Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3704. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.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 -2.36128 -0.00023 0.35958 C -0.62864 -0.7004 -0.99634 C -0.62825 0.70044 -0.99583 H -2.2175 -0.00062 1.44766 H -0.36778 -1.41654 -1.75217 H -0.36894 1.41645 -1.75245 H -3.40347 -0.00002 0.01342 O -1.69753 1.16491 -0.1983 O -1.69781 -1.16516 -0.19923 C 0.7036 -0.77009 1.43474 C 0.70394 0.77093 1.43424 H -0.28796 -1.15949 1.74165 H 1.42205 -1.14177 2.19505 H -0.28695 1.16095 1.74229 H 1.42369 1.14275 2.19327 C 2.02334 -0.70334 -0.70262 H 2.61795 -1.24859 -1.42867 C 1.09473 -1.35493 0.10159 H 0.93521 -2.42877 0.00903 C 2.02298 0.70299 -0.70329 H 2.61737 1.24791 -1.42973 C 1.09366 1.3548 0.10019 H 0.93448 2.4287 0.00721 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 -2.361275 -0.000225 0.359583 2 6 0 -0.628642 -0.700396 -0.996336 3 6 0 -0.628249 0.700439 -0.995833 4 1 0 -2.217499 -0.000620 1.447657 5 1 0 -0.367784 -1.416539 -1.752167 6 1 0 -0.368943 1.416454 -1.752451 7 1 0 -3.403473 -0.000022 0.013421 8 8 0 -1.697526 1.164906 -0.198297 9 8 0 -1.697805 -1.165156 -0.199227 10 6 0 0.703600 -0.770089 1.434738 11 6 0 0.703943 0.770933 1.434243 12 1 0 -0.287960 -1.159493 1.741652 13 1 0 1.422051 -1.141770 2.195051 14 1 0 -0.286948 1.160951 1.742289 15 1 0 1.423692 1.142747 2.193273 16 6 0 2.023337 -0.703341 -0.702616 17 1 0 2.617954 -1.248590 -1.428665 18 6 0 1.094728 -1.354934 0.101593 19 1 0 0.935207 -2.428772 0.009029 20 6 0 2.022978 0.702987 -0.703289 21 1 0 2.617365 1.247911 -1.429728 22 6 0 1.093663 1.354800 0.100186 23 1 0 0.934478 2.428702 0.007213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308847 0.000000 3 C 2.308996 1.400835 0.000000 4 H 1.097532 2.997875 2.997973 0.000000 5 H 3.231012 1.073400 2.263068 3.957922 0.000000 6 H 3.230643 2.262788 1.073493 3.958023 2.832993 7 H 1.098183 3.034769 3.034981 1.861066 3.786717 8 O 1.452351 2.293192 1.412497 2.082784 3.293415 9 O 1.452420 1.412266 2.293246 2.082895 2.060042 10 C 3.337980 2.773057 3.137507 3.020773 3.423759 11 C 3.338434 3.138201 2.772179 3.021638 4.010840 12 H 2.748209 2.797036 3.327006 2.269921 3.504171 13 H 4.357250 3.819045 4.216539 3.886791 4.342757 14 H 2.750098 3.328879 2.797476 2.272242 4.342950 15 H 4.358300 4.216972 3.817918 3.888638 5.032477 16 C 4.565902 2.668197 3.014545 4.806473 2.706967 17 H 5.435896 3.320815 3.811022 5.763008 3.007905 18 C 3.720988 2.145664 2.897853 3.823206 2.362025 19 H 4.109443 2.538438 3.639520 4.231445 2.413341 20 C 4.565729 3.014374 2.667319 4.806587 3.362778 21 H 5.435654 3.810550 3.319940 5.763166 4.014271 22 C 3.720212 2.896986 2.143461 3.823171 3.639692 23 H 4.109238 3.638916 2.536752 4.232191 4.424611 6 7 8 9 10 6 H 0.000000 7 H 3.785906 0.000000 8 O 2.060049 2.076569 0.000000 9 O 3.292885 2.076550 2.330062 0.000000 10 C 4.011171 4.413751 3.489472 2.931325 0.000000 11 C 3.423858 4.414065 2.930436 3.490710 1.541022 12 H 4.341753 3.746675 3.339627 2.398897 1.108613 13 H 5.033383 5.417451 4.558578 3.932762 1.110133 14 H 3.505027 3.748276 2.399087 3.342271 2.191960 15 H 4.342487 5.418413 3.932188 4.560068 2.180103 16 C 3.364326 5.518843 4.193984 3.783328 2.512856 17 H 4.016074 6.316337 5.095305 4.488235 3.477469 18 C 3.641484 4.698657 3.773090 2.815093 1.507415 19 H 4.425989 4.972222 4.459685 2.927943 2.199436 20 C 2.707593 5.518538 3.782927 4.193836 2.912365 21 H 3.008420 6.315893 4.487939 5.094872 3.992491 22 C 2.361203 4.697585 2.813519 3.772548 2.539357 23 H 2.412461 4.971575 2.926920 4.459523 3.510470 11 12 13 14 15 11 C 0.000000 12 H 2.192012 0.000000 13 H 2.180124 1.769187 0.000000 14 H 1.108545 2.320444 2.903135 0.000000 15 H 1.110140 2.904139 2.284518 1.769183 0.000000 16 C 2.912121 3.394792 2.991695 3.845850 3.486228 17 H 3.992262 4.301533 3.817448 4.929431 4.501465 18 C 2.539287 2.154023 2.129588 3.306144 3.274409 19 H 3.510389 2.471677 2.583038 4.169408 4.214889 20 C 2.512670 3.845387 3.487781 3.395047 2.990419 21 H 3.477215 4.928910 4.503152 4.301661 3.816026 22 C 1.507478 3.305293 3.275540 2.154105 2.129530 23 H 2.199491 4.168666 4.215760 2.471753 2.582996 16 17 18 19 20 16 C 0.000000 17 H 1.085363 0.000000 18 C 1.390554 2.161762 0.000000 19 H 2.160458 2.508273 1.089561 0.000000 20 C 1.406328 2.165368 2.396773 3.390952 0.000000 21 H 2.165397 2.496501 3.382036 4.291582 1.085335 22 C 2.396816 3.382083 2.709735 3.787986 1.390704 23 H 3.391042 4.291656 3.788204 4.857474 2.160495 21 22 23 21 H 0.000000 22 C 2.161881 0.000000 23 H 2.508222 1.089610 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8998592 1.0976823 1.0231123 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3557371893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.543288402042E-02 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-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 -- -1.16989 -1.08390 -1.06194 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94383 -0.87094 -0.80574 -0.78358 -0.76469 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59963 -0.57199 Alpha occ. eigenvalues -- -0.57090 -0.55802 -0.52434 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48982 -0.47422 -0.46326 -0.43308 Alpha occ. eigenvalues -- -0.42414 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07901 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15051 0.15319 0.15900 0.16614 Alpha virt. eigenvalues -- 0.17784 0.17928 0.18452 0.18524 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21795 Alpha virt. eigenvalues -- 0.22339 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791329 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993162 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993040 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876245 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823208 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823290 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871822 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425948 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425684 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258204 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258296 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857493 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862204 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857475 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862197 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.201128 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857880 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081046 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870155 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.201640 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857848 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.080523 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870185 Mulliken charges: 1 1 C 0.208671 2 C 0.006838 3 C 0.006960 4 H 0.123755 5 H 0.176792 6 H 0.176710 7 H 0.128178 8 O -0.425948 9 O -0.425684 10 C -0.258204 11 C -0.258296 12 H 0.142507 13 H 0.137796 14 H 0.142525 15 H 0.137803 16 C -0.201128 17 H 0.142120 18 C -0.081046 19 H 0.129845 20 C -0.201640 21 H 0.142152 22 C -0.080523 23 H 0.129815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460605 2 C 0.183630 3 C 0.183670 8 O -0.425948 9 O -0.425684 10 C 0.022099 11 C 0.022032 16 C -0.059008 18 C 0.048799 20 C -0.059487 22 C 0.049292 APT charges: 1 1 C 0.208671 2 C 0.006838 3 C 0.006960 4 H 0.123755 5 H 0.176792 6 H 0.176710 7 H 0.128178 8 O -0.425948 9 O -0.425684 10 C -0.258204 11 C -0.258296 12 H 0.142507 13 H 0.137796 14 H 0.142525 15 H 0.137803 16 C -0.201128 17 H 0.142120 18 C -0.081046 19 H 0.129845 20 C -0.201640 21 H 0.142152 22 C -0.080523 23 H 0.129815 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460605 2 C 0.183630 3 C 0.183670 8 O -0.425948 9 O -0.425684 10 C 0.022099 11 C 0.022032 16 C -0.059008 18 C 0.048799 20 C -0.059487 22 C 0.049292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0661 Y= -0.0007 Z= 0.2362 Tot= 0.2453 N-N= 3.833557371893D+02 E-N=-6.904454408262D+02 KE=-3.754887194737D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.506 0.032 83.846 -10.175 -0.014 46.272 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005275 0.000009920 -0.000015041 2 6 0.000009726 -0.000013372 0.000001707 3 6 -0.000044457 0.000045621 -0.000028539 4 1 -0.000001308 -0.000006842 0.000019296 5 1 0.000005799 -0.000000280 0.000008214 6 1 0.000011784 -0.000001074 0.000015036 7 1 0.000002079 0.000000476 -0.000003471 8 8 0.000018780 -0.000017944 0.000002735 9 8 0.000011652 0.000010433 0.000029759 10 6 -0.000010662 0.000025497 -0.000011258 11 6 -0.000000425 -0.000032884 0.000001635 12 1 0.000013178 -0.000008758 -0.000019704 13 1 -0.000000356 0.000002256 -0.000003097 14 1 -0.000013210 0.000015413 -0.000018700 15 1 -0.000003224 -0.000001561 0.000001286 16 6 0.000036823 0.000001346 -0.000016960 17 1 -0.000002348 0.000000438 -0.000005320 18 6 -0.000049825 -0.000017930 0.000035217 19 1 0.000005068 0.000001147 0.000000323 20 6 0.000017728 0.000013484 -0.000010893 21 1 -0.000002370 -0.000000307 -0.000006808 22 6 0.000007109 -0.000012674 0.000030259 23 1 -0.000016818 -0.000012405 -0.000005676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049825 RMS 0.000016869 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 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340694 -0.000216 0.378456 2 6 0 -0.595400 -0.707567 -0.966897 3 6 0 -0.594971 0.707636 -0.966383 4 1 0 -2.197595 -0.000618 1.466693 5 1 0 -0.364164 -1.409789 -1.747352 6 1 0 -0.365364 1.409682 -1.747633 7 1 0 -3.382929 -0.000014 0.032240 8 8 0 -1.677748 1.164566 -0.179437 9 8 0 -1.678022 -1.164800 -0.180375 10 6 0 0.723645 -0.770202 1.455045 11 6 0 0.723989 0.771060 1.454548 12 1 0 -0.267695 -1.158981 1.764861 13 1 0 1.443847 -1.142581 2.212346 14 1 0 -0.266675 1.160455 1.765501 15 1 0 1.445493 1.143572 2.210550 16 6 0 2.045057 -0.697643 -0.685796 17 1 0 2.645401 -1.251235 -1.400894 18 6 0 1.097675 -1.351188 0.114585 19 1 0 0.954328 -2.427878 0.027235 20 6 0 2.044700 0.697299 -0.686467 21 1 0 2.644813 1.250585 -1.401948 22 6 0 1.096566 1.351047 0.113162 23 1 0 0.953627 2.427822 0.025437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314383 0.000000 3 C 2.314561 1.415203 0.000000 4 H 1.097605 2.998193 2.998314 0.000000 5 H 3.226860 1.075033 2.268628 3.959459 0.000000 6 H 3.226452 2.268305 1.075146 3.959534 2.819471 7 H 1.098234 3.044539 3.044787 1.860825 3.777215 8 O 1.451709 2.301402 1.414381 2.082700 3.288033 9 O 1.451785 1.414125 2.301483 2.082812 2.059529 10 C 3.337978 2.758551 3.128269 3.020934 3.442056 11 C 3.338432 3.128981 2.757642 3.021803 4.023971 12 H 2.749942 2.788130 3.324314 2.270512 3.522479 13 H 4.357855 3.802019 4.205283 3.888468 4.361137 14 H 2.751836 3.326193 2.788550 2.272846 4.353825 15 H 4.358902 4.205725 3.800847 3.890319 5.045740 16 C 4.566601 2.655396 3.003878 4.808238 2.727343 17 H 5.439879 3.314623 3.811298 5.765562 3.033588 18 C 3.703664 2.109586 2.876160 3.809336 2.367956 19 H 4.107806 2.519807 3.635802 4.230633 2.433945 20 C 4.566428 3.003734 2.654491 4.808353 3.371635 21 H 5.439635 3.810855 3.313716 5.765720 4.031233 22 C 3.702843 2.875269 2.107295 3.809270 3.635583 23 H 4.107620 3.635228 2.518116 4.231399 4.427936 6 7 8 9 10 6 H 0.000000 7 H 3.776360 0.000000 8 O 2.059532 2.075740 0.000000 9 O 3.287450 2.075726 2.329366 0.000000 10 C 4.024298 4.413787 3.490207 2.932288 0.000000 11 C 3.442163 4.414102 2.931398 3.491444 1.541262 12 H 4.352606 3.748314 3.341768 2.402707 1.109004 13 H 5.046654 5.418126 4.559376 3.933405 1.109442 14 H 3.523345 3.749922 2.402899 3.344419 2.191929 15 H 4.360874 5.419084 3.932824 4.560860 2.180455 16 C 3.373194 5.519537 4.193268 3.786159 2.516862 17 H 4.033040 6.321407 5.100752 4.493231 3.475762 18 C 3.637408 4.680626 3.757451 2.797541 1.508070 19 H 4.429290 4.970548 4.458272 2.927069 2.199942 20 C 2.727997 5.519234 3.785767 4.193114 2.912871 21 H 3.034135 6.320963 4.492935 5.100317 3.992101 22 C 2.367115 4.679507 2.795927 3.756859 2.537601 23 H 2.433131 4.969925 2.926077 4.458124 3.510560 11 12 13 14 15 11 C 0.000000 12 H 2.191983 0.000000 13 H 2.180475 1.769149 0.000000 14 H 1.108935 2.319436 2.903365 0.000000 15 H 1.109446 2.904376 2.286154 1.769145 0.000000 16 C 2.912624 3.401084 2.993100 3.847790 3.484016 17 H 3.991873 4.303097 3.809335 4.931784 4.496377 18 C 2.537533 2.150486 2.136341 3.300806 3.276869 19 H 3.510482 2.474426 2.581923 4.169958 4.214660 20 C 2.516677 3.847331 3.485584 3.401340 2.991808 21 H 3.475496 4.931267 4.498075 4.303210 3.807881 22 C 1.508149 3.299933 3.278011 2.150575 2.136312 23 H 2.199989 4.169218 4.215526 2.474506 2.581849 16 17 18 19 20 16 C 0.000000 17 H 1.085469 0.000000 18 C 1.401878 2.168438 0.000000 19 H 2.166060 2.506745 1.089698 0.000000 20 C 1.394942 2.160563 2.394752 3.386003 0.000000 21 H 2.160596 2.501821 3.385665 4.293180 1.085437 22 C 2.394807 3.385724 2.702235 3.782577 1.402053 23 H 3.386090 4.293249 3.782805 4.855701 2.166093 21 22 23 21 H 0.000000 22 C 2.168576 0.000000 23 H 2.506677 1.089758 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9035610 1.1008256 1.0257898 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5130606830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.036880 0.000012 0.036644 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.669574201959E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.50D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.96D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=2.03D-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 0.000804639 0.000011817 -0.000480307 2 6 0.011887791 -0.007603103 0.008263432 3 6 0.011859959 0.007646238 0.008238929 4 1 0.000011351 -0.000007117 -0.000008411 5 1 -0.001236590 0.000754872 -0.000850883 6 1 -0.001231977 -0.000758804 -0.000841630 7 1 0.000079641 0.000000650 -0.000058009 8 8 0.000124134 -0.000448118 -0.000646838 9 8 0.000120727 0.000444832 -0.000627261 10 6 0.000549365 -0.000098425 0.000735934 11 6 0.000560355 0.000092072 0.000746825 12 1 0.000072489 0.000030891 0.000202726 13 1 0.000128076 -0.000046865 -0.000126454 14 1 0.000046639 -0.000024029 0.000203975 15 1 0.000125500 0.000047692 -0.000123376 16 6 0.002483062 0.005238516 -0.002789215 17 1 0.000574567 -0.000174520 0.000657521 18 6 -0.015072498 0.002718558 -0.005145066 19 1 0.000070956 0.000072253 -0.000030441 20 6 0.002464632 -0.005225441 -0.002780058 21 1 0.000574413 0.000175845 0.000656572 22 6 -0.015048458 -0.002764013 -0.005162909 23 1 0.000051227 -0.000083798 -0.000035056 ------------------------------------------------------------------- Cartesian