 0 0.011205 1.455679 -1.270124 16 6 0 -1.193232 0.666959 -1.688242 17 6 0 -1.193234 -0.666774 -1.688311 18 1 0 2.146977 -1.267308 -0.798211 19 1 0 2.146980 1.267392 -0.798080 20 1 0 -2.059342 1.266885 -1.979081 21 1 0 -2.059345 -1.266668 -1.979212 22 8 0 -0.020314 2.659877 -1.160810 23 8 0 -0.020320 -2.659749 -1.161086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106538 0.000000 3 H 1.103911 1.775259 0.000000 4 C 1.515004 2.179097 2.186535 0.000000 5 H 2.270856 2.674503 2.674476 1.073344 0.000000 6 C 2.344720 3.095940 3.116909 1.353207 2.191227 7 H 3.396195 4.094287 4.121737 2.186094 2.687328 8 C 1.515004 2.179097 2.186535 2.364084 3.394509 9 H 2.270856 2.674503 2.674476 3.394509 4.386743 10 C 2.344720 3.095939 3.116909 2.306123 3.357372 11 H 3.396195 4.094287 4.121737 3.319394 4.335824 12 C 4.194163 5.245986 4.042679 3.469762 3.687256 13 C 3.559015 4.608694 3.074043 3.372829 3.690087 14 C 3.559011 4.608686 3.074034 3.811771 4.412313 15 C 4.194155 5.245971 4.042665 4.349901 5.134844 16 C 4.842694 5.918534 4.890157 4.527849 5.221862 17 C 4.842698 5.918540 4.890163 4.165135 4.627862 18 H 3.662024 4.581320 2.967000 3.524199 3.576728 19 H 3.662016 4.581306 2.966983 4.290950 4.889995 20 H 5.652603 6.685332 5.801312 5.356161 6.109446 21 H 5.652608 6.685342 5.801320 4.764337 5.119697 22 O 4.670101 5.614918 4.555553 5.098958 5.989712 23 O 4.670115 5.614944 4.555577 3.663781 3.541306 6 7 8 9 10 6 C 0.000000 7 H 1.074933 0.000000 8 C 2.306123 3.319394 0.000000 9 H 3.357372 4.335824 1.073344 0.000000 10 C 1.475005 2.246856 1.353207 2.191227 0.000000 11 H 2.246856 2.639233 2.186094 2.687328 1.074933 12 C 3.267465 3.304899 4.349877 5.134811 3.869145 13 C 3.542392 4.000395 3.811758 4.412295 3.809999 14 C 3.810015 4.418588 3.372818 3.690064 3.542394 15 C 3.869179 4.313466 3.469738 3.687208 3.267471 16 C 3.740672 3.795503 4.165102 4.627804 3.467735 17 C 3.467751 3.299349 4.527816 5.221811 3.740639 18 H 4.055615 4.565794 4.290945 4.889993 4.492961 19 H 4.492977 5.247509 3.524200 3.576723 4.055630 20 H 4.394411 4.332583 4.764301 5.119631 3.946342 21 H 3.946354 3.476267 5.356125 6.109392 4.394370 22 O 4.581578 5.102542 3.663761 3.541254 3.625502 23 O 3.625480 3.463490 5.098936 5.989686 4.581536 11 12 13 14 15 11 H 0.000000 12 C 4.313414 0.000000 13 C 4.418565 1.498751 0.000000 14 C 4.000398 2.475828 1.333967 0.000000 15 C 3.304905 2.911220 2.475828 1.498751 0.000000 16 C 3.299317 2.475957 2.873053 2.544657 1.499191 17 C 3.795446 1.499191 2.544657 2.873053 2.475956 18 H 5.247487 2.195407 1.092608 2.138925 3.492690 19 H 4.565816 3.492690 2.138925 1.092608 2.195407 20 H 3.476239 3.493016 3.961470 3.509070 2.196686 21 H 4.332512 2.196686 3.509070 3.961470 3.493016 22 O 3.463524 4.116993 3.567189 2.372474 1.209559 23 O 5.102479 1.209559 2.372474 3.567189 4.116993 16 17 18 19 20 16 C 0.000000 17 C 1.333732 0.000000 18 H 3.961128 3.508551 0.000000 19 H 3.508551 3.961128 2.534700 0.000000 20 H 1.092998 2.138627 5.050714 4.368971 0.000000 21 H 2.138627 1.092998 4.368971 5.050714 2.533552 22 O 2.371844 3.566595 4.500156 2.601490 2.601467 23 O 3.566595 2.371844 2.601490 4.500156 4.499465 21 22 23 21 H 0.000000 22 O 4.499464 0.000000 23 O 2.601467 5.319626 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0035029 0.8128601 0.5961908 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4504501694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000248 0.000000 0.000414 Rot= 1.000000 0.000000 -0.000101 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(RPM6) = 0.536279068604E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.70D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.70D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.01D-07 Max=5.