Forces: Max 0.015072498 RMS 0.004082408 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 = 0.000015022 at pt 45 Maximum DWI gradient std dev = 0.024140259 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.25774 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339783 -0.000209 0.377917 2 6 0 -0.582052 -0.715780 -0.957379 3 6 0 -0.581659 0.715882 -0.956902 4 1 0 -2.197503 -0.000670 1.466376 5 1 0 -0.380289 -1.401920 -1.761517 6 1 0 -0.381438 1.401825 -1.761736 7 1 0 -3.381969 0.000001 0.031439 8 8 0 -1.677706 1.164210 -0.179964 9 8 0 -1.677975 -1.164440 -0.180886 10 6 0 0.724307 -0.770321 1.455905 11 6 0 0.724643 0.771176 1.455420 12 1 0 -0.267068 -1.158466 1.767774 13 1 0 1.445519 -1.143250 2.210888 14 1 0 -0.266139 1.159931 1.768342 15 1 0 1.447091 1.144257 2.209140 16 6 0 2.047753 -0.691819 -0.688830 17 1 0 2.653658 -1.254037 -1.392291 18 6 0 1.080807 -1.348034 0.108622 19 1 0 0.955518 -2.427530 0.027037 20 6 0 2.047391 0.691480 -0.689503 21 1 0 2.653053 1.253403 -1.393363 22 6 0 1.079714 1.347852 0.107205 23 1 0 0.954626 2.427395 0.025185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320490 0.000000 3 C 2.320674 1.431662 0.000000 4 H 1.097719 2.999275 2.999446 0.000000 5 H 3.222047 1.076167 2.274432 3.960437 0.000000 6 H 3.221634 2.274090 1.076273 3.960529 2.803746 7 H 1.098271 3.054445 3.054676 1.860646 3.766982 8 O 1.451016 2.310669 1.416315 2.082684 3.281711 9 O 1.451098 1.416081 2.310784 2.082724 2.058830 10 C 3.338229 2.744720 3.120254 3.021497 3.459893 11 C 3.338675 3.120912 2.743863 3.022384 4.036324 12 H 2.751256 2.778785 3.322049 2.271104 3.539489 13 H 4.358306 3.785722 4.195321 3.889910 4.379554 14 H 2.753035 3.323800 2.779152 2.273400 4.363029 15 H 4.359311 4.195713 3.784594 3.891738 5.058504 16 C 4.568013 2.643591 2.994544 4.810904 2.747780 17 H 5.444279 3.308881 3.812797 5.768593 3.059908 18 C 3.686405 2.073935 2.856376 3.795550 2.373842 19 H 4.107799 2.502656 3.634844 4.231181 2.456661 20 C 4.567834 2.994346 2.642726 4.811030 3.380114 21 H 5.444023 3.812305 3.307988 5.768769 4.048141 22 C 3.685581 2.855413 2.071682 3.795525 3.631113 23 H 4.107409 3.634055 2.500788 4.231837 4.431474 6 7 8 9 10 6 H 0.000000 7 H 3.766136 0.000000 8 O 2.058828 2.074750 0.000000 9 O 3.281130 2.074753 2.328650 0.000000 10 C 4.036595 4.414068 3.491152 2.933492 0.000000 11 C 3.459946 4.414374 2.932616 3.492375 1.541497 12 H 4.361836 3.749602 3.343413 2.405820 1.109388 13 H 5.059340 5.418640 4.560162 3.934113 1.108703 14 H 3.540234 3.751089 2.405916 3.345963 2.191911 15 H 4.379237 5.419550 3.933519 4.561617 2.180685 16 C 3.381633 5.520805 4.193189 3.789780 2.521421 17 H 4.049926 6.326801 5.106698 4.498731 3.473989 18 C 3.632922 4.662566 3.742198 2.780000 1.508647 19 H 4.432958 4.970585 4.458398 2.928125 2.200334 20 C 2.748360 5.520494 3.789386 4.193028 2.913793 21 H 3.060370 6.326339 4.498418 5.106258 3.991723 22 C 2.372934 4.661444 2.778408 3.741585 2.536132 23 H 2.455595 4.969742 2.926925 4.458064 3.510753 11 12 13 14 15 11 C 0.000000 12 H 2.191934 0.000000 13 H 2.180692 1.769049 0.000000 14 H 1.109369 2.318398 2.903492 0.000000 15 H 1.108699 2.904424 2.287508 1.769098 0.000000 16 C 2.913552 3.407500 2.995804 3.849775 3.482844 17 H 3.991496 4.304159 3.801943 4.933767 4.491984 18 C 2.536093 2.146040 2.143472 3.295273 3.279917 19 H 3.510741 2.476975 2.580443 4.170668 4.214366 20 C 2.521252 3.849316 3.484358 3.407766 2.994579 21 H 3.473740 4.933255 4.493630 4.304276 3.800564 22 C 1.508747 3.294381 3.280989 2.146162 2.143490 23 H 2.200346 4.169838 4.215184 2.476959 2.580431 16 17 18 19 20 16 C 0.000000 17 H 1.085388 0.000000 18 C 1.414756 2.176106 0.000000 19 H 2.172127 2.505046 1.089800 0.000000 20 C 1.383299 2.155575 2.393931 3.381396 0.000000 21 H 2.155608 2.507440 3.390486 4.295163 1.085358 22 C 2.393957 3.390518 2.695887 3.778275 1.414909 23 H 3.381455 4.295216 3.778458 4.854925 2.172168 21 22 23 21 H 0.000000 22 C 2.176240 0.000000 23 H 2.505032 1.089856 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9064828 1.1036092 1.0280849 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6341646567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= -0.000091 -0.000001 -0.000112 Rot= 1.000000 0.000000 0.000010 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106344664100E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.29D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=7.92D-08 Max=9.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.54D-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 0.001711402 0.000003990 -0.001014871 2 6 0.023907050 -0.014273156 0.016997339 3 6 0.023914399 0.014295076 0.016979473 4 1 0.000017627 -0.000001228 -0.000054004 5 1 -0.002383889 0.001390572 -0.001835692 6 1 -0.002382917 -0.001391103 -0.001831348 7 1 0.000153315 0.000000858 -0.000123245 8 8 0.000173431 -0.000857000 -0.001303323 9 8 0.000184722 0.000868418 -0.001300163 10 6 0.001096030 -0.000209823 0.001501676 11 6 0.001088843 0.000208366 0.001501938 12 1 0.000105566 0.000105202 0.000494425 13 1 0.000276425 -0.000127533 -0.000271738 14 1 0.000103506 -0.000106005 0.000491144 15 1 0.000272857 0.000128638 -0.000271048 16 6 0.004416820 0.008978605 -0.005146334 17 1 0.001232721 -0.000414325 0.001369786 18 6 -0.029899876 0.005823745 -0.011150815 19 1 0.000148326 0.000121470 -0.000051422 20 6 0.004414443 -0.008979248 -0.005144423 21 1 0.001231459 0.000416921 0.001369115 22 6 -0.029928722 -0.005860286 -0.011155742 23 1 0.000146460 -0.000122155 -0.000050729 ------------------------------------------------------------------- Cartesian Forces: Max 0.029928722 RMS 0.008106762 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 = 0.000015062 at pt 13 Maximum DWI gradient std dev = 0.011063941 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.51543 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338789 -0.000207 0.377330 2 6 0 -0.568550 -0.723702 -0.947650 3 6 0 -0.568152 0.723815 -0.947183 4 1 0 -2.197400 -0.000676 1.466001 5 1 0 -0.395764 -1.393132 -1.774415 6 1 0 -0.396906 1.393029 -1.774599 7 1 0 -3.380924 0.000006 0.030561 8 8 0 -1.677626 1.163842 -0.180515 9 8 0 -1.677892 -1.164067 -0.181436 10 6 0 0.724918 -0.770427 1.456724 11 6 0 0.725251 0.771282 1.456238 12 1 0 -0.266354 -1.157720 1.771218 13 1 0 1.447477 -1.144193 2.208907 14 1 0 -0.265434 1.159181 1.771767 15 1 0 1.449028 1.145206 2.207159 16 6 0 2.050189 -0.686921 -0.691685 17 1 0 2.662244 -1.257061 -1.383037 18 6 0 1.063891 -1.344730 0.102224 19 1 0 0.956423 -2.426922 0.026718 20 6 0 2.049825 0.686582 -0.692357 21 1 0 2.661630 1.256445 -1.384112 22 6 0 1.062783 1.344531 0.100804 23 1 0 0.955532 2.426781 0.024877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326535 0.000000 3 C 2.326735 1.447517 0.000000 4 H 1.097814 3.000272 3.000465 0.000000 5 H 3.216457 1.077744 2.279363 3.960445 0.000000 6 H 3.216024 2.279003 1.077864 3.960515 2.786161 7 H 1.098314 3.064327 3.064566 1.860435 3.756322 8 O 1.450289 2.319777 1.418568 2.082615 3.274416 9 O 1.450371 1.418324 2.319911 2.082647 2.057645 10 C 3.338358 2.730615 3.111842 3.022011 3.476198 11 C 3.338799 3.112487 2.729758 3.022897 4.047034 12 H 2.752771 2.769826 3.319783 2.271750 3.555795 13 H 4.358806 3.768956 4.184867 3.891615 4.396176 14 H 2.754530 3.321499 2.770175 2.274039 4.371120 15 H 4.359795 4.185244 3.767819 3.893431 5.069453 16 C 4.569191 2.631476 2.985158 4.813373 2.766537 17 H 5.448753 3.303341 3.814354 5.771626 3.085953 18 C 3.669013 2.037836 2.836141 3.781850 2.377963 19 H 4.107347 2.485135 3.633174 4.231407 2.478147 20 C 4.569010 2.984956 2.630614 4.813498 3.387767 21 H 5.448490 3.813862 3.302437 5.771800 4.064511 22 C 3.668171 2.835153 2.035562 3.781817 3.624721 23 H 4.106951 3.632380 2.483266 4.232065 4.433418 6 7 8 9 10 6 H 0.000000 7 H 3.755459 0.000000 8 O 2.057637 2.073714 0.000000 9 O 3.273810 2.073723 2.327909 0.000000 10 C 4.047281 4.414233 3.492015 2.934624 0.000000 11 C 3.476221 4.414533 2.933749 3.493229 1.541709 12 H 4.369918 3.751102 3.345236 2.409427 1.109740 13 H 5.070262 5.419210 4.560990 3.934725 1.107958 14 H 3.556498 3.752568 2.409505 3.347763 2.191674 15 H 4.395826 5.420102 3.934121 4.562430 2.181087 16 C 3.389273 5.521820 4.193236 3.792969 2.525664 17 H 4.066288 6.332326 5.112856 4.504361 3.471929 18 C 3.626529 4.644333 3.726767 2.762331 1.509767 19 H 4.434892 4.970168 4.458110 2.928779 2.200565 20 C 2.767095 5.521507 3.792579 4.193068 2.914928 21 H 3.086386 6.331856 4.504038 5.112412 3.991167 22 C 2.377011 4.643190 2.760730 3.726127 2.534900 23 H 2.477064 4.969319 2.927580 4.457766 3.510771 11 12 13 14 15 11 C 0.000000 12 H 2.191698 0.000000 13 H 2.181092 1.768890 0.000000 14 H 1.109721 2.316901 2.903564 0.000000 15 H 1.107951 2.904488 2.289400 1.768939 0.000000 16 C 2.914686 3.413783 2.997631 3.852116 3.481578 17 H 3.990940 4.305331 3.793476 4.935819 4.486902 18 C 2.534865 2.142444 2.150689 3.289992 3.283119 19 H 3.510766 2.479785 2.578464 4.171122 4.213916 20 C 2.525496 3.851667 3.483086 3.414042 2.996412 21 H 3.471676 4.935321 4.488542 4.305431 3.792098 22 C 1.509882 3.289095 3.284179 2.142576 2.150732 23 H 2.200569 4.170295 4.214718 2.479757 2.578435 16 17 18 19 20 16 C 0.000000 17 H 1.085190 0.000000 18 C 1.426810 2.183671 0.000000 19 H 2.177161 2.503160 1.090133 0.000000 20 C 1.373503 2.151707 2.393669 3.377351 0.000000 21 H 2.151740 2.513506 3.395302 4.297134 1.085161 22 C 2.393702 3.395341 2.689261 3.773679 1.426974 23 H 3.377407 4.297183 3.773860 4.853704 2.177199 21 22 23 21 H 0.000000 22 C 2.183815 0.000000 23 H 2.503139 1.090199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9095756 1.1065152 1.0303983 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7701871075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= -0.000062 0.000000 -0.000072 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.168345231183E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.13D-07 Max=1.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.09D-08 Max=5.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.72D-09 Max=8.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002570155 0.000003336 -0.001510629 2 6 0.033032120 -0.018534954 0.023835595 3 6 0.033041655 0.018553692 0.023812552 4 1 0.000022460 -0.000000710 -0.000078780 5 1 -0.003057675 0.001980719 -0.002307791 6 1 -0.003055629 -0.001982435 -0.002299679 7 1 0.000224068 0.000000870 -0.000189416 8 8 0.000397453 -0.001218546 -0.001829207 9 8 0.000408757 0.001233566 -0.001829449 10 6 0.001351765 -0.000223003 0.001889705 11 6 0.001343388 0.000221962 0.001884349 12 1 0.000162668 0.000169152 0.000770573 13 1 0.000443601 -0.000224099 -0.000488458 14 1 0.000161634 -0.000169649 0.000767535 15 1 0.000440230 0.000225233 -0.000489295 16 6 0.005345449 0.010196079 -0.006528045 17 1 0.001749647 -0.000623692 0.001980507 18 6 -0.040950465 0.008411186 -0.016328945 19 1 0.000132714 0.000188728 -0.000093433 20 6 0.005339508 -0.010196952 -0.006524702 21 1 0.001747695 0.000627341 0.001979960 22 6 -0.040986447 -0.008448032 -0.016332437 23 1 0.000135247 -0.000189792 -0.000090508 ------------------------------------------------------------------- Cartesian Forces: Max 0.040986447 RMS 0.011081063 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 = 0.000017975 at pt 19 Maximum DWI gradient std dev = 0.006534869 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.77312 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337674 -0.000206 0.376681 2 6 0 -0.554832 -0.731126 -0.937628 3 6 0 -0.554432 0.731244 -0.937171 4 1 0 -2.197287 -0.000679 1.465594 5 1 0 -0.410113 -1.383539 -1.785622 6 1 0 -0.411243 1.383429 -1.785764 7 1 0 -3.379765 0.000010 0.029575 8 8 0 -1.677461 1.163453 -0.181090 9 8 0 -1.677724 -1.163674 -0.182011 10 6 0 0.725435 -0.770503 1.457449 11 6 0 0.725765 0.771357 1.456960 12 1 0 -0.265477 -1.156860 1.775248 13 1 0 1.449876 -1.145422 2.206140 14 1 0 -0.264561 1.158320 1.775783 15 1 0 1.451413 1.146441 2.204386 16 6 0 2.052254 -0.683020 -0.694275 17 1 0 2.671053 -1.260314 -1.373106 18 6 0 1.046929 -1.341163 0.095270 19 1 0 0.956766 -2.425980 0.026153 20 6 0 2.051887 0.682681 -0.694945 21 1 0 2.670428 1.259717 -1.374184 22 6 0 1.045808 1.340950 0.093851 23 1 0 0.955892 2.425836 0.024329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.332420 0.000000 3 C 2.332634 1.462370 0.000000 4 H 1.097926 3.001114 3.001327 0.000000 5 H 3.210087 1.079667 2.283201 3.959381 0.000000 6 H 3.209634 2.282826 1.079795 3.959424 2.766968 7 H 1.098379 3.074133 3.074380 1.860217 3.745395 8 O 1.449515 2.328535 1.421147 2.082544 3.266170 9 O 1.449597 1.420895 2.328684 2.082572 2.055905 10 C 3.338272 2.716069 3.102823 3.022416 3.490386 11 C 3.338708 3.103455 2.715212 3.023300 4.055630 12 H 2.754604 2.761281 3.317477 2.272560 3.571008 13 H 4.359356 3.751503 4.173671 3.893667 4.410264 14 H 2.756350 3.319166 2.761619 2.274846 4.377881 15 H 4.360331 4.174030 3.750358 3.895472 5.078016 16 C 4.569973 2.618860 2.975559 4.815519 2.782987 17 H 5.453162 3.297880 3.815769 5.774567 3.111100 18 C 3.651424 2.001165 2.815167 3.768238 2.379606 19 H 4.106164 2.467049 3.630396 4.231090 2.497513 20 C 4.569788 2.975353 2.618001 4.815640 3.394155 21 H 5.452891 3.815277 3.296966 5.774736 4.079929 22 C 3.650568 2.814160 1.998879 3.768198 3.615933 23 H 4.105778 3.629608 2.465199 4.231756 4.433197 6 7 8 9 10 6 H 0.000000 7 H 3.744520 0.000000 8 O 2.055888 2.072636 0.000000 9 O 3.265537 2.072649 2.327128 0.000000 10 C 4.055846 4.414203 3.492694 2.935573 0.000000 11 C 3.490369 4.414497 2.934697 3.493899 1.541860 12 H 4.376657 3.752934 3.347360 2.413577 1.110034 13 H 5.078794 5.419860 4.561800 3.935160 1.107212 14 H 3.571667 3.754387 2.413642 3.349872 2.191297 15 H 4.409869 5.420737 3.934544 4.563225 2.181658 16 C 3.395641 5.522438 4.193280 3.795547 2.529430 17 H 4.081692 6.337849 5.119094 4.509979 3.469493 18 C 3.617728 4.625871 3.711035 2.744471 1.511470 19 H 4.434646 4.968998 4.457144 2.928700 2.200620 20 C 2.783512 5.522120 3.795159 4.193105 2.916165 21 H 3.111494 6.337369 4.509643 5.118645 3.990355 22 C 2.378603 4.624711 2.742863 3.710374 2.533826 23 H 2.496418 4.968157 2.927517 4.456803 3.510488 11 12 13 14 15 11 C 0.000000 12 H 2.191321 0.000000 13 H 2.181662 1.768682 0.000000 14 H 1.110015 2.315180 2.903744 0.000000 15 H 1.107203 2.904663 2.291864 1.768730 0.000000 16 C 2.915922 3.419787 2.998180 3.854783 3.479968 17 H 3.990126 4.306512 3.783579 4.937926 4.480897 18 C 2.533789 2.139790 2.157881 3.285048 3.286358 19 H 3.510489 2.482715 2.575913 4.171336 4.213261 20 C 2.529261 3.854341 3.481475 3.420038 2.996960 21 H 3.469234 4.937439 4.482539 4.306592 3.782194 22 C 1.511599 3.284148 3.287413 2.139934 2.157941 23 H 2.200612 4.170513 4.214049 2.482679 2.575858 16 17 18 19 20 16 C 0.000000 17 H 1.084892 0.000000 18 C 1.437781 2.190992 0.000000 19 H 2.181060 2.501097 1.090749 0.000000 20 C 1.365701 2.149069 2.393810 3.373877 0.000000 21 H 2.149102 2.520031 3.399944 4.299063 1.084863 22 C 2.393853 3.399994 2.682114 3.768591 1.437954 23 H 3.373928 4.299105 3.768767 4.851817 2.181090 21 22 23 21 H 0.000000 22 C 2.191144 0.000000 23 H 2.501061 1.090823 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9130481 1.1096365 1.0328090 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9322294613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= -0.000028 0.000000 -0.000030 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.245692348799E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=6.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.39D-07 Max=8.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.84D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.11D-09 Max=5.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003346836 0.000002510 -0.001929901 2 6 0.039076812 -0.020266949 0.028647160 3 6 0.039073839 0.020277788 0.028614846 4 1 0.000029813 -0.000000461 -0.000100627 5 1 -0.003255614 0.002447415 -0.002314393 6 1 -0.003251179 -0.002448487 -0.002304031 7 1 0.000288561 0.000000895 -0.000246644 8 8 0.000826528 -0.001494281 -0.002213992 9 8 0.000836032 0.001511924 -0.002215272 10 6 0.001301647 -0.000172795 0.001881790 11 6 0.001292126 0.000171830 0.001871558 12 1 0.000232387 0.000214582 0.001034281 13 1 0.000627202 -0.000325576 -0.000765360 14 1 0.000231891 -0.000214608 0.001031137 15 1 0.000623849 0.000326676 -0.000767324 16 6 0.005249425 0.009498709 -0.006923458 17 1 0.002088865 -0.000782132 0.002462636 18 6 -0.047965120 0.010481141 -0.020488327 19 1 0.000004448 0.000291249 -0.000168293 20 6 0.005237855 -0.009498452 -0.006919829 21 1 0.002086199 0.000786633 0.002461937 22 6 -0.047991777 -0.010515569 -0.020483916 23 1 0.000009374 -0.000292040 -0.000163979 ------------------------------------------------------------------- Cartesian Forces: Max 0.047991777 RMS 0.012978220 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 = 0.000015280 at pt 45 Maximum DWI gradient std dev = 0.004540735 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03080 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336429 -0.000205 0.375971 2 6 0 -0.540956 -0.738010 -0.927335 3 6 0 -0.540561 0.738130 -0.926891 4 1 0 -2.197146 -0.000680 1.465150 5 1 0 -0.422996 -1.373316 -1.794937 6 1 0 -0.424104 1.373202 -1.795033 7 1 0 -3.378483 0.000013 0.028485 8 8 0 -1.677184 1.163048 -0.181686 9 8 0 -1.677444 -1.163264 -0.182607 10 6 0 0.725841 -0.770547 1.458040 11 6 0 0.726167 0.771401 1.457547 12 1 0 -0.264397 -1.155951 1.779878 13 1 0 1.452780 -1.146919 2.202479 14 1 0 -0.263482 1.157411 1.780400 15 1 0 1.454302 1.147942 2.200716 16 6 0 2.053930 -0.679987 -0.696593 17 1 0 2.679972 -1.263758 -1.362512 18 6 0 1.029957 -1.337347 0.087805 19 1 0 0.956383 -2.424673 0.025289 20 6 0 2.053558 0.679647 -0.697262 21 1 0 2.679335 1.263180 -1.363593 22 6 0 1.028831 1.337123 0.086389 23 1 0 0.955533 2.424527 0.023484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338094 0.000000 3 C 2.338318 1.476140 0.000000 4 H 1.098048 3.001766 3.001995 0.000000 5 H 3.203045 1.081786 2.285942 3.957259 0.000000 6 H 3.202576 2.285558 1.081920 3.957275 2.746518 7 H 1.098465 3.083801 3.084050 1.859990 3.734408 8 O 1.448704 2.336884 1.424007 2.082473 3.257100 9 O 1.448785 1.423750 2.337041 2.082497 2.053623 10 C 3.337932 2.701082 3.093182 3.022680 3.502144 11 C 3.338364 3.093798 2.700231 3.023562 4.061901 12 H 2.756814 2.753210 3.315179 2.273593 3.584927 13 H 4.359952 3.733353 4.161703 3.896085 4.421439 14 H 2.758551 3.316842 2.753542 2.275877 4.383270 15 H 4.360914 4.162039 3.732204 3.897879 5.083919 16 C 4.570311 2.605771 2.965716 4.817285 2.796824 17 H 5.457396 3.292441 3.816956 5.777310 3.134869 18 C 3.633668 1.964047 2.793517 3.754724 2.378462 19 H 4.104100 2.448336 3.626405 4.230093 2.514212 20 C 4.570121 2.965500 2.604919 4.817401 3.398951 21 H 5.457116 3.816459 3.291522 5.777473 4.094097 22 C 3.632805 2.792498 1.961764 3.754680 3.604673 23 H 4.103728 3.625628 2.446516 4.230770 4.430644 6 7 8 9 10 6 H 0.000000 7 H 3.733527 0.000000 8 O 2.053598 2.071531 0.000000 9 O 3.256446 2.071547 2.326312 0.000000 10 C 4.062083 4.413940 3.493138 2.936278 0.000000 11 C 3.502080 4.414228 2.935399 3.494335 1.541948 12 H 4.382022 3.755152 3.349845 2.418286 1.110264 13 H 5.084664 5.420591 4.562550 3.935378 1.106474 14 H 3.585539 3.756596 2.418340 3.352346 2.190821 15 H 4.420991 5.421452 3.934751 4.563960 2.182389 16 C 3.400413 5.522613 4.193222 3.797484 2.532679 17 H 4.095842 6.343254 5.125284 4.515456 3.466612 18 C 3.606446 4.607211 3.695025 2.726435 1.513702 19 H 4.432063 4.966909 4.455363 2.927699 2.200468 20 C 2.797308 5.522290 3.797094 4.193038 2.917400 21 H 3.135216 6.342762 4.515106 5.124830 3.989211 22 C 2.377409 4.606043 2.724826 3.694349 2.532884 23 H 2.513103 4.966084 2.926537 4.455029 3.509873 11 12 13 14 15 11 C 0.000000 12 H 2.190845 0.000000 13 H 2.182394 1.768436 0.000000 14 H 1.110244 2.313363 2.904074 0.000000 15 H 1.106464 2.904988 2.294862 1.768484 0.000000 16 C 2.917156 3.425506 2.997336 3.857709 3.477826 17 H 3.988980 4.307615 3.772109 4.940028 4.473830 18 C 2.532844 2.138076 2.164922 3.280500 3.289547 19 H 3.509879 2.485668 2.572784 4.171308 4.212361 20 C 2.532506 3.857273 3.479335 3.425746 2.996111 21 H 3.466345 4.939551 4.475476 4.307673 3.770714 22 C 1.513843 3.279598 3.290598 2.138233 2.164993 23 H 2.200448 4.170489 4.213135 2.485625 2.572699 16 17 18 19 20 16 C 0.000000 17 H 1.084512 0.000000 18 C 1.447730 2.198041 0.000000 19 H 2.183953 2.498894 1.091604 0.000000 20 C 1.359634 2.147505 2.394233 3.370857 0.000000 21 H 2.147538 2.526939 3.404371 4.300909 1.084484 22 C 2.394289 3.404433 2.674470 3.762990 1.447912 23 H 3.370903 4.300944 3.763160 4.849201 2.183973 21 22 23 21 H 0.000000 22 C 2.198199 0.000000 23 H 2.498840 1.091686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9169639 1.1129953 1.0353378 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1238589677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000009 0.000000 0.000013 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.332362352068E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004036600 0.000001560 -0.002269234 2 6 0.042729517 -0.020305423 0.031873144 3 6 0.042705570 0.020305125 0.031828234 4 1 0.000040958 -0.000000247 -0.000119497 5 1 -0.003111210 0.002769555 -0.002038130 6 1 -0.003104537 -0.002769544 -0.002026759 7 1 0.000346087 0.000000870 -0.000294119 8 8 0.001413126 -0.001691119 -0.002482861 9 8 0.001420773 0.001710686 -0.002483997 10 6 0.001056668 -0.000094684 0.001574551 11 6 0.001046235 0.000093603 0.001560487 12 1 0.000310319 0.000236938 0.001272793 13 1 0.000814921 -0.000417995 -0.001070668 14 1 0.000310230 -0.000236485 0.001269197 15 1 0.000811347 0.000418953 -0.001073335 16 6 0.004515896 0.007971645 -0.006688718 17 1 0.002283017 -0.000893660 0.002836859 18 6 -0.052002784 0.012069189 -0.023655799 19 1 -0.000199429 0.000405638 -0.000264890 20 6 0.004499259 -0.007969940 -0.006685827 21 1 0.002279673 0.000898804 0.002835845 22 6 -0.052009214 -0.012097277 -0.023637649 23 1 -0.000193024 -0.000406192 -0.000259629 ------------------------------------------------------------------- Cartesian Forces: Max 0.052009214 RMS 0.014095881 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 = 0.000010986 at pt 45 Maximum DWI gradient std dev = 0.003258167 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28848 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335046 -0.000205 0.375205 2 6 0 -0.526991 -0.744347 -0.916794 3 6 0 -0.526607 0.744465 -0.916367 4 1 0 -2.196964 -0.000681 1.464666 5 1 0 -0.434174 -1.362653 -1.802316 6 1 0 -0.435254 1.362541 -1.802369 7 1 0 -3.377068 0.000016 0.027293 8 8 0 -1.676768 1.162626 -0.182301 9 8 0 -1.677026 -1.162838 -0.183223 10 6 0 0.726127 -0.770563 1.458465 11 6 0 0.726450 0.771417 1.457967 12 1 0 -0.263075 -1.155051 1.785097 13 1 0 1.456227 -1.148653 2.197854 14 1 0 -0.262160 1.156514 1.785604 15 1 0 1.457735 1.149679 2.196081 16 6 0 2.055215 -0.677665 -0.698642 17 1 0 2.688909 -1.267355 -1.351254 18 6 0 1.013004 -1.333308 0.079892 19 1 0 0.955171 -2.423001 0.024084 20 6 0 2.054837 0.677326 -0.699310 21 1 0 2.688258 1.266798 -1.352340 22 6 0 1.011880 1.333076 0.078485 23 1 0 0.954346 2.422854 0.022300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343518 0.000000 3 C 2.343746 1.488813 0.000000 4 H 1.098176 3.002199 3.002441 0.000000 5 H 3.195494 1.084004 2.287662 3.954183 0.000000 6 H 3.195014 2.287277 1.084141 3.954176 2.725194 7 H 1.098568 3.093270 3.093514 1.859754 3.723568 8 O 1.447868 2.344785 1.427088 2.082399 3.247387 9 O 1.447946 1.426830 2.344946 2.082422 2.050871 10 C 3.337317 2.685675 3.082934 3.022783 3.511348 11 C 3.337743 3.083528 2.684835 3.023661 4.065802 12 H 2.759444 2.745642 3.312933 2.274901 3.597486 13 H 4.360589 3.714519 4.148964 3.898873 4.429534 14 H 2.761173 3.314569 2.745972 2.277184 4.387364 15 H 4.361537 4.149272 3.713373 3.900656 5.087072 16 C 4.570174 2.592262 2.955615 4.818633 2.807911 17 H 5.461360 3.286990 3.817864 5.779759 3.156927 18 C 3.615773 1.926614 2.771295 3.741308 2.374425 19 H 4.101068 2.428978 3.621182 4.228340 2.527915 20 C 4.569979 2.955383 2.591423 4.818744 3.401957 21 H 5.461071 3.817359 3.286070 5.779915 4.106832 22 C 3.614913 2.770269 1.924353 3.741267 3.591022 23 H 4.100715 3.620417 2.427201 4.229030 4.425751 6 7 8 9 10 6 H 0.000000 7 H 3.722688 0.000000 8 O 2.050839 2.070414 0.000000 9 O 3.246716 2.070432 2.325464 0.000000 10 C 4.065953 4.413417 3.493313 2.936693 0.000000 11 C 3.511235 4.413700 2.935810 3.494502 1.541980 12 H 4.386095 3.757793 3.352732 2.423552 1.110424 13 H 5.087787 5.421394 4.563202 3.935353 1.105755 14 H 3.598049 3.759228 2.423593 3.355222 2.190287 15 H 4.429031 5.422240 3.934714 4.564597 2.183268 16 C 3.403393 5.522312 4.192967 3.798772 2.535392 17 H 4.108558 6.348440 5.131315 4.520687 3.463212 18 C 3.592764 4.588382 3.678764 2.708238 1.516391 19 H 4.427137 4.963800 4.452687 2.925654 2.200105 20 C 2.808347 5.521983 3.798379 4.192774 2.918535 21 H 3.157217 6.347937 4.520320 5.130855 3.987659 22 C 2.373326 4.587214 2.706637 3.678083 2.532054 23 H 2.526790 4.962995 2.924516 4.452364 3.508927 11 12 13 14 15 11 C 0.000000 12 H 2.190309 0.000000 13 H 2.183272 1.768166 0.000000 14 H 1.110403 2.311566 2.904583 0.000000 15 H 1.105745 2.905491 2.298334 1.768213 0.000000 16 C 2.918290 3.430937 2.995047 3.860818 3.474994 17 H 3.987425 4.308541 3.758958 4.942047 4.465583 18 C 2.532009 2.137259 2.171706 3.276386 3.292607 19 H 3.508937 2.488572 2.569104 4.171064 4.211198 20 C 2.535214 3.860389 3.476506 3.431165 2.993816 21 H 3.462935 4.941582 4.467234 4.308575 3.757551 22 C 1.516543 3.275487 3.293653 2.137430 2.171781 23 H 2.200073 4.170249 4.211957 2.488523 2.568987 16 17 18 19 20 16 C 0.000000 17 H 1.084069 0.000000 18 C 1.456772 2.204810 0.000000 19 H 2.186008 2.496582 1.092653 0.000000 20 C 1.354991 2.146827 2.394832 3.368174 0.000000 21 H 2.146858 2.534153 3.408565 4.302645 1.084042 22 C 2.394901 3.408639 2.666384 3.756899 1.456960 23 H 3.368217 4.302674 3.757061 4.845856 2.186016 21 22 23 21 H 0.000000 22 C 2.204971 0.000000 23 H 2.496508 1.092741 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9213564 1.1166032 1.0379975 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3470331602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.424192715042E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.26D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.49D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.55D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004639099 0.000000604 -0.002530559 2 6 0.044585494 -0.019380488 0.033885794 3 6 0.044535602 0.019366781 0.033825828 4 1 0.000055708 -0.000000038 -0.000135347 5 1 -0.002752475 0.002957430 -0.001626521 6 1 -0.002744349 -0.002956414 -0.001615438 7 1 0.000397239 0.000000780 -0.000333186 8 8 0.002105380 -0.001822640 -0.002661124 9 8 0.002111869 0.001843385 -0.002661413 10 6 0.000717249 -0.000011892 0.001064072 11 6 0.000706381 0.000010592 0.001047534 12 1 0.000392584 0.000236324 0.001475803 13 1 0.000995355 -0.000492618 -0.001377915 14 1 0.000392772 -0.000235419 0.001471479 15 1 0.000991342 0.000493316 -0.001380813 16 6 0.003472654 0.006324336 -0.006121140 17 1 0.002368675 -0.000965732 0.003126742 18 6 -0.053968532 0.013186433 -0.025880670 19 1 -0.000440031 0.000513116 -0.000370413 20 6 0.003452515 -0.006321109 -0.006119360 21 1 0.002364774 0.000971330 0.003125294 22 6 -0.053946673 -0.013204738 -0.025844188 23 1 -0.000432632 -0.000513340 -0.000364461 ------------------------------------------------------------------- Cartesian Forces: Max 0.053968532 RMS 0.014668304 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 = 0.000007963 at pt 45 Maximum DWI gradient std dev = 0.002425580 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.54617 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333522 -0.000205 0.374387 2 6 0 -0.513002 -0.750157 -0.906037 3 6 0 -0.512638 0.750269 -0.905631 4 1 0 -2.196725 -0.000680 1.464140 5 1 0 -0.443521 -1.351724 -1.807843 6 1 0 -0.444570 1.351616 -1.807856 7 1 0 -3.375508 0.000019 0.025998 8 8 0 -1.676192 1.162191 -0.182935 9 8 0 -1.676449 -1.162397 -0.183856 10 6 0 0.726294 -0.770554 1.458700 11 6 0 0.726614 0.771407 1.458197 12 1 0 -0.261482 -1.154213 1.790876 13 1 0 1.460239 -1.150585 2.192229 14 1 0 -0.260565 1.155680 1.791365 15 1 0 1.461731 1.151613 2.190445 16 6 0 2.056119 -0.675899 -0.700435 17 1 0 2.697795 -1.271073 -1.339316 18 6 0 0.996088 -1.329085 0.071609 19 1 0 0.953076 -2.420993 0.022515 20 6 0 2.055735 0.675562 -0.701103 21 1 0 2.697129 1.270537 -1.340408 22 6 0 0.994976 1.328850 0.070216 23 1 0 0.952281 2.420846 0.020754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.348661 0.000000 3 C 2.348888 1.500427 0.000000 4 H 1.098306 3.002396 3.002647 0.000000 5 H 3.187607 1.086262 2.288480 3.950306 0.000000 6 H 3.187121 2.288102 1.086398 3.950280 2.703340 7 H 1.098686 3.102482 3.102714 1.859512 3.713048 8 O 1.447016 2.352225 1.430324 2.082326 3.237216 9 O 1.447091 1.430068 2.352384 2.082346 2.047752 10 C 3.336412 2.669878 3.072119 3.022710 3.518029 11 C 3.336833 3.072687 2.669058 3.023585 4.067421 12 H 2.762522 2.738588 3.310783 2.276524 3.608730 13 H 4.361255 3.695033 4.135483 3.902022 4.434561 14 H 2.764244 3.312388 2.738920 2.278807 4.390313 15 H 4.362189 4.135758 3.693899 3.903793 5.087532 16 C 4.569547 2.578405 2.945263 4.819543 2.816255 17 H 5.464982 3.281509 