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.92D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.18D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.64D-09 Max=1.45D-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 -0.000051882 -0.000000001 0.000100581 2 1 -0.000002165 -0.000000001 0.000005740 3 1 -0.000006985 0.000000001 0.000008788 4 6 -0.000059678 -0.000000006 0.000123209 5 1 -0.000004993 -0.000000178 0.000009971 6 6 -0.000068941 0.000000840 0.000145006 7 1 -0.000006014 0.000000007 0.000013496 8 6 -0.000059682 -0.000000001 0.000123227 9 1 -0.000004994 0.000000178 0.000009973 10 6 -0.000068946 -0.000000849 0.000145020 11 1 -0.000006014 -0.000000009 0.000013499 12 6 0.000030828 0.000017447 -0.000083208 13 6 0.000049927 -0.000013381 -0.000218946 14 6 0.000049928 0.000013399 -0.000218946 15 6 0.000030830 -0.000017442 -0.000083212 16 6 0.000001512 0.000018301 0.000097324 17 6 0.000001509 -0.000018313 0.000097333 18 1 -0.000012229 0.000006453 -0.000031133 19 1 -0.000012228 -0.000006450 -0.000031134 20 1 0.000019823 -0.000008733 0.000026294 21 1 0.000019821 0.000008728 0.000026298 22 8 0.000080286 -0.000006460 -0.000139586 23 8 0.000080287 0.000006469 -0.000139593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218946 RMS 0.000065552 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000006( 1) 3 H 1 -0.000009( 2) 2 -0.000065( 23) 4 C 1 0.000030( 3) 3 -0.000028( 24) 2 0.000000( 44) 0 5 H 4 -0.000001( 4) 1 0.000000( 25) 3 0.000019( 45) 0 6 C 4 0.000061( 5) 1 -0.000102( 26) 3 0.000020( 46) 0 7 H 6 0.000003( 6) 4 0.000008( 27) 1 0.000023( 47) 0 8 C 1 -0.000025( 7) 4 0.000066( 28) 6 -0.000436( 48) 0 9 H 8 -0.000001( 8) 1 0.000000( 29) 4 -0.000019( 49) 0 10 C 8 0.000061( 9) 1 -0.000102( 30) 4 0.000416( 50) 0 11 H 10 0.000003( 10) 8 0.000008( 31) 1 -0.000023( 51) 0 12 C 4 0.000626( 11) 1 0.000830( 32) 8 0.001603( 52) 0 13 C 12 -0.000075( 12) 4 0.002693( 33) 1 0.001298( 53) 0 14 C 13 -0.000017( 13) 12 -0.000284( 34) 4 -0.001312( 54) 0 15 C 14 -0.000134( 14) 13 -0.000356( 35) 12 0.000341( 55) 0 16 C 15 -0.000136( 15) 14 -0.000488( 36) 13 0.000692( 56) 0 17 C 16 0.000010( 16) 15 -0.000222( 37) 14 0.000206( 57) 0 18 H 13 -0.000018( 17) 12 -0.000029( 38) 4 0.000048( 58) 0 19 H 14 -0.000018( 18) 13 0.000006( 39) 12 0.000051( 59) 0 20 H 16 -0.000030( 19) 15 -0.000019( 40) 14 -0.000024( 60) 0 21 H 17 -0.000030( 20) 16 0.000019( 41) 15 -0.000022( 61) 0 22 O 15 0.000003( 21) 14 0.000011( 42) 13 0.000312( 62) 0 23 O 12 0.000003( 22) 4 0.000283( 43) 1 -0.000234( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002693100 RMS 0.000506023 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 = 0.000000052 at pt 38 Maximum DWI gradient std dev = 0.045407507 at pt 386 