3.818480 5.781833 3.177088 18 C 3.597763 1.888995 2.748630 3.727983 2.367557 19 H 4.097042 2.409001 3.614786 4.225807 2.538510 20 C 4.569345 2.945010 2.577586 4.819647 3.403093 21 H 5.464682 3.817961 3.280596 5.781980 4.118061 22 C 3.596916 2.747606 1.886778 3.727953 3.575172 23 H 4.096711 3.614036 2.407281 4.226511 4.418632 6 7 8 9 10 6 H 0.000000 7 H 3.712173 0.000000 8 O 2.047716 2.069293 0.000000 9 O 3.236536 2.069312 2.324589 0.000000 10 C 4.067544 4.412618 3.493194 2.936785 0.000000 11 C 3.517871 4.412894 2.935898 3.494374 1.541961 12 H 4.389029 3.760878 3.356049 2.429355 1.110512 13 H 5.088220 5.422259 4.563719 3.935064 1.105062 14 H 3.609244 3.762305 2.429383 3.358528 2.189734 15 H 4.434004 5.423087 3.934412 4.565098 2.184272 16 C 3.404504 5.521516 4.192437 3.799421 2.537569 17 H 4.119768 6.353327 5.137095 4.525584 3.459223 18 C 3.576876 4.569403 3.662284 2.689889 1.519463 19 H 4.419983 4.959632 4.449097 2.922508 2.199547 20 C 2.816643 5.521180 3.799024 4.192235 2.919488 21 H 3.177319 6.352810 4.525198 5.136630 3.985630 22 C 2.366424 4.568246 2.688307 3.661608 2.531318 23 H 2.537373 4.958849 2.921399 4.448789 3.507676 11 12 13 14 15 11 C 0.000000 12 H 2.189754 0.000000 13 H 2.184276 1.767885 0.000000 14 H 1.110491 2.309893 2.905291 0.000000 15 H 1.105052 2.906192 2.302200 1.767932 0.000000 16 C 2.919242 3.436087 2.991305 3.864036 3.471352 17 H 3.985393 4.309185 3.744044 4.943904 4.456060 18 C 2.531266 2.137274 2.178148 3.272735 3.295474 19 H 3.507689 2.491382 2.564919 4.170653 4.209770 20 C 2.537385 3.863616 3.472866 3.436300 2.990069 21 H 3.458938 4.943453 4.457718 4.309194 3.742629 22 C 1.519622 3.271843 3.296514 2.137458 2.178220 23 H 2.199504 4.169844 4.210516 2.491326 2.564771 16 17 18 19 20 16 C 0.000000 17 H 1.083581 0.000000 18 C 1.465050 2.211307 0.000000 19 H 2.187399 2.494181 1.093857 0.000000 20 C 1.351461 2.146845 2.395526 3.365729 0.000000 21 H 2.146875 2.541611 3.412531 4.304262 1.083556 22 C 2.395610 3.412620 2.657935 3.750380 1.465240 23 H 3.365769 4.304286 3.750532 4.841839 2.187397 21 22 23 21 H 0.000000 22 C 2.211467 0.000000 23 H 2.494086 1.093949 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262305 1.1204629 1.0407930 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6022639571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000092 0.000000 0.000092 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.518240401789E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.87D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005156670 -0.000000326 -0.002719608 2 6 0.045027055 -0.017934349 0.034912597 3 6 0.044948340 0.017905708 0.034835629 4 1 0.000073450 0.000000179 -0.000148316 5 1 -0.002277144 0.003031224 -0.001176453 6 1 -0.002268588 -0.003029619 -0.001166794 7 1 0.000442766 0.000000611 -0.000365259 8 8 0.002857822 -0.001898755 -0.002767007 9 8 0.002864154 0.001919855 -0.002765972 10 6 0.000350774 0.000063511 0.000429231 11 6 0.000340090 -0.000065055 0.000411780 12 1 0.000475941 0.000215784 0.001637914 13 1 0.001160100 -0.000545262 -0.001668877 14 1 0.000476265 -0.000214482 0.001632658 15 1 0.001155474 0.000545579 -0.001671495 16 6 0.002312981 0.004863261 -0.005394420 17 1 0.002373224 -0.001005279 0.003348568 18 6 -0.054409567 0.013844201 -0.027215758 19 1 -0.000687550 0.000601386 -0.000475162 20 6 0.002291401 -0.004858491 -0.005393725 21 1 0.002368950 0.001011152 0.003346596 22 6 -0.054353205 -0.013849723 -0.027157458 23 1 -0.000679400 -0.000601111 -0.000468671 ------------------------------------------------------------------- Cartesian Forces: Max 0.054409567 RMS 0.014828868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905224 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80387 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331848 -0.000205 0.373520 2 6 0 -0.499053 -0.755474 -0.895091 3 6 0 -0.498718 0.755575 -0.894711 4 1 0 -2.196416 -0.000679 1.463572 5 1 0 -0.451010 -1.340658 -1.811681 6 1 0 -0.452029 1.340556 -1.811660 7 1 0 -3.373788 0.000021 0.024593 8 8 0 -1.675436 1.161744 -0.183586 9 8 0 -1.675692 -1.161945 -0.184507 10 6 0 0.726349 -0.770523 1.458725 11 6 0 0.726665 0.771375 1.458217 12 1 0 -0.259584 -1.153482 1.797185 13 1 0 1.464831 -1.152673 2.185574 14 1 0 -0.258666 1.154954 1.797652 15 1 0 1.466305 1.153701 2.183782 16 6 0 2.056657 -0.674553 -0.701990 17 1 0 2.706586 -1.274892 -1.326658 18 6 0 0.979219 -1.324723 0.063032 19 1 0 0.950084 -2.418694 0.020569 20 6 0 2.056266 0.674218 -0.702657 21 1 0 2.705904 1.274377 -1.327759 22 6 0 0.978130 1.324488 0.061661 23 1 0 0.949321 2.418550 0.018833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353496 0.000000 3 C 2.353716 1.511049 0.000000 4 H 1.098433 3.002340 3.002599 0.000000 5 H 3.179539 1.088525 2.288515 3.945791 0.000000 6 H 3.179052 2.288155 1.088659 3.945750 2.681214 7 H 1.098813 3.111382 3.111593 1.859265 3.702965 8 O 1.446156 2.359203 1.433645 2.082253 3.226751 9 O 1.446228 1.433397 2.359352 2.082272 2.044377 10 C 3.335210 2.653730 3.060789 3.022455 3.522327 11 C 3.335627 3.061325 2.652939 3.023326 4.066920 12 H 2.766070 2.732051 3.308774 2.278501 3.618783 13 H 4.361937 3.674929 4.121297 3.905522 4.436647 14 H 2.767783 3.310345 2.732389 2.280783 4.392307 15 H 4.362855 4.121533 3.673818 3.907277 5.085434 16 C 4.568418 2.564271 2.934680 4.819999 2.821968 17 H 5.468204 3.275999 3.818815 5.783462 3.195307 18 C 3.579653 1.851305 2.725658 3.714736 2.358041 19 H 4.092034 2.388457 3.607318 4.222501 2.546049 20 C 4.568210 2.934400 2.563483 4.820097 3.402366 21 H 5.467893 3.818278 3.275101 5.783601 4.127796 22 C 3.578830 2.724644 1.849159 3.714723 3.557367 23 H 4.091728 3.606587 2.386810 4.223221 4.409461 6 7 8 9 10 6 H 0.000000 7 H 3.702099 0.000000 8 O 2.044339 2.068173 0.000000 9 O 3.226064 2.068192 2.323689 0.000000 10 C 4.067020 4.411530 3.492766 2.936533 0.000000 11 C 3.522127 4.411801 2.935643 3.493937 1.541898 12 H 4.391016 3.764428 3.359815 2.435680 1.110530 13 H 5.086101 5.423171 4.564069 3.934496 1.104402 14 H 3.619250 3.765845 2.435691 3.362282 2.189198 15 H 4.436043 5.423981 3.933832 4.565430 2.185378 16 C 3.403753 5.520209 4.191569 3.799443 2.539216 17 H 4.129485 6.357848 5.142560 4.530081 3.454575 18 C 3.559024 4.550285 3.645618 2.671390 1.522840 19 H 4.410776 4.954399 4.444611 2.918249 2.198822 20 C 2.822310 5.519866 3.799042 4.191359 2.920193 21 H 3.195478 6.357319 4.529676 5.142089 3.983058 22 C 2.356893 4.549152 2.669840 3.644959 2.530663 23 H 2.544908 4.953643 2.917170 4.444320 3.506164 11 12 13 14 15 11 C 0.000000 12 H 2.189215 0.000000 13 H 2.185383 1.767613 0.000000 14 H 1.110508 2.308436 2.906212 0.000000 15 H 1.104393 2.907102 2.306375 1.767660 0.000000 16 C 2.919945 3.440962 2.986115 3.867302 3.466801 17 H 3.982816 4.309443 3.727287 4.945522 4.445171 18 C 2.530603 2.138046 2.184171 3.269566 3.298093 19 H 3.506179 2.494078 2.560278 4.170139 4.208085 20 C 2.539026 3.866893 3.468315 3.441158 2.984877 21 H 3.454281 4.945088 4.446835 4.309424 3.725867 22 C 1.523003 3.268687 3.299123 2.138241 2.184234 23 H 2.198769 4.169340 4.208818 2.494014 2.560101 16 17 18 19 20 16 C 0.000000 17 H 1.083063 0.000000 18 C 1.472702 2.217548 0.000000 19 H 2.188292 2.491707 1.095182 0.000000 20 C 1.348771 2.147399 2.396263 3.363450 0.000000 21 H 2.147426 2.549270 3.416294 4.305771 1.083039 22 C 2.396362 3.416397 2.649212 3.743513 1.472892 23 H 3.363490 4.305791 3.743653 4.837244 2.188280 21 22 23 21 H 0.000000 22 C 2.217701 0.000000 23 H 2.491591 1.095278 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9315725 1.1245739 1.0437254 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8892660451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000135 0.000000 0.000125 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.612208816610E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.26D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005591358 -0.000001252 -0.002843039 2 6 0.044271688 -0.016202256 0.035067487 3 6 0.044162759 0.016157787 0.034972076 4 1 0.000093511 0.000000403 -0.000158579 5 1 -0.001756078 0.003012666 -0.000746904 6 1 -0.001748104 -0.003011064 -0.000739531 7 1 0.000482979 0.000000367 -0.000391288 8 8 0.003630003 -0.001924958 -0.002811657 9 8 0.003637261 0.001945513 -0.002808891 10 6 0.000000150 0.000126115 -0.000267285 11 6 -0.000009634 -0.000127848 -0.000283985 12 1 0.000557567 0.000179444 0.001756956 13 1 0.001303344 -0.000574464 -0.001930540 14 1 0.000557881 -0.000177817 0.001750634 15 1 0.001297966 0.000574278 -0.001932350 16 6 0.001140308 0.003671174 -0.004598198 17 1 0.002315419 -0.001017799 0.003511169 18 6 -0.053610937 0.014049099 -0.027701103 19 1 -0.000920680 0.000662760 -0.000571761 20 6 0.001119576 -0.003664836 -0.004598342 21 1 0.002311023 0.001023755 0.003508600 22 6 -0.053515501 -0.014039273 -0.027618654 23 1 -0.000911862 -0.000661794 -0.000564818 ------------------------------------------------------------------- Cartesian Forces: Max 0.053610937 RMS 0.014643148 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= -0.0010613178 Current lowest Hessian eigenvalue = 0.0006210321 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579420 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06157 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330010 -0.000205 0.372604 2 6 0 -0.485201 -0.760332 -0.883982 3 6 0 -0.484906 0.760416 -0.883636 4 1 0 -2.196019 -0.000677 1.462958 5 1 0 -0.456687 -1.329532 -1.814030 6 1 0 -0.457678 1.329434 -1.813985 7 1 0 -3.371888 0.000022 0.023069 8 8 0 -1.674481 1.161286 -0.184257 9 8 0 -1.674734 -1.161483 -0.185176 10 6 0 0.726300 -0.770474 1.458526 11 6 0 0.726613 0.771326 1.458012 12 1 0 -0.257345 -1.152896 1.804008 13 1 0 1.470029 -1.154875 2.177853 14 1 0 -0.256427 1.154375 1.804449 15 1 0 1.471480 1.155901 2.176057 16 6 0 2.056837 -0.673520 -0.703320 17 1 0 2.715264 -1.278803 -1.313206 18 6 0 0.962402 -1.320268 0.054236 19 1 0 0.946193 -2.416161 0.018237 20 6 0 2.056440 0.673187 -0.703987 21 1 0 2.714565 1.278311 -1.314318 22 6 0 0.961350 1.320039 0.052895 23 1 0 0.945464 2.416022 0.016529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357991 0.000000 3 C 2.358198 1.520747 0.000000 4 H 1.098556 3.002016 3.002279 0.000000 5 H 3.171406 1.090775 2.287861 3.940784 0.000000 6 H 3.170921 2.287528 1.090904 3.940734 2.658966 7 H 1.098947 3.119910 3.120093 1.859018 3.693378 8 O 1.445294 2.365717 1.436982 2.082181 3.216109 9 O 1.445362 1.436747 2.365847 2.082199 2.040844 10 C 3.333702 2.637268 3.048994 3.022012 3.524433 11 C 3.334114 3.049493 2.636516 3.022878 4.064488 12 H 2.770118 2.726044 3.306959 2.280872 3.627828 13 H 4.362624 3.654234 4.106437 3.909368 4.435975 14 H 2.771820 3.308489 2.726391 2.283151 4.393550 15 H 4.363526 4.106627 3.653160 3.911104 5.080945 16 C 4.566771 2.549928 2.923892 4.819986 2.825214 17 H 5.470974 3.270477 3.818904 5.784582 3.211646 18 C 3.561447 1.813653 2.702508 3.701546 2.346128 19 H 4.086065 2.367416 3.598897 4.218445 2.550694 20 C 4.566558 2.923579 2.549180 4.820078 3.399836 21 H 5.470654 3.818345 3.269605 5.784713 4.136109 22 C 3.560662 2.701517 1.811608 3.701561 3.537862 23 H 4.085790 3.598186 2.365859 4.219184 4.398425 6 7 8 9 10 6 H 0.000000 7 H 3.692523 0.000000 8 O 2.040808 2.067054 0.000000 9 O 3.215418 2.067073 2.322769 0.000000 10 C 4.064572 4.410141 3.492016 2.935917 0.000000 11 C 3.524202 4.410406 2.935024 3.493177 1.541799 12 H 4.392262 3.768466 3.364061 2.442523 1.110478 13 H 5.081597 5.424117 4.564220 3.933636 1.103780 14 H 3.628252 3.769873 2.442514 3.366512 2.188711 15 H 4.435335 5.424908 3.932960 4.565562 2.186565 16 C 3.401204 5.518365 4.190307 3.798843 2.540336 17 H 4.137782 6.361953 5.147661 4.534126 3.449185 18 C 3.539463 4.531027 3.628793 2.652738 1.526450 19 H 4.399701 4.948109 4.439263 2.912877 2.197969 20 C 2.825517 5.518017 3.798438 4.190089 2.920598 21 H 3.211761 6.361410 4.533702 5.147184 3.979872 22 C 2.344989 4.529933 2.651235 3.628164 2.530077 23 H 2.549562 4.947386 2.911836 4.438994 3.504446 11 12 13 14 15 11 C 0.000000 12 H 2.188725 0.000000 13 H 2.186570 1.767367 0.000000 14 H 1.110456 2.307271 2.907355 0.000000 15 H 1.103772 2.908230 2.310778 1.767415 0.000000 16 C 2.920348 3.445567 2.979464 3.870568 3.461247 17 H 3.979624 4.309209 3.708566 4.946824 4.432802 18 C 2.530010 2.139509 2.189701 3.266902 3.300409 19 H 3.504459 2.496661 2.555227 4.169600 4.206155 20 C 2.540140 3.870171 3.462758 3.445743 2.978228 21 H 3.448884 4.946410 4.434470 4.309160 3.707150 22 C 1.526612 3.266041 3.301425 2.139712 2.189746 23 H 2.197907 4.168813 4.206875 2.496588 2.555026 16 17 18 19 20 16 C 0.000000 17 H 1.082522 0.000000 18 C 1.479852 2.223543 0.000000 19 H 2.188828 2.489164 1.096603 0.000000 20 C 1.346708 2.148363 2.397016 3.361299 0.000000 21 H 2.148388 2.557114 3.419887 4.307199 1.082500 22 C 2.397130 3.420004 2.640308 3.736391 1.480037 23 H 3.361339 4.307216 3.736518 4.832183 2.188808 21 22 23 21 H 0.000000 22 C 2.223685 0.000000 23 H 2.489027 1.096701 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9373608 1.1289377 1.0467956 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2075433277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000178 0.000000 0.000154 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.704089907858E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=7.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005942479 -0.000002232 -0.002906327 2 6 0.042424126 -0.014296691 0.034385827 3 6 0.042285193 0.014236211 0.034271403 4 1 0.000115281 0.000000633 -0.000166260 5 1 -0.001239837 0.002920929 -0.000372366 6 1 -0.001233303 -0.002919978 -0.000367847 7 1 0.000517670 0.000000051 -0.000411645 8 8 0.004383690 -0.001903112 -0.002800478 9 8 0.004392904 0.001922155 -0.002795585 10 6 -0.000305708 0.000173396 -0.000974584 11 6 -0.000313812 -0.000175183 -0.000988858 12 1 0.000634984 0.000131499 0.001832053 13 1 0.001420588 -0.000579795 -0.002152757 14 1 0.000635143 -0.000129634 0.001824596 15 1 0.001414357 0.000578992 -0.002153218 16 6 0.000010547 0.002734634 -0.003774945 17 1 0.002207715 -0.001006937 0.003617489 18 6 -0.051693360 0.013797524 -0.027355886 19 1 -0.001124238 0.000692118 -0.000654138 20 6 -0.000006912 -0.002726684 -0.003775553 21 1 0.002203506 0.001012770 0.003614273 22 6 -0.051556258 -0.013770387 -0.027248400 23 1 -0.001114756 -0.000690280 -0.000646795 ------------------------------------------------------------------- Cartesian Forces: Max 0.051693360 RMS 0.014136149 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387269 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31927 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327987 -0.000206 0.371634 2 6 0 -0.471508 -0.764756 -0.872736 3 6 0 -0.471263 0.764817 -0.872432 4 1 0 -2.195516 -0.000674 1.462291 5 1 0 -0.460644 -1.318363 -1.815109 6 1 0 -0.461614 1.318265 -1.815051 7 1 0 -3.369777 0.000021 0.021407 8 8 0 -1.673299 1.160819 -0.184947 9 8 0 -1.673550 -1.161012 -0.185866 10 6 0 0.726156 -0.770409 1.458085 11 6 0 0.726467 0.771261 1.457567 12 1 0 -0.254716 -1.152492 1.811354 13 1 0 1.475878 -1.157154 2.169000 14 1 0 -0.253797 1.153978 1.811764 15 1 0 1.477302 1.158176 2.167205 16 6 0 2.056659 -0.672720 -0.704432 17 1 0 2.723832 -1.282811 -1.298839 18 6 0 0.945637 -1.315770 0.045289 19 1 0 0.941396 -2.413456 0.015511 20 6 0 2.056257 0.672389 -0.705100 21 1 0 2.723117 1.282342 -1.299964 22 6 0 0.944638 1.315553 0.043987 23 1 0 0.940706 2.413327 0.013832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362099 0.000000 3 C 2.362284 1.529573 0.000000 4 H 1.098672 3.001396 3.001659 0.000000 5 H 3.163282 1.093007 2.286568 3.935407 0.000000 6 H 3.162801 2.286270 1.093128 3.935351 2.636629 7 H 1.099084 3.127993 3.128138 1.858773 3.684288 8 O 1.444431 2.371750 1.440258 2.082107 3.205355 9 O 1.444494 1.440040 2.371853 2.082126 2.037236 10 C 3.331873 2.620526 3.036781 3.021370 3.524563 11 C 3.332282 3.037237 2.619827 3.022233 4.060316 12 H 2.774709 2.720603 3.305401 2.283689 3.636090 13 H 4.363306 3.632967 4.090922 3.913568 4.432745 14 H 2.776397 3.306884 2.720964 2.285963 4.394253 15 H 4.364190 4.091060 3.631946 3.915282 5.074219 16 C 4.564572 2.535434 2.912924 4.819473 2.826176 17 H 5.473247 3.264987 3.818800 5.785127 3.226249 18 C 3.543138 1.776144 2.679302 3.688389 2.332105 19 H 4.079150 2.345952 3.589634 4.213657 2.552668 20 C 4.564355 2.912573 2.534739 4.819561 3.395586 21 H 5.472917 3.818214 3.264150 5.785251 4.143112 22 C 3.542407 2.678346 1.774235 3.688442 3.516898 23 H 4.078912 3.588950 2.344505 4.214418 4.385694 6 7 8 9 10 6 H 0.000000 7 H 3.683444 0.000000 8 O 2.037206 2.065931 0.000000 9 O 3.204661 2.065949 2.321831 0.000000 10 C 4.060391 4.408432 3.490929 2.934917 0.000000 11 C 3.524313 4.408694 2.934023 3.492082 1.541670 12 H 4.392979 3.773037 3.368829 2.449909 1.110359 13 H 5.074864 5.425088 4.564141 3.932468 1.103202 14 H 3.636477 3.774431 2.449875 3.371261 2.188301 15 H 4.432086 5.425859 3.931783 4.565462 2.187810 16 C 3.396939 5.515943 4.188594 3.797605 2.540918 17 H 4.144772 6.365593 5.152363 4.537677 3.442948 18 C 3.518432 4.511616 3.611832 2.633918 1.530224 19 H 4.386928 4.940761 4.433087 2.906392 2.197033 20 C 2.826450 5.515590 3.797198 4.188368 2.920651 21 H 3.226316 6.365039 4.537235 5.151881 3.975987 22 C 2.331003 4.510578 2.632479 3.611248 2.529554 23 H 2.551563 4.940077 2.905393 4.432844 3.502581 11 12 13 14 15 11 C 0.000000 12 H 2.188312 0.000000 13 H 2.187816 1.767169 0.000000 14 H 1.110336 2.306471 2.908733 0.000000 15 H 1.103196 2.909588 2.315331 1.767218 0.000000 16 C 2.920399 3.449901 2.971296 3.873793 3.454582 17 H 3.975733 4.308367 3.687694 4.947733 4.418791 18 C 2.529479 2.141610 2.194645 3.264772 3.302364 19 H 3.502591 2.499154 2.549801 4.169125 4.203991 20 C 2.540718 3.873413 3.456085 3.450055 2.970070 21 H 3.442644 4.947343 4.420460 4.308288 3.686290 22 C 1.530379 3.263937 3.303359 2.141818 2.194665 23 H 2.196964 4.168355 4.204699 2.499071 2.549580 16 17 18 19 20 16 C 0.000000 17 H 1.081966 0.000000 18 C 1.486595 2.229291 0.000000 19 H 2.189131 2.486554 1.098098 0.000000 20 C 1.345109 2.149649 2.397778 3.359262 0.000000 21 H 2.149672 2.565154 3.423350 4.308588 1.081946 22 C 2.397906 3.423479 2.631324 3.729120 1.486771 23 H 3.359306 4.308605 3.729233 4.826783 2.189105 21 22 23 21 H 0.000000 22 C 2.229416 0.000000 23 H 2.486398 1.098195 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9435728 1.1335623 1.0500073 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5568382001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.791950039302E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=6.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006204217 -0.000003337 -0.002912329 2 6 0.039513325 -0.012261575 0.032848347 3 6 0.039346899 0.012185909 0.032715858 4 1 0.000138244 0.000000866 -0.000171310 5 1 -0.000764292 0.002770731 -0.000072364 6 1 -0.000759813 -0.002771056 -0.000070967 7 1 0.000546009 -0.000000336 -0.000426067 8 8 0.005079748 -0.001831839 -0.002734093 9 8 0.005091804 0.001848351 -0.002726660 10 6 -0.000544445 0.000203679 -0.001649572 11 6 -0.000550065 -0.000205304 -0.001659810 12 1 0.000705804 0.000075836 0.001862455 13 1 0.001507784 -0.000560983 -0.002325750 14 1 0.000705660 -0.000073830 0.001853869 15 1 0.001500646 0.000559464 -0.002324328 16 6 -0.001042220 0.002008674 -0.002941472 17 1 0.002058121 -0.000974319 0.003665582 18 6 -0.048676584 0.013074180 -0.026178179 19 1 -0.001286768 0.000685812 -0.000716870 20 6 -0.001053929 -0.001999034 -0.002942076 21 1 0.002054471 0.000979798 0.003661705 22 6 -0.048498016 -0.013028714 -0.026046781 23 1 -0.001276599 -0.000682974 -0.000709188 ------------------------------------------------------------------- Cartesian Forces: Max 0.048676584 RMS 0.013308497 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 = 0.000005221 at pt 29 Maximum DWI gradient std dev = 0.001307710 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57698 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325740 -0.000208 0.370602 2 6 0 -0.458042 -0.768757 -0.861379 3 6 0 -0.457861 0.768789 -0.861125 4 1 0 -2.194876 -0.000670 1.461559 5 1 0 -0.462997 -1.307108 -1.815138 6 1 0 -0.463953 1.307005 -1.815080 7 1 0 -3.367408 0.000019 0.019575 8 8 0 -1.671857 1.160345 -0.185663 9 8 0 -1.672104 -1.160533 -0.186579 10 6 0 0.725932 -0.770332 1.457381 11 6 0 0.726242 0.771183 1.456861 12 1 0 -0.251618 -1.152308 1.819273 13 1 0 1.482463 -1.159471 2.158898 14 1 0 -0.250700 1.153803 1.819644 15 1 0 1.483855 1.160484 2.157114 16 6 0 2.056108 -0.672091 -0.705326 17 1 0 2.732321 -1.286937 -1.283360 18 6 0 0.928923 -1.311288 0.036256 19 1 0 0.935661 -2.410654 0.012369 20 6 0 2.055703 0.671765 -0.705993 21 1 0 2.731592 1.286489 -1.284503 22 6 0 0.927995 1.311091 0.035005 23 1 0 0.935016 2.410538 0.010723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365744 0.000000 3 C 2.365900 1.537547 0.000000 4 H 1.098778 3.000432 3.000692 0.000000 5 H 3.155196 1.095218 2.284627 3.929749 0.000000 6 H 3.154721 2.284375 1.095329 3.929692 2.614114 7 H 1.099223 3.135523 3.135619 1.858534 3.675643 8 O 1.443564 2.377262 1.443382 2.082030 3.194504 9 O 1.443623 1.443188 2.377327 2.082050 2.033625 10 C 3.329697 2.603545 3.024191 3.020516 3.522934 11 C 3.330104 3.024596 2.602914 3.021375 4.054573 12 H 2.779922 2.715809 3.304192 2.287024 3.643843 13 H 4.363979 3.611134 4.074750 3.918153 4.427141 14 H 2.781592 3.305618 2.716187 2.289291 4.394633 15 H 4.364842 4.074829 3.610187 3.919839 5.065376 16 C 4.561758 2.520842 2.901801 4.818408 2.825035 17 H 5.474965 3.259600 3.818579 5.785009 3.239329 18 C 3.524706 1.738896 2.656159 3.675232 2.316273 19 H 4.071279 2.324148 3.579630 4.208139 2.552222 20 C 4.561540 2.901407 2.520214 4.818493 3.389689 21 H 5.474630 3.817962 3.258814 5.785129 4.148943 22 C 3.524049 2.655253 1.737163 3.675336 3.494690 23 H 4.071086 3.578979 2.322835 4.208928 4.371397 6 7 8 9 10 6 H 0.000000 7 H 3.674809 0.000000 8 O 2.033603 2.064794 0.000000 9 O 3.193805 2.064808 2.320879 0.000000 10 C 4.054647 4.406377 3.489484 2.933503 0.000000 11 C 3.522679 4.406637 2.932611 3.490629 1.541515 12 H 4.393385 3.778216 3.374198 2.457905 1.110169 13 H 5.066019 5.426082 4.563798 3.930975 1.102676 14 H 3.644196 3.779594 2.457842 3.376607 2.187999 15 H 4.426483 5.426832 3.930283 4.565096 2.189092 16 C 3.391030 5.512869 4.186358 3.795687 2.540929 17 H 4.150594 6.368719 5.156637 4.540690 3.435715 18 C 3.496142 4.492022 3.594757 2.614905 1.534091 19 H 4.372582 4.932321 4.426104 2.898762 2.196065 20 C 2.825291 5.512515 3.795280 4.186126 2.920295 21 H 3.239358 6.368157 4.540234 5.156152 3.971286 22 C 2.315244 4.491061 2.613551 3.594237 2.529091 23 H 2.551168 4.931686 2.897816 4.425896 3.500639 11 12 13 14 15 11 C 0.000000 12 H 2.188006 0.000000 13 H 2.189099 1.767041 0.000000 14 H 1.110146 2.306111 2.910358 0.000000 15 H 1.102673 2.911187 2.319956 1.767092 0.000000 16 C 2.920040 3.453955 2.961483 3.876948 3.446645 17 H 3.971022 4.306779 3.664359 4.948157 4.402885 18 C 2.529009 2.144319 2.198878 3.263228 3.303883 19 H 3.500642 2.501593 2.544020 4.168818 4.201604 20 C 2.540726 3.876589 3.448135 3.454084 2.960277 21 H 3.435411 4.947798 4.404550 4.306669 3.662984 22 C 1.534235 3.262427 3.304850 2.144527 2.198865 23 H 2.195993 4.168072 4.202300 2.501499 2.543787 16 17 18 19 20 16 C 0.000000 17 H 1.081398 0.000000 18 C 1.493003 2.234775 0.000000 19 H 2.189311 2.483876 1.099646 0.000000 20 C 1.343857 2.151204 2.398555 3.357357 0.000000 21 H 2.151224 2.573426 3.426728 4.310001 1.081381 22 C 2.398695 3.426868 2.622379 3.721821 1.493165 23 H 3.357407 4.310021 3.721919 4.821192 2.189282 21 22 23 21 H 0.000000 22 C 2.234876 0.000000 23 H 2.483704 1.099738 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9501905 1.1384666 1.0533694 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9375035190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000267 0.000000 0.000200 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.873804916491E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.30D-09 Max=5.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006362891 -0.000004644 -0.002859905 2 6 0.035520136 -0.010105714 0.030396883 3 6 0.035332256 0.010017221 0.030249767 4 1 0.000161978 0.000001098 -0.000173461 5 1 -0.000355051 0.002571405 0.000142511 6 1 -0.000352934 -0.002573518 0.000140824 7 1 0.000566375 -0.000000787 -0.000433551 8 8 0.005674066 -0.001706172 -0.002608697 9 8 0.005689594 0.001719080 -0.002598266 10 6 -0.000694856 0.000214725 -0.002252612 11 6 -0.000697226 -0.000215880 -0.002257374 12 1 0.000767508 0.000016064 0.001846464 13 1 0.001560321 -0.000517224 -0.002438178 14 1 0.000766917 -0.000014028 0.001836841 15 1 0.001552285 0.000514918 -0.002434375 16 6 -0.001990709 0.001444650 -0.002100166 17 1 0.001871358 -0.000919185 0.003648718 18 6 -0.044519373 0.011854390 -0.024149668 19 1 -0.001398570 0.000640902 -0.000754654 20 6 -0.001994226 -0.001433216 -0.002100202 21 1 0.001868694 0.000924053 0.003644218 22 6 -0.044303716 -0.011791101 -0.023998394 23 1 -0.001387718 -0.000637037 -0.000746720 ------------------------------------------------------------------- Cartesian Forces: Max 0.044519373 RMS 0.012146579 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351217 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83468 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323209 -0.000210 0.369491 2 6 0 -0.444900 -0.772321 -0.849944 3 6 0 -0.444797 0.772316 -0.849750 4 1 0 -2.194052 -0.000665 1.460746 5 1 0 -0.463868 -1.295660 -1.814346 6 1 0 -0.464819 1.295541 -1.814301 7 1 0 -3.364707 0.000014 0.017528 8 8 0 -1.670101 1.159866 -0.186410 9 8 0 -1.670344 -1.160051 -0.187322 10 6 0 0.725645 -0.770246 1.456380 11 6 0 0.725954 0.771097 1.455859 12 1 0 -0.247928 -1.152393 1.827874 13 1 0 1.489941 -1.161778 2.147345 14 1 0 -0.247014 1.153898 1.828196 15 1 0 1.491293 1.162778 2.145585 16 6 0 2.055142 -0.671594 -0.705978 17 1 0 2.740795 -1.291211 -1.266456 18 6 0 0.912260 -1.306900 0.027207 19 1 0 0.928908 -2.407843 0.008775 20 6 0 2.054738 0.671273 -0.706646 21 1 0 2.740057 1.290784 -1.267622 22 6 0 0.911424 1.306730 0.026019 23 1 0 0.928317 2.407748 0.007167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.368801 0.000000 3 C 2.368919 1.544637 0.000000 4 H 1.098872 2.999045 2.999298 0.000000 5 H 3.147139 1.097412 2.281958 3.923873 0.000000 6 H 3.146670 2.281762 1.097508 3.923816 2.591201 7 H 1.099362 3.142337 3.142372 1.858310 3.667342 8 O 1.442689 2.382171 1.446232 2.081941 3.183517 9 O 1.442742 1.446068 2.382188 2.081965 2.030069 10 C 3.327130 2.586370 3.011257 3.019421 3.519751 11 C 3.327538 3.011606 2.585826 3.020277 4.047394 12 H 2.785892 2.711819 3.303473 2.290995 3.651427 13 H 4.364644 3.588737 4.057895 3.923188 4.419309 14 H 2.787538 3.304832 2.712217 2.293248 4.394937 15 H 4.365487 4.057912 3.587887 3.924840 5.054465 16 C 4.558218 2.506209 2.890544 4.816689 2.821940 17 H 5.476052 3.254441 3.818348 5.784103 3.251164 18 C 3.506117 1.702073 2.633210 3.662030 2.298950 19 H 4.062398 2.302103 3.568969 4.201858 2.549616 20 C 4.558002 2.890102 2.505666 4.816773 3.382189 21 H 5.475716 3.817697 3.253723 5.784225 4.153761 22 C 3.505555 2.632372 1.700560 3.662199 3.471427 23 H 4.062260 3.568362 2.300953 4.202681 4.355608 6 7 8 9 10 6 H 0.000000 7 H 3.666516 0.000000 8 O 2.030059 2.063622 0.000000 9 O 3.182810 2.063633 2.319917 0.000000 10 C 4.047473 4.403928 3.487648 2.931632 0.000000 11 C 3.519507 4.404189 2.930746 3.488785 1.541343 12 H 4.393730 3.784139 3.380304 2.466645 1.109905 13 H 5.055111 5.427107 4.563147 3.929132 1.102215 14 H 3.651751 3.785496 2.466546 3.382683 2.187840 15 H 4.418676 5.427834 3.928438 4.564421 2.190389 16 C 3.383520 5.509019 4.183496 3.792999 2.540293 17 H 4.155404 6.371266 5.160453 4.543113 3.427254 18 C 3.472779 4.472199 3.577591 2.595656 1.537973 19 H 4.356734 4.922701 4.418313 2.889905 2.195131 20 C 2.822194 5.508666 3.792597 4.183262 2.919443 21 H 3.251170 6.370702 4.542648 5.159968 3.965588 22 C 2.298031 4.471339 2.594410 3.577156 2.528691 23 H 2.548642 4.922128 2.889024 4.418150 3.498706 11 12 13 14 15 11 C 0.000000 12 H 2.187843 0.000000 13 H 2.190396 1.767015 0.000000 14 H 1.109882 2.306291 2.912254 0.000000 15 H 1.102215 2.913048 2.324557 1.767067 0.000000 16 C 2.919185 3.457702 2.949777 3.879998 3.437188 17 H 3.965312 4.304255 3.638053 4.947972 4.384671 18 C 2.528602 2.147629 2.202218 3.262362 3.304862 19 H 3.498700 2.504040 2.537897 4.168823 4.198996 20 C 2.540090 3.879667 3.438653 3.457805 2.948604 21 H 3.426957 4.947652 4.386325 4.304116 3.636726 22 C 1.538098 3.261605 3.305789 2.147831 2.202165 23 H 2.195060 4.168109 4.199679 2.503935 2.537661 16 17 18 19 20 16 C 0.000000 17 H 1.080824 0.000000 18 C 1.499117 2.239944 0.000000 19 H 2.189482 2.481131 1.101223 0.000000 20 C 1.342868 2.152999 2.399367 3.355633 0.000000 21 H 2.153017 2.581995 3.430070 4.311529 1.080810 22 C 2.399517 3.430217 2.613631 3.714654 1.499257 23 H 3.355691 4.311553 3.714736 4.815591 2.189452 21 22 23 21 H 0.000000 22 C 2.240013 0.000000 23 H 2.480947 1.101309 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572035 1.1436875 1.0568999 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3508891378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000317 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.947553986618E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006392595 -0.000006198 -0.002742166 2 6 0.030405724 -0.007827486 