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29916 NET REACTION COORDINATE UP TO THIS POINT = 9.87912 # 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 1.153896 -0.000115 2.499749 2 1 0 1.472736 -0.000157 3.559322 3 1 0 2.073269 -0.000076 1.888635 4 6 0 0.258691 -1.182164 2.188963 5 1 0 0.599943 -2.193451 2.302436 6 6 0 -0.952696 -0.737630 1.781496 7 1 0 -1.811531 -1.319685 1.500338 8 6 0 0.258658 1.181936 2.189065 9 1 0 0.599882 2.193223 2.302626 10 6 0 -0.952717 0.737404 1.781560 11 1 0 -1.811568 1.319458 1.500453 12 6 0 0.014441 -1.455652 -1.276400 13 6 0 1.262705 -0.666909 -1.019434 14 6 0 1.262707 0.667018 -1.019365 15 6 0 0.014444 1.455791 -1.276249 16 6 0 -1.194933 0.666959 -1.679558 17 6 0 -1.194935 -0.666775 -1.679627 18 1 0 2.154404 -1.267253 -0.823690 19 1 0 2.154407 1.267339 -0.823560 20 1 0 -2.064567 1.266843 -1.959869 21 1 0 -2.064570 -1.266628 -1.960000 22 8 0 -0.014868 2.660295 -1.169849 23 8 0 -0.014874 -2.660167 -1.170125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106505 0.000000 3 H 1.103951 1.775341 0.000000 4 C 1.514998 2.179204 2.186372 0.000000 5 H 2.270797 2.674335 2.674475 1.073327 0.000000 6 C 2.344685 3.096329 3.116398 1.353181 2.191229 7 H 3.396151 4.094750 4.121142 2.186077 2.687385 8 C 1.514998 2.179204 2.186372 2.364101 3.394491 9 H 2.270797 2.674335 2.674475 3.394491 4.386674 10 C 2.344685 3.096329 3.116398 2.306128 3.357376 11 H 3.396151 4.094749 4.121143 3.319357 4.335792 12 C 4.204313 5.256357 4.046594 3.484708 3.700706 13 C 3.583448 4.631811 3.091690 3.401079 3.715428 14 C 3.583444 4.631804 3.091681 3.836781 4.433498 15 C 4.204304 5.256343 4.046579 4.361898 5.144586 16 C 4.840309 5.916702 4.884474 4.527442 5.221092 17 C 4.840313 5.916708 4.884480 4.164690 4.627003 18 H 3.694848 4.613133 2.994834 3.560484 3.612043 19 H 3.694840 4.613120 2.994816 4.320775 4.915819 20 H 5.643747 6.676770 5.791179 5.348642 6.102499 21 H 5.643752 6.676780 5.791188 4.755898 5.111457 22 O 4.680784 5.626368 4.559848 5.110865 5.999467 23 O 4.680799 5.626394 4.559873 3.680054 3.557317 6 7 8 9 10 6 C 0.000000 7 H 1.074911 0.000000 8 C 2.306128 3.319357 0.000000 9 H 3.357376 4.335793 1.073327 0.000000 10 C 1.475034 2.246833 1.353181 2.191229 0.000000 11 H 2.246833 2.639142 2.186078 2.687385 1.074911 12 C 3.286584 3.326098 4.361875 5.144556 3.885357 13 C 3.571864 4.028187 3.836770 4.433483 3.837415 14 C 3.837430 4.443740 3.401070 3.715408 3.571867 15 C 3.885390 4.329767 3.484686 3.700660 3.286590 16 C 3.743053 3.799826 4.164658 4.626947 3.470298 17 C 3.470313 3.304339 4.527410 5.221043 3.743020 18 H 4.089201 4.597009 4.320772 4.915819 4.523292 19 H 4.523307 5.274643 3.560487 3.612042 4.089217 20 H 4.387708 4.327491 4.755863 5.111392 3.938884 21 H 3.938894 3.469982 5.348607 6.102446 4.387668 22 O 4.597375 5.118411 3.680036 3.557268 3.645255 23 O 3.645233 3.486580 5.110845 5.999443 4.597334 11 12 13 14 15 11 H 0.000000 12 C 4.329717 0.000000 13 C 4.443719 1.498770 0.000000 14 C 4.028191 2.475876 1.333928 0.000000 15 C 3.326105 2.911443 2.475876 1.498770 0.000000 16 C 3.304309 2.476004 2.873144 2.544769 1.499170 17 C 3.799771 1.499170 2.544769 2.873144 2.476004 18 H 5.274622 2.195423 1.092637 2.138882 3.492736 19 H 4.597032 3.492736 2.138882 1.092637 2.195423 20 