0.026947047 3 6 0.030207712 0.007730858 0.026792518 4 1 0.000186059 0.000001310 -0.000172073 5 1 -0.000031031 0.002326047 0.000266798 6 1 -0.000031220 -0.002330273 0.000262417 7 1 0.000575949 -0.000001286 -0.000432016 8 8 0.006110932 -0.001516419 -0.002415367 9 8 0.006130172 0.001524597 -0.002401436 10 6 -0.000732131 0.000202696 -0.002742586 11 6 -0.000730636 -0.000202993 -0.002740772 12 1 0.000816997 -0.000044190 0.001780425 13 1 0.001571729 -0.000446680 -0.002474851 14 1 0.000815824 0.000046134 0.001769968 15 1 0.001562889 0.000443577 -0.002468265 16 6 -0.002804084 0.000999856 -0.001244142 17 1 0.001649414 -0.000837935 0.003554197 18 6 -0.039150986 0.010110753 -0.021246761 19 1 -0.001449848 0.000555089 -0.000761730 20 6 -0.002797149 -0.000986524 -0.001242958 21 1 0.001648210 0.000841915 0.003549201 22 6 -0.038908704 -0.010032522 -0.021083737 23 1 -0.001438417 -0.000550326 -0.000753715 ------------------------------------------------------------------- Cartesian Forces: Max 0.039150986 RMS 0.010631343 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 = 0.000006013 at pt 19 Maximum DWI gradient std dev = 0.001563494 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09238 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320291 -0.000213 0.368272 2 6 0 -0.432242 -0.775391 -0.838492 3 6 0 -0.432229 0.775341 -0.838369 4 1 0 -2.192961 -0.000657 1.459822 5 1 0 -0.463368 -1.283829 -1.812979 6 1 0 -0.464326 1.283681 -1.812963 7 1 0 -3.361557 0.000005 0.015189 8 8 0 -1.667947 1.159389 -0.187197 9 8 0 -1.668182 -1.159572 -0.188104 10 6 0 0.725327 -0.770158 1.455023 11 6 0 0.725638 0.771009 1.454505 12 1 0 -0.243431 -1.152823 1.837363 13 1 0 1.498590 -1.164000 2.133999 14 1 0 -0.242524 1.154337 1.837627 15 1 0 1.499890 1.164981 2.132282 16 6 0 2.053680 -0.671201 -0.706332 17 1 0 2.749367 -1.295676 -1.247615 18 6 0 0.895654 -1.302725 0.018226 19 1 0 0.920972 -2.405152 0.004659 20 6 0 2.053282 0.670886 -0.706998 21 1 0 2.748627 1.295267 -1.248809 22 6 0 0.894932 1.302594 0.017114 23 1 0 0.920444 2.405085 0.003095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371057 0.000000 3 C 2.371128 1.550733 0.000000 4 H 1.098952 2.997097 2.997338 0.000000 5 H 3.139059 1.099592 2.278380 3.917812 0.000000 6 H 3.138595 2.278245 1.099669 3.917758 2.567510 7 H 1.099501 3.148158 3.148122 1.858112 3.659225 8 O 1.441796 2.386321 1.448626 2.081830 3.172301 9 O 1.441844 1.448499 2.386277 2.081859 2.026632 10 C 3.324098 2.569086 2.998025 3.018038 3.515209 11 C 3.324510 2.998312 2.568647 3.018893 4.038879 12 H 2.792863 2.708931 3.303484 2.295798 3.659308 13 H 4.365322 3.565786 4.040306 3.928794 4.409339 14 H 2.794477 3.304763 2.709351 2.298032 4.395492 15 H 4.366142 4.040257 3.565062 3.930402 5.041442 16 C 4.553748 2.491611 2.879177 4.814126 2.817004 17 H 5.476381 3.249725 3.818265 5.782205 3.262122 18 C 3.487316 1.665939 2.610629 3.648715 2.280484 19 H 4.052373 2.279958 3.557722 4.194719 2.545107 20 C 4.553539 2.878686 2.491171 4.814214 3.373074 21 H 5.476052 3.817579 3.249096 5.782334 4.157756 22 C 3.486872 2.609881 1.664693 3.648966 3.447290 23 H 4.052305 3.557170 2.279002 4.195585 4.338335 6 7 8 9 10 6 H 0.000000 7 H 3.658403 0.000000 8 O 2.026640 2.062388 0.000000 9 O 3.171581 2.062393 2.318961 0.000000 10 C 4.038968 4.401010 3.485369 2.929231 0.000000 11 C 3.514996 4.401277 2.928357 3.486500 1.541166 12 H 4.394340 3.791047 3.387390 2.476384 1.109553 13 H 5.042091 5.428194 4.562131 3.926910 1.101842 14 H 3.659608 3.792377 2.476240 3.389729 2.187876 15 H 4.408763 5.428896 3.926220 4.563378 2.191663 16 C 3.374396 5.504171 4.179840 3.789370 2.538852 17 H 4.159389 6.373135 5.163767 4.544869 3.417186 18 C 3.448520 4.452073 3.560372 2.576106 1.541761 19 H 4.339388 4.911715 4.409678 2.879643 2.194320 20 C 2.817272 5.503827 3.788980 4.179608 2.917946 21 H 3.262126 6.372577 4.544404 5.163287 3.958589 22 C 2.279720 4.451341 2.574995 3.560047 2.528369 23 H 2.544249 4.911220 2.878843 4.409572 3.496903 11 12 13 14 15 11 C 0.000000 12 H 2.187876 0.000000 13 H 2.191672 1.767132 0.000000 14 H 1.109532 2.307160 2.914447 0.000000 15 H 1.101845 2.915195 2.328982 1.767185 0.000000 16 C 2.917684 3.461078 2.935720 3.882894 3.425781 17 H 3.958297 4.300505 3.607921 4.946988 4.363453 18 C 2.528275 2.151569 2.204376 3.262334 3.305134 19 H 3.496885 2.506585 2.531440 4.169347 4.196162 20 C 2.538653 3.882600 3.427208 3.461151 2.934601 21 H 3.416905 4.946718 4.365086 4.300341 3.606673 22 C 1.541862 3.261634 3.306009 2.151756 2.204279 23 H 2.194253 4.168675 4.196829 2.506466 2.531215 16 17 18 19 20 16 C 0.000000 17 H 1.080249 0.000000 18 C 1.504935 2.244695 0.000000 19 H 2.189776 2.478338 1.102801 0.000000 20 C 1.342088 2.155033 2.400249 3.354190 0.000000 21 H 2.155047 2.590943 3.433431 4.313305 1.080238 22 C 2.400404 3.433581 2.605320 3.707859 1.505047 23 H 3.354258 4.313336 3.707924 4.810237 2.189749 21 22 23 21 H 0.000000 22 C 2.244727 0.000000 23 H 2.478147 1.102875 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646091 1.1492923 1.0606306 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.7997865391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000377 0.000000 0.000240 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101098097751 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.51D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006247125 -0.000007982 -0.002543245 2 6 0.024155911 -0.005442963 0.022405435 3 6 0.023966289 0.005346209 0.022255884 4 1 0.000209837 0.000001473 -0.000165847 5 1 0.000192504 0.002030280 0.000298503 6 1 0.000190503 -0.002036621 0.000292240 7 1 0.000569901 -0.000001801 -0.000417585 8 8 0.006311306 -0.001246226 -0.002138166 9 8 0.006333853 0.001248505 -0.002120207 10 6 -0.000622603 0.000161219 -0.003069757 11 6 -0.000617022 -0.000160218 -0.003060887 12 1 0.000849829 -0.000100560 0.001657198 13 1 0.001531558 -0.000346179 -0.002413439 14 1 0.000847949 0.000102280 0.001646285 15 1 0.001522160 0.000342392 -0.002403898 16 6 -0.003437001 0.000639526 -0.000359696 17 1 0.001391486 -0.000723074 0.003360492 18 6 -0.032511194 0.007829011 -0.017464382 19 1 -0.001428663 0.000427450 -0.000731122 20 6 -0.003417862 -0.000624276 -0.000356573 21 1 0.001392225 0.000725888 0.003355268 22 6 -0.032261132 -0.007742181 -0.017303169 23 1 -0.001416960 -0.000422153 -0.000723330 ------------------------------------------------------------------- Cartesian Forces: Max 0.032511194 RMS 0.008751036 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058088 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.35005 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316807 -0.000218 0.366899 2 6 0 -0.420362 -0.777840 -0.827165 3 6 0 -0.420450 0.777736 -0.827124 4 1 0 -2.191440 -0.000647 1.458737 5 1 0 -0.461600 -1.271321 -1.811363 6 1 0 -0.462575 1.271123 -1.811393 7 1 0 -3.357749 -0.000009 0.012437 8 8 0 -1.665248 1.158934 -0.188034 9 8 0 -1.665473 -1.159118 -0.188932 10 6 0 0.725048 -0.770080 1.453203 11 6 0 0.725364 0.770932 1.452692 12 1 0 -0.237721 -1.153730 1.848134 13 1 0 1.508927 -1.165984 2.118270 14 1 0 -0.236828 1.155254 1.848322 15 1 0 1.510161 1.166937 2.116626 16 6 0 2.051554 -0.670898 -0.706242 17 1 0 2.758233 -1.300366 -1.225956 18 6 0 0.879131 -1.298981 0.009443 19 1 0 0.911522 -2.402796 -0.000103 20 6 0 2.051171 0.670593 -0.706907 21 1 0 2.757504 1.299971 -1.227184 22 6 0 0.878550 1.298901 0.008420 23 1 0 0.911074 2.402767 -0.001616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.372127 0.000000 3 C 2.372145 1.555576 0.000000 4 H 1.099012 2.994344 2.994569 0.000000 5 H 3.130866 1.101758 2.273556 3.911587 0.000000 6 H 3.130405 2.273485 1.101812 3.911536 2.542445 7 H 1.099638 3.152490 3.152376 1.857972 3.651049 8 O 1.440873 2.389419 1.450265 2.081672 3.160713 9 O 1.440914 1.450178 2.389305 2.081708 2.023409 10 C 3.320486 2.551882 2.984592 3.016283 3.509525 11 C 3.320907 2.984816 2.551567 3.017137 4.029111 12 H 2.801293 2.707744 3.304687 2.301792 3.668224 13 H 4.366068 3.542372 4.021927 3.935189 4.397282 14 H 2.802863 3.305869 2.708182 2.303994 4.396827 15 H 4.366861 4.021813 3.541807 3.936740 5.026136 16 C 4.547969 2.477181 2.867745 4.810340 2.810293 17 H 5.475728 3.245848 3.818586 5.778936 3.272746 18 C 3.468224 1.631007 2.588728 3.635180 2.261340 19 H 4.040938 2.257970 3.545970 4.186515 2.538969 20 C 4.547777 2.867210 2.476862 4.810439 3.362272 21 H 5.475420 3.817872 3.245331 5.779085 4.161183 22 C 3.467928 2.588093 1.630076 3.635531 3.422522 23 H 4.040959 3.545491 2.257242 4.187436 4.319530 6 7 8 9 10 6 H 0.000000 7 H 3.650227 0.000000 8 O 2.023438 2.061043 0.000000 9 O 3.159971 2.061039 2.318053 0.000000 10 C 4.029211 4.397505 3.482567 2.926183 0.000000 11 C 3.509364 4.397782 2.925329 3.483694 1.541013 12 H 4.395749 3.799398 3.395913 2.487598 1.109091 13 H 5.026785 5.429417 4.560666 3.924289 1.101599 14 H 3.668501 3.800691 2.487397 3.398198 2.188204 15 H 4.396803 5.430094 3.923613 4.561883 2.192845 16 C 3.363577 5.497922 4.175098 3.784476 2.536268 17 H 4.162799 6.374149 5.166490 4.545827 3.404839 18 C 3.423603 4.431534 3.543192 2.556154 1.545290 19 H 4.320486 4.899002 4.400112 2.867629 2.193771 20 C 2.810596 5.497597 3.784108 4.174875 2.915512 21 H 3.272773 6.373612 4.545378 5.166025 3.949742 22 C 2.260776 4.430961 2.555209 3.543002 2.528170 23 H 2.538271 4.898609 2.866933 4.400080 3.495434 11 12 13 14 15 11 C 0.000000 12 H 2.188203 0.000000 13 H 2.192855 1.767457 0.000000 14 H 1.109072 2.308984 2.916964 0.000000 15 H 1.101606 2.917649 2.332922 1.767511 0.000000 16 C 2.915245 3.463921 2.918463 3.885528 3.411646 17 H 3.949429 4.295029 3.572488 4.944860 4.337986 18 C 2.528073 2.156210 2.204877 3.263451 3.304417 19 H 3.495400 2.509364 2.524699 4.170744 4.193078 20 C 2.536079 3.885281 3.413014 3.463962 2.917428 21 H 3.404587 4.944654 4.339579 4.294847 3.571362 22 C 1.545360 3.262822 3.305224 2.156373 2.204740 23 H 2.193714 4.170128 4.193725 2.509230 2.524505 16 17 18 19 20 16 C 0.000000 17 H 1.079688 0.000000 18 C 1.510387 2.248829 0.000000 19 H 2.190383 2.475562 1.104332 0.000000 20 C 1.341491 2.157319 2.401261 3.353221 0.000000 21 H 2.157330 2.600338 3.436871 4.315538 1.079682 22 C 2.401414 3.437016 2.597883 3.701854 1.510464 23 H 3.353298 4.315576 3.701902 4.805563 2.190362 21 22 23 21 H 0.000000 22 C 2.248819 0.000000 23 H 2.475375 1.104390 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9723990 1.1554000 1.0646141 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2887275621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000457 0.000000 0.000263 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106186758690 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005843813 -0.000009780 -0.002231961 2 6 0.016877908 -0.003036173 0.016710599 3 6 0.016723383 0.002951458 0.016584489 4 1 0.000231713 0.000001524 -0.000152285 5 1 0.000301292 0.001669892 0.000240063 6 1 0.000298498 -0.001677792 0.000233270 7 1 0.000539637 -0.000002254 -0.000382918 8 8 0.006149220 -0.000870376 -0.001750299 9 8 0.006173599 0.000865568 -0.001727829 10 6 -0.000317387 0.000081032 -0.003162873 11 6 -0.000308376 -0.000078331 -0.003147628 12 1 0.000858594 -0.000146220 0.001463428 13 1 0.001421243 -0.000211730 -0.002219385 14 1 0.000855920 0.000147575 0.001452710 15 1 0.001411802 0.000207622 -0.002207214 16 6 -0.003810638 0.000336472 0.000570570 17 1 0.001092976 -0.000561384 0.003031430 18 6 -0.024632093 0.005048979 -0.012873316 19 1 -0.001318244 0.000261124 -0.000653538 20 6 -0.003778725 -0.000319591 0.000576323 21 1 0.001096048 0.000562825 0.003026500 22 6 -0.024403255 -0.004964478 -0.012733634 23 1 -0.001306929 -0.000255963 -0.000646502 ------------------------------------------------------------------- Cartesian Forces: Max 0.024632093 RMS 0.006528978 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 = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003133599 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 3.60762 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312420 -0.000227 0.365299 2 6 0 -0.409909 -0.779405 -0.816396 3 6 0 -0.410100 0.779243 -0.816440 4 1 0 -2.189126 -0.000633 1.457406 5 1 0 -0.458714 -1.257749 -1.810065 6 1 0 -0.459715 1.257474 -1.810154 7 1 0 -3.352903 -0.000032 0.009082 8 8 0 -1.661740 1.158571 -0.188921 9 8 0 -1.661951 -1.158761 -0.189804 10 6 0 0.725013 -0.770051 1.450708 11 6 0 0.725337 0.770907 1.450211 12 1 0 -0.229952 -1.155374 1.860930 13 1 0 1.521984 -1.167340 2.099154 14 1 0 -0.229083 1.156908 1.861019 15 1 0 1.523126 1.168253 2.097629 16 6 0 2.048421 -0.670692 -0.705325 17 1 0 2.767725 -1.305220 -1.199908 18 6 0 0.862803 -1.296135 0.001111 19 1 0 0.899922 -2.401217 -0.005726 20 6 0 2.048068 0.670401 -0.705983 21 1 0 2.767035 1.304830 -1.201177 22 6 0 0.862388 1.296118 0.000186 23 1 0 0.899576 2.401233 -0.007178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371301 0.000000 3 C 2.371266 1.558648 0.000000 4 H 1.099045 2.990364 2.990572 0.000000 5 H 3.122466 1.103890 2.266934 3.905257 0.000000 6 H 3.122007 2.266917 1.103918 3.905208 2.515224 7 H 1.099771 3.154370 3.154179 1.857961 3.642455 8 O 1.439916 2.390932 1.450612 2.081414 3.148648 9 O 1.439948 1.450564 2.390745 2.081460 2.020599 10 C 3.316134 2.535330 2.971322 3.014011 3.503098 11 C 3.316572 2.971491 2.535151 3.014867 4.018310 12 H 2.812108 2.709578 3.308097 2.309681 3.679540 13 H 4.367043 3.518969 4.002852 3.942764 4.383302 14 H 2.813615 3.309163 2.710016 2.311833 4.400018 15 H 4.367806 4.002691 3.518592 3.944236 5.008318 16 C 4.540120 2.463238 2.856393 4.804497 2.801930 17 H 5.473642 3.243597 3.819765 5.773530 3.283970 18 C 3.448776 1.598476 2.568242 3.621243 2.242374 19 H 4.027599 2.236766 3.533941 4.176815 2.531610 20 C 4.539961 2.855833 2.463054 4.804618 3.349734 21 H 5.473380 3.819041 3.243216 5.773720 4.164495 22 C 3.448655 2.567750 1.597893 3.621712 3.397728 23 H 4.027737 3.533560 2.236294 4.177804 4.299245 6 7 8 9 10 6 H 0.000000 7 H 3.641632 0.000000 8 O 2.020654 2.059514 0.000000 9 O 3.147872 2.059497 2.317332 0.000000 10 C 4.018415 4.393247 3.479161 2.922323 0.000000 11 C 3.503010 4.393545 2.921502 3.480289 1.540958 12 H 4.399033 3.810116 3.406795 2.501229 1.108474 13 H 5.008947 5.430980 4.558646 3.921332 1.101582 14 H 3.679786 3.811356 2.500953 3.409004 2.189024 15 H 4.382966 5.431628 3.920686 4.559831 2.193744 16 C 3.351003 5.489487 4.168714 3.777675 2.531749 17 H 4.166074 6.373952 5.168416 4.545744 3.388929 18 C 3.398626 4.410457 3.526332 2.535686 1.548250 19 H 4.300070 4.883895 4.389507 2.853205 2.193739 20 C 2.802289 5.489197 3.777346 4.168515 2.911476 21 H 3.284054 6.373464 4.545339 5.167986 3.937954 22 C 2.242048 4.410075 2.534937 3.526303 2.528229 23 H 2.531122 4.883638 2.852644 4.389571 3.494703 11 12 13 14 15 