H 3.469957 3.493048 3.961635 3.509286 2.196662 21 H 4.327422 2.196662 3.509286 3.961635 3.493048 22 O 3.486615 4.117430 3.567227 2.372340 1.209550 23 O 5.118350 1.209550 2.372340 3.567227 4.117430 16 17 18 19 20 16 C 0.000000 17 C 1.333733 0.000000 18 H 3.961280 3.508742 0.000000 19 H 3.508742 3.961280 2.534592 0.000000 20 H 1.093022 2.138615 5.050966 4.369318 0.000000 21 H 2.138615 1.093022 4.369318 5.050966 2.533471 22 O 2.371866 3.566767 4.500133 2.601153 2.601366 23 O 3.566767 2.371866 2.601153 4.500133 4.499594 21 22 23 21 H 0.000000 22 O 4.499594 0.000000 23 O 2.601366 5.320463 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0011429 0.8071764 0.5938457 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9938506530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Endo_PM6_IRC.chk" B after Tr= -0.000281 0.000000 0.000444 Rot= 1.000000 0.000000 -0.000111 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(RPM6) = 0.532069108499E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.73D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.99D-07 Max=5.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.87D-08 Max=8.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.17D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=1.37D-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 -0.000041509 0.000000000 0.000061033 2 1 -0.000001885 0.000000000 0.000002295 3 1 -0.000006266 0.000000000 0.000005664 4 6 -0.000048785 0.000000635 0.000080959 5 1 -0.000004064 -0.000000085 0.000006303 6 6 -0.000056164 0.000000484 0.000103828 7 1 -0.000004699 0.000000100 0.000010124 8 6 -0.000048789 -0.000000638 0.000080974 9 1 -0.000004064 0.000000085 0.000006306 10 6 -0.000056168 -0.000000489 0.000103836 11 1 -0.000004699 -0.000000101 0.000010125 12 6 0.000014233 0.000015010 -0.000060739 13 6 0.000033177 -0.000011293 -0.000158464 14 6 0.000033176 0.000011306 -0.000158458 15 6 0.000014232 -0.000015009 -0.000060734 16 6 0.000010482 0.000025020 0.000100235 17 6 0.000010486 -0.000025035 0.000100221 18 1 -0.000013502 0.000006181 -0.000023436 19 1 -0.000013503 -0.000006179 -0.000023436 20 1 0.000027229 -0.000011039 0.000026814 21 1 0.000027231 0.000011037 0.000026813 22 8 0.000066927 -0.000012358 -0.000120134 23 8 0.000066923 0.000012367 -0.000120132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158464 RMS 0.000050639 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000002( 1) 3 H 1 -0.000008( 2) 2 -0.000069( 23) 4 C 1 0.000003( 3) 3 -0.000033( 24) 2 0.000000( 44) 0 5 H 4 -0.000001( 4) 1 0.000001( 25) 3 0.000013( 45) 0 6 C 4 0.000051( 5) 1 -0.000069( 26) 3 0.000034( 46) 0 7 H 6 0.000002( 6) 4 0.000006( 27) 1 0.000017( 47) 0 8 C 1 -0.000008( 7) 4 0.000015( 28) 6 -0.000336( 48) 0 9 H 8 -0.000001( 8) 1 0.000001( 29) 4 -0.000013( 49) 0 10 C 8 0.000051( 9) 1 -0.000069( 30) 4 0.000302( 50) 0 11 H 10 0.000002( 10) 8 0.000006( 31) 1 -0.000017( 51) 0 12 C 4 0.000414( 11) 1 0.000510( 32) 8 0.001175( 52) 0 13 C 12 -0.000013( 12) 4 0.001988( 33) 1 0.001025( 53) 0 14 C 13 -0.000022( 13) 12 -0.000196( 34) 4 -0.000920( 54) 0 15 C 14 -0.000161( 14) 13 -0.000408( 35) 12 0.000399( 55) 0 16 C 15 -0.000163( 15) 14 -0.000573( 36) 13 0.000644( 56) 0 17 C 16 0.000014( 16) 15 -0.000266( 37) 14 0.000195( 57) 0 18 H 13 -0.000018( 17) 12 -0.000023( 38) 4 0.000034( 58) 0 19 H 14 -0.000018( 18) 13 0.000007( 39) 12 0.000037( 59) 0 20 H 16 -0.000037( 19) 15 -0.000023( 40) 14 -0.000017( 60) 0 21 H 17 -0.000037( 20) 16 0.000023( 41) 15 -0.000016( 61) 0 22 O 15 -0.000004( 21) 14 0.000014( 42) 13 0.000267( 62) 0 23 O 12 -0.000004( 22) 4 0.000246( 43) 1 -0.000197( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001987859 RMS 0.000384914 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 = 0.000000044 at pt 36 Maximum DWI gradient std dev = 0.068363374 at pt 579 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29903 NET REACTION COORDINATE UP TO THIS POINT = 10.17815 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001221 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.047660 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04234 -10.17815 2 -0.04230 -9.87912 3 -0.04224 -9.57996 4 -0.04217 -9.28070 5 -0.04208 -8.98139 6 -0.04197 -8.68203 7 -0.04183 -8.38265 8 -0.04166 -8.08326 9 -0.04146 -7.78385 10 -0.04122 -7.48445 11 -0.04093 -7.18504 12 -0.04059 -6.88562 13 -0.04019 -6.58621 14 -0.03973 -6.28680 15 -0.03919 -5.98738 16 -0.03857 -5.68797 17 -0.03785 -5.38856 18 -0.03703 -5.08915 19 -0.03609 -4.78974 20 -0.03501 -4.49033 21 -0.03378 -4.19093 22 -0.03238 -3.89152 23 -0.03080 -3.59212 24 -0.02902 -3.29272 25 -0.02701 -2.99332 26 -0.02477 -2.69392 27 -0.02228 -2.39453 28 -0.01954 -2.09516 29 -0.01655 -1.79581 30 -0.01334 -1.49648 31 -0.00998 -1.19718 32 -0.00659 -0.89790 33 -0.00344 -0.59863 34 -0.00100 -0.29936 35 0.00000 0.00000 36 -0.00121 0.29945 37 -0.00494 0.59881 38 -0.01082 0.89818 39 -0.01823 1.19754 40 -0.02654 1.49692 41 -0.03529 1.79630 42 -0.04406 2.09568 43 -0.05248 2.39506 44 -0.06019 2.69444 45 -0.06681 2.99379 46 -0.07194 3.29301 47 -0.07521 3.59142 48 -0.07660 3.87922 49 -0.07708 4.16407 50 -0.07741 4.46251 51 -0.07765 4.76191 52 -0.07779 5.06137 53 -0.07785 5.36088 -------------------------------------------------------------------------- Total number of points: 52 Total number of gradient calculations: 53 Total number of Hessian calculations: 53 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153896 -0.000115 2.499749 2 1 0 1.472736 -0.000157 3.559322 3 1 0 2.073269 -0.000076 1.888635 4 6 0 0.258691 -1.182164 2.188963 5 1 0 0.599943 -2.193451 2.302436 6 6 0 -0.952696 -0.737630 1.781496 7 1 0 -1.811531 -1.319685 1.500338 8 6 0 0.258658 1.181936 2.189065 9 1 0 0.599882 2.193223 2.302626 10 6 0 -0.952717 0.737404 1.781560 11 1 0 -1.811568 1.319458 1.500453 12 6 0 0.014441 -1.455652 -1.276400 13 6 0 1.262705 -0.666909 -1.019434 14 6 0 1.262707 0.667018 -1.019365 15 6 0 0.014444 1.455791 -1.276249 16 6 0 -1.194933 0.666959 -1.679558 17 6 0 -1.194935 -0.666775 -1.679627 18 1 0 2.154404 -1.267253 -0.823690 19 1 0 2.154407 1.267339 -0.823560 20 1 0 -2.064567 1.266843 -1.959869 21 1 0 -2.064570 -1.266628 -1.960000 22 8 0 -0.014868 2.660295 -1.169849 23 8 0 -0.014874 -2.660167 -1.170125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106505 0.000000 3 H 1.103951 1.775341 0.000000 4 C 1.514998 2.179204 2.186372 0.000000 5 H 2.270797 2.674335 2.674475 1.073327 0.000000 6 C 2.344685 3.096329 3.116398 1.353181 2.191229 7 H 