11 C 0.000000 12 H 2.189023 0.000000 13 H 2.193759 1.768099 0.000000 14 H 1.108457 2.312281 2.919773 0.000000 15 H 1.101591 2.920368 2.335594 1.768149 0.000000 16 C 2.911201 3.465770 2.896359 3.887579 3.393258 17 H 3.937611 4.286870 3.529121 4.940871 4.305908 18 C 2.528132 2.161678 2.202928 3.266327 3.302215 19 H 3.494653 2.512597 2.517922 4.173684 4.189702 20 C 2.531579 3.887399 3.394533 3.465777 2.895455 21 H 3.388726 4.940753 4.307432 4.286684 3.528184 22 C 1.548290 3.265790 3.302933 2.161803 2.202769 23 H 2.193697 4.173142 4.190316 2.512445 2.517790 16 17 18 19 20 16 C 0.000000 17 H 1.079183 0.000000 18 C 1.515229 2.251945 0.000000 19 H 2.191622 2.473049 1.105726 0.000000 20 C 1.341093 2.159848 2.402520 3.353123 0.000000 21 H 2.159853 2.610050 3.440439 4.318565 1.079181 22 C 2.402657 3.440566 2.592254 3.697531 1.515267 23 H 3.353205 4.318609 3.697561 4.802451 2.191608 21 22 23 21 H 0.000000 22 C 2.251895 0.000000 23 H 2.472881 1.105765 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9804769 1.1622136 1.0689222 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8220325368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000578 -0.000001 0.000296 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.109837977594 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.04D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.98D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005031949 -0.000010925 -0.001750164 2 6 0.009059854 -0.000874193 0.009972520 3 6 0.008971102 0.000816969 0.009892178 4 1 0.000246789 0.000001353 -0.000126447 5 1 0.000280969 0.001217811 0.000105265 6 1 0.000279000 -0.001225671 0.000099922 7 1 0.000469062 -0.000002465 -0.000313316 8 8 0.005404348 -0.000359699 -0.001210385 9 8 0.005427245 0.000346835 -0.001183216 10 6 0.000247734 -0.000046216 -0.002903907 11 6 0.000257656 0.000050724 -0.002885204 12 1 0.000829153 -0.000167141 0.001174855 13 1 0.001205693 -0.000043756 -0.001840320 14 1 0.000825647 0.000168010 0.001165462 15 1 0.001197268 0.000040188 -0.001826896 16 6 -0.003769214 0.000073782 0.001549138 17 1 0.000743583 -0.000332939 0.002506722 18 6 -0.015861092 0.001985369 -0.007777069 19 1 -0.001094126 0.000072032 -0.000516680 20 6 -0.003726783 -0.000056463 0.001558006 21 1 0.000749001 0.000333025 0.002503047 22 6 -0.015690425 -0.001918641 -0.007682270 23 1 -0.001084414 -0.000067991 -0.000511239 ------------------------------------------------------------------- Cartesian Forces: Max 0.015861092 RMS 0.004100726 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 = 0.000006126 at pt 28 Maximum DWI gradient std dev = 0.005671490 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25722 NET REACTION COORDINATE UP TO THIS POINT = 3.86484 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306546 -0.000241 0.363438 2 6 0 -0.402512 -0.779666 -0.807801 3 6 0 -0.402772 0.779450 -0.807916 4 1 0 -2.185108 -0.000615 1.455745 5 1 0 -0.455342 -1.243206 -1.810411 6 1 0 -0.456355 1.242830 -1.810564 7 1 0 -3.346406 -0.000069 0.005047 8 8 0 -1.657042 1.158556 -0.189765 9 8 0 -1.657233 -1.158764 -0.190618 10 6 0 0.725952 -0.770184 1.447173 11 6 0 0.726286 0.771048 1.446701 12 1 0 -0.218257 -1.158220 1.877003 13 1 0 1.539752 -1.166970 2.075384 14 1 0 -0.217436 1.159759 1.876958 15 1 0 1.540761 1.167834 2.074046 16 6 0 2.043602 -0.670636 -0.702390 17 1 0 2.778243 -1.309566 -1.167099 18 6 0 0.847143 -1.295334 -0.006159 19 1 0 0.885128 -2.401447 -0.012420 20 6 0 2.043310 0.670366 -0.703034 21 1 0 2.777648 1.309167 -1.168403 22 6 0 0.846906 1.295388 -0.006992 23 1 0 0.884912 2.401516 -0.013805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.367414 0.000000 3 C 2.367349 1.559116 0.000000 4 H 1.099037 2.984662 2.984859 0.000000 5 H 3.114087 1.105842 2.258074 3.899217 0.000000 6 H 3.113634 2.258080 1.105846 3.899169 2.486036 7 H 1.099887 3.151984 3.151752 1.858262 3.633115 8 O 1.438993 2.390088 1.448801 2.080922 3.136724 9 O 1.439014 1.448777 2.389854 2.080978 2.018762 10 C 3.311093 2.521592 2.959866 3.011076 3.497292 11 C 3.311558 2.960013 2.521535 3.011936 4.007773 12 H 2.827145 2.717614 3.316233 2.320778 3.696005 13 H 4.368755 3.497878 3.984391 3.952077 4.368709 14 H 2.828556 3.317161 2.718002 2.322847 4.407668 15 H 4.369480 3.984233 3.497695 3.953437 4.988642 16 C 4.528709 2.450811 2.845809 4.794628 2.792896 17 H 5.469183 3.244548 3.822546 5.764331 3.297625 18 C 3.429230 1.571681 2.551437 3.606661 2.225873 19 H 4.011713 2.218292 3.522727 4.164835 2.524114 20 C 4.528612 2.845280 2.450759 4.794795 3.336361 21 H 5.469015 3.821869 3.244322 5.764601 4.168814 22 C 3.429305 2.551116 1.571422 3.607261 3.375297 23 H 4.012002 3.522472 2.218071 4.165913 4.278793 6 7 8 9 10 6 H 0.000000 7 H 3.632305 0.000000 8 O 2.018847 2.057745 0.000000 9 O 3.135919 2.057708 2.317320 0.000000 10 C 4.007858 4.388269 3.475380 2.917691 0.000000 11 C 3.497283 4.388600 2.916922 3.476514 1.541233 12 H 4.406799 3.825029 3.421854 2.519069 1.107635 13 H 4.989205 5.433460 4.556146 3.918615 1.101979 14 H 3.696188 3.826187 2.518693 3.423950 2.190749 15 H 4.368557 5.434074 3.918019 4.557294 2.193809 16 C 3.337541 5.477437 4.159747 3.767805 2.523238 17 H 4.170299 6.371816 5.169001 4.544195 3.367083 18 C 3.375983 4.389042 3.510874 2.514870 1.550046 19 H 4.279445 4.865470 4.378094 2.835421 2.194713 20 C 2.793324 5.477217 3.767543 4.159604 2.904136 21 H 3.297810 6.371431 4.543886 5.168648 3.921020 22 C 2.225786 4.388875 2.514336 3.511024 2.528995 23 H 2.523865 4.865390 2.835039 4.378282 3.495627 11 12 13 14 15 11 C 0.000000 12 H 2.190752 0.000000 13 H 2.193828 1.769188 0.000000 14 H 1.107623 2.317979 2.922456 0.000000 15 H 1.101985 2.922926 2.334804 1.769228 0.000000 16 C 2.903853 3.465113 2.866399 3.887888 3.367702 17 H 3.920642 4.274164 3.473888 4.933351 4.263085 18 C 2.528902 2.167988 2.197500 3.272147 3.297811 19 H 3.495567 2.516544 2.512249 4.179425 4.186044 20 C 2.523103 3.887802 3.368825 3.465089 2.865694 21 H 3.366961 4.933350 4.264481 4.274000 3.473232 22 C 1.550066 3.271727 3.298414 2.168061 2.197368 23 H 2.194690 4.178978 4.186600 2.516370 2.512216 16 17 18 19 20 16 C 0.000000 17 H 1.078835 0.000000 18 C 1.518717 2.253250 0.000000 19 H 2.194044 2.471715 1.106782 0.000000 20 C 1.341002 2.162317 2.404253 3.354754 0.000000 21 H 2.162316 2.618733 3.443994 4.322799 1.078836 22 C 2.404352 3.444082 2.590723 3.697037 1.518720 23 H 3.354821 4.322837 3.697051 4.802963 2.194037 21 22 23 21 H 0.000000 22 C 2.253183 0.000000 23 H 2.471593 1.106802 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9881816 1.1699341 1.0735214 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3823539962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000776 -0.000001 0.000347 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112019969193 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.12D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003581039 -0.000009798 -0.001013482 2 6 0.002300220 0.000371235 0.003058954 3 6 0.002288800 -0.000390506 0.003036496 4 1 0.000239203 0.000000863 -0.000079568 5 1 0.000131557 0.000651439 -0.000054806 6 1 0.000132148 -0.000656108 -0.000056632 7 1 0.000331187 -0.000002032 -0.000181955 8 8 0.003732912 0.000242290 -0.000500611 9 8 0.003748445 -0.000262533 -0.000469904 10 6 0.001062632 -0.000196786 -0.002111656 11 6 0.001067789 0.000202391 -0.002096377 12 1 0.000731672 -0.000130778 0.000760223 13 1 0.000828375 0.000121051 -0.001230481 14 1 0.000727424 0.000131182 0.000753978 15 1 0.000822920 -0.000122474 -0.001219101 16 6 -0.002998789 -0.000132472 0.002436613 17 1 0.000338296 -0.000035075 0.001713822 18 6 -0.007538703 -0.000590592 -0.003159139 19 1 -0.000735378 -0.000082608 -0.000314723 20 6 -0.002954892 0.000146767 0.002448566 21 1 0.000344862 0.000034289 0.001712987 22 6 -0.007452719 0.000625594 -0.003121349 23 1 -0.000728998 0.000084660 -0.000311856 ------------------------------------------------------------------- Cartesian Forces: Max 0.007538703 RMS 0.001943777 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 = 0.000004010 at pt 33 Maximum DWI gradient std dev = 0.012334554 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25549 NET REACTION COORDINATE UP TO THIS POINT = 4.12032 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299279 -0.000262 0.361988 2 6 0 -0.401012 -0.778926 -0.806296 3 6 0 -0.401254 0.778692 -0.806424 4 1 0 -2.177794 -0.000595 1.454259 5 1 0 -0.454381 -1.232021 -1.814882 6 1 0 -0.455333 1.231591 -1.815052 7 1 0 -3.338772 -0.000116 0.002353 8 8 0 -1.651787 1.159500 -0.190099 9 8 0 -1.651956 -1.159752 -0.190887 10 6 0 0.729994 -0.770675 1.442713 11 6 0 0.730328 0.771559 1.442273 12 1 0 -0.200723 -1.161922 1.895780 13 1 0 1.562989 -1.163433 2.049364 14 1 0 -0.199990 1.163457 1.895580 15 1 0 1.563827 1.164276 2.048256 16 6 0 2.037089 -0.670805 -0.694620 17 1 0 2.788629 -1.310779 -1.129538 18 6 0 0.833776 -1.298197 -0.011329 19 1 0 0.867683 -2.404823 -0.019312 20 6 0 2.036902 0.670564 -0.695226 21 1 0 2.788225 1.310352 -1.130800 22 6 0 0.833693 1.298310 -0.012100 23 1 0 0.867613 2.404937 -0.020643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361064 0.000000 3 C 2.361028 1.557618 0.000000 4 H 1.099006 2.978735 2.978938 0.000000 5 H 3.107996 1.106973 2.250062 3.895362 0.000000 6 H 3.107587 2.250048 1.106965 3.895323 2.463612 7 H 1.099946 3.144979 3.144785 1.859005 3.624865 8 O 1.438435 2.387809 1.445235 2.080004 3.129389 9 O 1.438442 1.445206 2.387616 2.080061 2.019102 10 C 3.307265 2.517396 2.956159 3.008054 3.496786 11 C 3.307755 2.956348 2.517373 3.008910 4.003365 12 H 2.847088 2.736424 3.332882 2.335044 3.719983 13 H 4.372336 3.487111 3.973113 3.962298 4.359689 14 H 2.848361 3.333676 2.736673 2.336983 4.423862 15 H 4.373013 3.973046 3.487036 3.963520 4.973856 16 C 4.513328 2.443050 2.838848 4.778295 2.788794 17 H 5.461585 3.249794 3.826963 5.749604 3.315572 18 C 3.411749 1.557663 2.543805 3.591834 2.217326 19 H 3.994615 2.207367 3.516321 4.150500 2.519403 20 C 4.513333 2.838447 2.443085 4.778536 3.328657 21 H 5.461577 3.826436 3.249717 5.749996 4.176856 22 C 3.412000 2.543650 1.557578 3.592550 3.363292 23 H 3.995072 3.516198 2.207295 4.151678 4.265493 6 7 8 9 10 6 H 0.000000 7 H 3.624125 0.000000 8 O 2.019200 2.056129 0.000000 9 O 3.128632 2.056076 2.319253 0.000000 10 C 4.003386 4.384433 3.473403 2.914398 0.000000 11 C 3.496797 4.384795 2.913693 3.474543 1.542234 12 H 4.423121 3.844764 3.441726 2.541704 1.106607 13 H 4.974281 5.437906 4.554778 3.918496 1.102799 14 H 3.720031 3.845798 2.541218 3.443668 2.193359 15 H 4.359666 5.438474 3.917962 4.555890 2.192259 16 C 3.329661 5.462186 4.148778 3.755245 2.507322 17 H 4.178141 6.367422 5.167409 4.541219 3.338587 18 C 3.363784 4.369823 3.500036 2.496051 1.550253 19 H 4.265977 4.845343 4.368214 2.815709 2.197023 20 C 2.789265 5.462079 3.755082 4.148746 2.890668 21 H 3.315882 6.367217 4.541077 5.167210 3.897430 22 C 2.217358 4.369849 2.495709 3.500355 2.531389 23 H 2.519292 4.845460 2.815529 4.368550 3.499266 11 12 13 14 15 11 C 0.000000 12 H 2.193370 0.000000 13 H 2.192277 1.770387 0.000000 14 H 1.106600 2.325379 2.923382 0.000000 15 H 1.102798 2.923711 2.327710 1.770413 0.000000 16 C 2.890389 3.458203 2.827880 3.883063 3.333897 17 H 3.897043 4.255694 3.410179 4.919860 4.210037 18 C 2.531313 2.173896 2.190061 3.280962 3.292209 19 H 3.499214 2.520688 2.510761 4.188001 4.183052 20 C 2.507237 3.883076 3.334803 3.458165 2.827409 21 H 3.338554 4.919973 4.211207 4.255583 3.409822 22 C 1.550275 3.280665 3.292672 2.173920 2.190006 23 H 2.197020 4.187661 4.183509 2.520508 2.510836 16 17 18 19 20 16 C 0.000000 17 H 1.078672 0.000000 18 C 1.519365 2.252110 0.000000 19 H 2.197810 2.473776 1.107174 0.000000 20 C 1.341369 2.163201 2.406501 3.358860 0.000000 21 H 2.163202 2.621131 3.446392 4.327403 1.078675 22 C 2.406535 3.446417 2.596507 3.703296 1.519355 23 H 3.358885 4.327412 3.703301 4.809760 2.197806 21 22 23 21 H 0.000000 22 C 2.252073 0.000000 23 H 2.473725 1.107180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9928515 1.1774773 1.0774293 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8240228764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000964 -0.000001 0.000389 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113073295775 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.24D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.69D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001697348 -0.000005225 -0.000130532 2 6 -0.000420781 0.000182016 -0.000915229 3 6 -0.000405052 -0.000179514 -0.000909345 4 1 0.000183535 0.000000420 -0.000014856 5 1 -0.000033167 0.000139773 -0.000115182 6 1 -0.000030898 -0.000139710 -0.000114571 7 1 0.000139353 -0.000000825 -0.000000118 8 8 0.001396903 0.000451238 0.000027005 9 8 0.001402670 -0.000470549 0.000055278 10 6 0.001469501 -0.000219156 -0.000934135 11 6 0.001465921 0.000224112 -0.000928215 12 1 0.000519763 -0.000021163 0.000306704 13 1 0.000349692 0.000134857 -0.000574949 14 1 0.000515494 0.000021451 0.000304652 15 1 0.000348279 -0.000133634 -0.000568907 16 6 -0.001365845 -0.000171524 0.002458742 17 1 0.000021391 0.000148050 0.000819118 18 6 -0.002644909 -0.001042589 -0.000914400 19 1 -0.000341758 -0.000081997 -0.000120720 20 6 -0.001337534 0.000177618 0.002472831 21 1 0.000025549 -0.000149277 0.000821812 22 6 -0.002616482 0.001052975 -0.000904992 23 1 -0.000338974 0.000082652 -0.000119989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644909 RMS 0.000872029 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 = 0.000000699 at pt 31 Maximum DWI gradient std dev = 0.025678664 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25139 NET REACTION COORDINATE UP TO THIS POINT = 4.37171 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292771 -0.000279 0.363494 2 6 0 -0.404075 -0.778700 -0.812856 3 6 0 -0.404254 0.778485 -0.812957 4 1 0 -2.165824 -0.000562 1.455173 5 1 0 -0.458476 -1.229623 -1.822416 6 1 0 -0.459288 1.229243 -1.822548 7 1 0 -3.333720 -0.000150 0.008080 8 8 0 -1.649173 1.160672 -0.190297 9 8 0 -1.649318 -1.160988 -0.190967 10 6 0 0.737523 -0.771257 1.438727 11 6 0 0.737819 0.772173 1.438322 12 1 0 -0.181459 -1.163894 1.911747 13 1 0 1.585500 -1.160211 2.027852 14 1 0 -0.180864 1.165400 1.911427 15 1 0 1.586151 1.161106 2.026942 16 6 0 2.032852 -0.671038 -0.682084 17 1 0 2.797506 -1.309067 -1.095990 18 6 0 0.823369 -1.301707 -0.015507 19 1 0 0.851824 -2.408447 -0.025245 20 6 0 2.032780 0.670805 -0.682599 21 1 0 2.797338 1.308604 -1.097046 22 6 0 0.823393 1.301856 -0.016221 23 1 0 0.851886 2.408591 -0.026540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357310 0.000000 3 C 2.357330 1.557185 0.000000 4 H 1.099035 2.975435 2.975643 0.000000 5 H 3.107109 