3.396151 4.094750 4.121142 2.186077 2.687385 8 C 1.514998 2.179204 2.186372 2.364101 3.394491 9 H 2.270797 2.674335 2.674475 3.394491 4.386674 10 C 2.344685 3.096329 3.116398 2.306128 3.357376 11 H 3.396151 4.094749 4.121143 3.319357 4.335792 12 C 4.204313 5.256357 4.046594 3.484708 3.700706 13 C 3.583448 4.631811 3.091690 3.401079 3.715428 14 C 3.583444 4.631804 3.091681 3.836781 4.433498 15 C 4.204304 5.256343 4.046579 4.361898 5.144586 16 C 4.840309 5.916702 4.884474 4.527442 5.221092 17 C 4.840313 5.916708 4.884480 4.164690 4.627003 18 H 3.694848 4.613133 2.994834 3.560484 3.612043 19 H 3.694840 4.613120 2.994816 4.320775 4.915819 20 H 5.643747 6.676770 5.791179 5.348642 6.102499 21 H 5.643752 6.676780 5.791188 4.755898 5.111457 22 O 4.680784 5.626368 4.559848 5.110865 5.999467 23 O 4.680799 5.626394 4.559873 3.680054 3.557317 6 7 8 9 10 6 C 0.000000 7 H 1.074911 0.000000 8 C 2.306128 3.319357 0.000000 9 H 3.357376 4.335793 1.073327 0.000000 10 C 1.475034 2.246833 1.353181 2.191229 0.000000 11 H 2.246833 2.639142 2.186078 2.687385 1.074911 12 C 3.286584 3.326098 4.361875 5.144556 3.885357 13 C 3.571864 4.028187 3.836770 4.433483 3.837415 14 C 3.837430 4.443740 3.401070 3.715408 3.571867 15 C 3.885390 4.329767 3.484686 3.700660 3.286590 16 C 3.743053 3.799826 4.164658 4.626947 3.470298 17 C 3.470313 3.304339 4.527410 5.221043 3.743020 18 H 4.089201 4.597009 4.320772 4.915819 4.523292 19 H 4.523307 5.274643 3.560487 3.612042 4.089217 20 H 4.387708 4.327491 4.755863 5.111392 3.938884 21 H 3.938894 3.469982 5.348607 6.102446 4.387668 22 O 4.597375 5.118411 3.680036 3.557268 3.645255 23 O 3.645233 3.486580 5.110845 5.999443 4.597334 11 12 13 14 15 11 H 0.000000 12 C 4.329717 0.000000 13 C 4.443719 1.498770 0.000000 14 C 4.028191 2.475876 1.333928 0.000000 15 C 3.326105 2.911443 2.475876 1.498770 0.000000 16 C 3.304309 2.476004 2.873144 2.544769 1.499170 17 C 3.799771 1.499170 2.544769 2.873144 2.476004 18 H 5.274622 2.195423 1.092637 2.138882 3.492736 19 H 4.597032 3.492736 2.138882 1.092637 2.195423 20 H 3.469957 3.493048 3.961635 3.509286 2.196662 21 H 4.327422 2.196662 3.509286 3.961635 3.493048 22 O 3.486615 4.117430 3.567227 2.372340 1.209550 23 O 5.118350 1.209550 2.372340 3.567227 4.117430 16 17 18 19 20 16 C 0.000000 17 C 1.333733 0.000000 18 H 3.961280 3.508742 0.000000 19 H 3.508742 3.961280 2.534592 0.000000 20 H 1.093022 2.138615 5.050966 4.369318 0.000000 21 H 2.138615 1.093022 4.369318 5.050966 2.533471 22 O 2.371866 3.566767 4.500133 2.601153 2.601366 23 O 3.566767 2.371866 2.601153 4.500133 4.499594 21 22 23 21 H 0.000000 22 O 4.499594 0.000000 23 O 2.601366 5.320463 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0011429 0.8071764 0.5938457 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19353 -1.18963 -1.11116 -1.09982 -1.00267 Alpha occ. eigenvalues -- -0.91062 -0.90593 -0.90407 -0.82054 -0.79835 Alpha occ. eigenvalues -- -0.71472 -0.68903 -0.64414 -0.64238 -0.63781 Alpha occ. eigenvalues -- -0.62844 -0.58756 -0.57502 -0.55553 -0.55263 Alpha occ. eigenvalues -- -0.53676 -0.52001 -0.51663 -0.50242 -0.48607 Alpha occ. eigenvalues -- -0.46518 -0.46144 -0.42800 -0.42650 -0.40782 Alpha occ. eigenvalues -- -0.40509 -0.38455 -0.34566 Alpha virt. eigenvalues -- -0.07050 -0.00567 0.01170 0.01437 0.05797 Alpha virt. eigenvalues -- 0.06416 0.07757 0.09408 0.10429 0.12324 Alpha virt. eigenvalues -- 0.13096 0.13379 0.15024 0.15101 0.16434 Alpha virt. eigenvalues -- 0.16529 0.18277 0.18498 0.19220 0.19272 Alpha virt. eigenvalues -- 0.19404 0.19693 0.20578 0.21006 0.21560 Alpha virt. eigenvalues -- 0.22034 0.22783 0.23045 0.23226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292014 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832689 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.840517 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137766 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851644 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177636 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848830 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137767 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851643 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.177636 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848831 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.480158 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.228446 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.228446 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.480158 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.230556 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.230556 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.816116 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.814678 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.814678 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.431560 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.431560 Mulliken charges: 1 1 C -0.292014 2 H 0.167311 3 H 0.159483 4 C -0.137766 5 H 0.148356 6 C -0.177636 7 H 0.151170 8 C -0.137767 9 H 0.148357 10 C -0.177636 11 H 0.151169 12 C 0.519842 13 C -0.228446 14 C -0.228446 15 C 0.519842 16 C -0.230556 17 C -0.230556 18 H 0.183884 19 H 0.183884 20 H 0.185322 21 H 0.185322 22 O -0.431560 23 O -0.431560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034780 4 C 0.010590 6 C -0.026466 8 C 0.010590 10 C -0.026466 12 C 0.519842 13 C -0.044562 14 C -0.044562 15 C 0.519842 16 C -0.045234 17 C -0.045234 22 O -0.431560 23 O -0.431560 APT charges: 1 1 C -0.292014 2 H 0.167311 3 H 0.159483 4 C -0.137766 5 H 0.148356 6 C -0.177636 7 H 0.151170 8 C -0.137767 9 H 0.148357 10 C -0.177636 11 H 0.151169 12 C 0.519842 13 C -0.228446 14 C -0.228446 15 C 0.519842 16 C -0.230556 17 C -0.230556 18 H 0.183884 19 H 0.183884 20 H 0.185322 21 H 0.185322 22 O -0.431560 23 O -0.431560 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034780 4 C 0.010590 6 C -0.026466 8 C 0.010590 10 C -0.026466 12 C 0.519842 13 C -0.044562 14 C -0.044562 15 C 0.519842 16 C -0.045234 17 C -0.045234 22 O -0.431560 23 O -0.431560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8505 Y= 0.0000 Z= -0.0131 Tot= 0.8506 N-N= 4.199938506530D+02 E-N=-7.547175095519D+02 KE=-4.116015815790D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.278 -0.001 124.444 16.467 0.005 22.233 This type of calculation cannot be archived. WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 18:47:39 2016.