1.107024 2.248209 3.894639 0.000000 6 H 3.106793 2.248191 1.107016 3.894629 2.458866 7 H 1.099952 3.140525 3.140405 1.859586 3.623444 8 O 1.438301 2.387261 1.443467 2.079174 3.129710 9 O 1.438299 1.443440 2.387176 2.079217 2.021000 10 C 3.306541 2.524466 2.962336 3.003941 3.503651 11 C 3.307024 2.962588 2.524406 3.004754 4.008830 12 H 2.865086 2.760687 3.353577 2.345102 3.745001 13 H 4.376815 3.489066 3.973393 3.968020 4.359727 14 H 2.866191 3.354260 2.760774 2.346849 4.444635 15 H 4.377431 3.973449 3.489002 3.969094 4.971281 16 C 4.500463 2.442807 2.838614 4.758812 2.796263 17 H 5.454717 3.257542 3.832656 5.731951 3.336979 18 C 3.398188 1.554323 2.543655 3.576472 2.216583 19 H 3.979808 2.203109 3.514933 4.134701 2.517208 20 C 4.500561 2.838361 2.442892 4.759104 3.334241 21 H 5.454866 3.832317 3.257595 5.732426 4.191549 22 C 3.398561 2.543623 1.554292 3.577249 3.363616 23 H 3.980408 3.514905 2.203086 4.135948 4.263663 6 7 8 9 10 6 H 0.000000 7 H 3.622840 0.000000 8 O 2.021082 2.055374 0.000000 9 O 3.129126 2.055328 2.321660 0.000000 10 C 4.008774 4.383649 3.475973 2.916300 0.000000 11 C 3.503605 4.384006 2.915658 3.477084 1.543430 12 H 4.444013 3.861994 3.460691 2.564376 1.105640 13 H 4.971541 5.442789 4.557389 3.922653 1.103367 14 H 3.744885 3.862866 2.563825 3.462441 2.194885 15 H 4.359706 5.443294 3.922177 4.558453 2.190934 16 C 3.335039 5.452203 4.141778 3.746949 2.487120 17 H 4.192566 6.365860 5.166512 4.540401 3.310221 18 C 3.363973 4.356145 3.493899 2.482895 1.550337 19 H 4.264047 4.829057 4.361289 2.799881 2.199243 20 C 2.796737 5.452205 3.746880 4.141861 2.873545 21 H 3.337404 6.365848 4.540434 5.166489 3.872829 22 C 2.216610 4.356306 2.482704 3.494343 2.534176 23 H 2.517079 4.829341 2.799896 4.361760 3.503073 11 12 13 14 15 11 C 0.000000 12 H 2.194894 0.000000 13 H 2.190940 1.770774 0.000000 14 H 1.105638 2.329294 2.922681 0.000000 15 H 1.103363 2.922899 2.321317 1.770792 0.000000 16 C 2.873341 3.445873 2.789833 3.872899 3.300775 17 H 3.872545 4.235775 3.354028 4.902880 4.161951 18 C 2.534150 2.177839 2.185448 3.287579 3.289207 19 H 3.503051 2.523594 2.512285 4.193987 4.182393 20 C 2.487067 3.872932 3.301397 3.445840 2.789531 21 H 3.310207 4.902990 4.162762 4.235694 3.353809 22 C 1.550349 3.287357 3.289501 2.177838 2.185435 23 H 2.199249 4.193734 4.182710 2.523453 2.512400 16 17 18 19 20 16 C 0.000000 17 H 1.078469 0.000000 18 C 1.518196 2.250492 0.000000 19 H 2.201103 2.478065 1.107148 0.000000 20 C 1.341843 2.162312 2.408006 3.362821 0.000000 21 H 2.162317 2.617671 3.446739 4.330156 1.078473 22 C 2.408003 3.446729 2.603564 3.710423 1.518190 23 H 3.362816 4.330144 3.710425 4.817038 2.201096 21 22 23 21 H 0.000000 22 C 2.250486 0.000000 23 H 2.478051 1.107150 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9943887 1.1818900 1.0791028 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0004117029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000892 0.000001 0.000420 Rot= 1.000000 -0.000001 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113525305392 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.50D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000545473 -0.000000728 0.000398064 2 6 -0.000358558 0.000023487 -0.000714696 3 6 -0.000352690 -0.000021160 -0.000712159 4 1 0.000124955 0.000000444 0.000017515 5 1 -0.000044369 -0.000001617 -0.000052211 6 1 -0.000043071 0.000002125 -0.000052075 7 1 0.000026863 -0.000000219 0.000105723 8 8 0.000016522 0.000055921 -0.000135819 9 8 0.000021287 -0.000062136 -0.000117831 10 6 0.000680018 -0.000095639 -0.000250182 11 6 0.000674317 0.000096886 -0.000247348 12 1 0.000236764 0.000021167 0.000055783 13 1 0.000055940 0.000044912 -0.000202276 14 1 0.000233740 -0.000021186 0.000055739 15 1 0.000056023 -0.000043623 -0.000199421 16 6 -0.000070917 -0.000079145 0.001130819 17 1 -0.000024617 0.000079385 0.000304358 18 6 -0.000749747 -0.000186721 -0.000378501 19 1 -0.000100435 -0.000001080 -0.000040591 20 6 -0.000061324 0.000079606 0.001141499 21 1 -0.000024218 -0.000080865 0.000307334 22 6 -0.000742420 0.000188891 -0.000373390 23 1 -0.000099537 0.000001297 -0.000040333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141499 RMS 0.000326759 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038428293 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62547 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282699 -0.000244 0.375701 2 6 0 -0.407380 -0.778577 -0.819082 3 6 0 -0.407508 0.778373 -0.819192 4 1 0 -2.129035 -0.000412 1.464268 5 1 0 -0.462301 -1.230373 -1.828105 6 1 0 -0.462899 1.230006 -1.828257 7 1 0 -3.331988 -0.000177 0.045279 8 8 0 -1.652439 1.159746 -0.195758 9 8 0 -1.652510 -1.160060 -0.196160 10 6 0 0.741548 -0.771590 1.435734 11 6 0 0.741714 0.772456 1.435386 12 1 0 -0.170724 -1.165206 1.919209 13 1 0 1.596938 -1.159139 2.015360 14 1 0 -0.170412 1.166487 1.918798 15 1 0 1.597273 1.160092 2.014698 16 6 0 2.034121 -0.671123 -0.671119 17 1 0 2.807324 -1.308544 -1.069391 18 6 0 0.817429 -1.302356 -0.019263 19 1 0 0.842794 -2.409142 -0.030485 20 6 0 2.034111 0.670900 -0.671491 21 1 0 2.807307 1.308108 -1.070129 22 6 0 0.817476 1.302498 -0.019877 23 1 0 0.842895 2.409277 -0.031663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.355872 0.000000 3 C 2.355919 1.556950 0.000000 4 H 1.099359 2.963668 2.963841 0.000000 5 H 3.111885 1.106916 2.248548 3.889797 0.000000 6 H 3.111691 2.248538 1.106911 3.889814 2.460380 7 H 1.100085 3.147437 3.147385 1.860276 3.641161 8 O 1.438531 2.386588 1.443596 2.080576 3.129481 9 O 1.438519 1.443575 2.386571 2.080596 2.021085 10 C 3.296166 2.530668 2.967727 2.972503 3.508900 11 C 3.296524 2.967953 2.530586 2.973106 4.013894 12 H 2.863562 2.775559 3.366364 2.323510 3.759205 13 H 4.368421 3.492304 3.975732 3.940714 4.360936 14 H 2.864291 3.366811 2.775507 2.324748 4.457513 15 H 4.368852 3.975850 3.492247 3.941461 4.972253 16 C 4.492309 2.448339 2.843328 4.726689 2.807757 17 H 5.450530 3.267697 3.840959 5.700726 3.357411 18 C 3.385599 1.553773 2.543578 3.546487 2.216935 19 H 3.966924 2.200809 3.513626 4.107071 2.514797 20 C 4.492426 2.843175 2.448442 4.726934 3.344349 21 H 5.450722 3.840767 3.267817 5.701128 4.208177 22 C 3.385957 2.543595 1.553769 3.547138 3.364960 23 H 3.967503 3.513635 2.200808 4.108136 4.263543 6 7 8 9 10 6 H 0.000000 7 H 3.640763 0.000000 8 O 2.021137 2.055335 0.000000 9 O 3.129110 2.055303 2.319806 0.000000 10 C 4.013815 4.372887 3.481809 2.923268 0.000000 11 C 3.508818 4.373146 2.922772 3.482652 1.544046 12 H 4.457119 3.855191 3.474761 2.582731 1.104954 13 H 4.972357 5.433114 4.563412 3.930615 1.103564 14 H 3.758990 3.855741 2.582208 3.475986 2.195715 15 H 4.360905 5.433456 3.930235 4.564218 2.190630 16 C 3.344901 5.455137 4.143522 3.749119 2.473796 17 H 4.208856 6.375380 5.171574 4.546944 3.291110 18 C 3.365197 4.349425 3.491897 2.480350 1.550640 19 H 4.263826 4.820546 4.357805 2.795389 2.200369 20 C 2.808160 5.455192 3.749126 4.143613 2.862148 21 H 3.357843 6.375476 4.547073 5.171619 3.856404 22 C 2.216947 4.349628 2.480282 3.492292 2.535036 23 H 2.514662 4.820896 2.795523 4.358242 3.504489 11 12 13 14 15 11 C 0.000000 12 H 2.195714 0.000000 13 H 2.190624 1.770286 0.000000 14 H 1.104954 2.331693 2.922565 0.000000 15 H 1.103560 2.922660 2.319231 1.770296 0.000000 16 C 2.862096 3.437333 2.765222 3.865804 3.279908 17 H 3.856321 4.221499 3.317084 4.891009 4.131585 18 C 2.535069 2.180122 2.183538 3.290455 3.287674 19 H 3.504505 2.525056 2.513309 4.196595 4.182277 20 C 2.473769 3.865787 3.280142 3.437314 2.765094 21 H 3.291079 4.891022 4.131893 4.221440 3.316963 22 C 1.550637 3.290313 3.287766 2.180111 2.183542 23 H 2.200376 4.196458 4.182401 2.524999 2.513393 16 17 18 19 20 16 C 0.000000 17 H 1.078318 0.000000 18 C 1.517798 2.249998 0.000000 19 H 2.202357 2.479923 1.107133 0.000000 20 C 1.342023 2.162032 2.408206 3.364042 0.000000 21 H 2.162032 2.616652 3.446514 4.331064 1.078322 22 C 2.408219 3.446522 2.604854 3.711741 1.517800 23 H 3.364043 4.331057 3.711741 4.818419 2.202347 21 22 23 21 H 0.000000 22 C 2.249997 0.000000 23 H 2.479899 1.107134 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9961867 1.1828941 1.0794596 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0506063498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000862 0.000000 0.000793 Rot= 1.000000 -0.000002 -0.000173 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113645594487 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286725 0.000003008 0.000318418 2 6 -0.000020306 -0.000000877 -0.000068383 3 6 -0.000019713 0.000000681 -0.000069421 4 1 0.000069304 0.000000649 -0.000161392 5 1 0.000001446 -0.000000065 -0.000005341 6 1 0.000001917 -0.000000099 -0.000005541 7 1 0.000181113 0.000000255 0.000128904 8 8 -0.000183849 -0.000139691 -0.000152655 9 8 -0.000180743 0.000139349 -0.000144437 10 6 -0.000041876 -0.000020078 0.000009457 11 6 -0.000044702 0.000016009 0.000009907 12 1 0.000028637 0.000006407 -0.000010875 13 1 -0.000028633 0.000008667 -0.000017799 14 1 0.000027003 -0.000006702 -0.000010390 15 1 -0.000027987 -0.000008183 -0.000016628 16 6 0.000037813 -0.000034657 0.000073701 17 1 -0.000053252 0.000035275 0.000050829 18 6 -0.000007631 0.000009445 -0.000027447 19 1 -0.000000073 0.000007601 -0.000001191 20 6 0.000038039 0.000036908 0.000075456 21 1 -0.000054456 -0.000036135 0.000051867 22 6 -0.000008523 -0.000010154 -0.000026140 23 1 -0.000000254 -0.000007612 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318418 RMS 0.000082063 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 = 0.000000229 at pt 16 Maximum DWI gradient std dev = 0.136757430 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22585 NET REACTION COORDINATE UP TO THIS POINT = 4.85132 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266971 -0.000104 0.392571 2 6 0 -0.407361 -0.778862 -0.822279 3 6 0 -0.407443 0.778606 -0.822475 4 1 0 -2.075506 -0.000042 1.475502 5 1 0 -0.460474 -1.231216 -1.831047 6 1 0 -0.460727 1.230698 -1.831350 7 1 0 -3.326982 -0.000150 0.098315 8 8 0 -1.656019 1.157773 -0.204548 9 8 0 -1.655974 -1.158000 -0.204431 10 6 0 0.738231 -0.771766 1.435596 11 6 0 0.738231 0.772378 1.435327 12 1 0 -0.173214 -1.166428 1.919379 13 1 0 1.593800 -1.158836 2.015353 14 1 0 -0.173202 1.167210 1.918994 15 1 0 1.593818 1.159654 2.014918 16 6 0 2.034133 -0.671070 -0.667762 17 1 0 2.808514 -1.308436 -1.063438 18 6 0 0.815605 -1.302328 -0.019455 19 1 0 0.840990 -2.409116 -0.030717 20 6 0 2.034095 0.670971 -0.668016 21 1 0 2.808441 1.308230 -1.063935 22 6 0 0.815550 1.302414 -0.019918 23 1 0 0.840895 2.409199 -0.031586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353822 0.000000 3 C 2.353842 1.557468 0.000000 4 H 1.099727 2.944328 2.944389 0.000000 5 H 3.118261 1.106824 2.249315 3.880385 0.000000 6 H 3.118208 2.249312 1.106823 3.880400 2.461914 7 H 1.100095 3.158809 3.158801 1.860871 3.668083 8 O 1.438921 2.385643 1.443794 2.083044 3.127634 9 O 1.438906 1.443786 2.385634 2.083038 2.020015 10 C 3.273317 2.531883 2.969025 2.917921 3.509835 11 C 3.273424 2.969092 2.531852 2.918109 4.015032 12 H 2.841703 2.778799 3.369835 2.275126 3.761969 13 H 4.345301 3.493019 3.976421 3.885621 4.361201 14 H 2.841911 3.369956 2.778765 2.275505 4.460693 15 H 4.345428 3.976462 3.492999 3.885846 4.972708 16 C 4.480402 2.448752 2.843728 4.683267 2.808925 17 H 5.439876 3.268097 3.841379 5.657894 3.358790 18 C 3.371621 1.553765 2.543811 3.505619 2.217047 19 H 3.954989 2.200609 3.513836 4.071644 2.514448 20 C 4.480441 2.843680 2.448785 4.683347 3.345718 21 H 5.439941 3.841318 3.268136 5.658025 4.209875 22 C 3.371741 2.543816 1.553765 3.505834 3.365666 23 H 3.955185 3.513839 2.200610 4.071996 4.264298 6 7 8 9 10 6 H 0.000000 7 H 3.667971 0.000000 8 O 2.020031 2.055390 0.000000 9 O 3.127517 2.055369 2.315772 0.000000 10 C 4.015010 4.348525 3.485057 2.927641 0.000000 11 C 3.509806 4.348604 2.927481 3.485309 1.544144 12 H 4.460589 3.823969 3.480185 2.590216 1.104778 13 H 4.972734 5.406634 4.566832 3.935540 1.103603 14 H 3.761886 3.824125 2.590032 3.480538 2.196364 15 H 4.361191 5.406735 3.935412 4.567075 2.190440 16 C 3.345891 5.456974 4.144448 3.750822 2.472573 17 H 4.210087 6.380094 5.172227 4.548866 3.289265 18 C 3.365741 4.344026 3.492174 2.482689 1.550696 19 H 4.264387 4.815783 4.357519 2.798267 2.200352 20 C 2.809053 5.456996 3.750829 4.144472 2.861108 21 H 3.358928 6.380133 4.548910 5.172237 3.854842 22 C 2.217051 4.344102 2.482672 3.492293 2.535098 23 H 2.514406 4.815915 2.798314 4.357653 3.504526 11 12 13 14 15 11 C 0.000000 12 H 2.196362 0.000000 13 H 2.190438 1.769635 0.000000 14 H 1.104779 2.333639 2.922682 0.000000 15 H 1.103603 2.922702 2.318490 1.769638 0.000000 16 C 2.861099 3.436722 2.762411 3.865606 3.277530 17 H 3.854827 4.219961 3.313135 4.890231 4.128345 18 C 2.535110 2.180667 2.183260 3.291496 3.287195 19 H 3.504533 2.525026 2.513230 4.197627 4.181805 20 C 2.472569 3.865599 3.277578 3.436718 2.762388 21 H 3.289258 4.890231 4.128411 4.219946 3.313113 22 C 1.550694 3.291460 3.287210 2.180663 2.183263 23 H 2.200354 4.197594 4.181830 2.525014 2.513252 16 17 18 19 20 16 C 0.000000 17 H 1.078175 0.000000 18 C 1.517762 2.249806 0.000000 19 H 2.202322 2.479750 1.107136 0.000000 20 C 1.342041 2.161975 2.408165 3.364013 0.000000 21 H 2.161974 2.616666 3.446353 4.330943 1.078176 22 C 2.408171 3.446358 2.604742 3.711633 1.517762 23 H 3.364014 4.330942 3.711633 4.818315 2.202318 21 22 23 21 H 0.000000 22 C 2.249805 0.000000 23 H 2.479740 1.107136 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947618 1.1846760 1.0819870 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1607843284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000545 -0.000002 0.000827 Rot= 1.000000 -0.000003 -0.000215 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113670906604 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004109 0.000004205 -0.000020727 2 6 -0.000028678 -0.000007285 -0.000012533 3 6 -0.000029507 0.000008130 -0.000013073 4 1 -0.000034907 0.000000803 -0.000361063 5 1 0.000003380 0.000003570 -0.000000084 6 1 0.000003618 -0.000003801 0.000000110 7 1 0.000365665 0.000000719 0.000085664 8 8 -0.000132270 -0.000212190 0.000149528 9 8 -0.000130171 0.000206928 0.000149825 10 6 0.000005719 -0.000004182 0.000000115 11 6 0.000005558 0.000002987 0.000000330 12 1 -0.000005604 -0.000000219 0.000001567 13 1 -0.000000673 0.000000201 -0.000000025 14 1 -0.000005976 0.000000068 0.000001758 15 1 -0.000000724 -0.000000251 0.000000038 16 6 -0.000001025 -0.000000938 0.000008706 17 1 -0.000002080 0.000001233 0.000002291 18 6 -0.000006132 -0.000000015 -0.000002254 19 1 0.000000078 0.000000533 -0.000000045 20 6 -0.000001198 0.000001566 0.000009191 21 1 -0.000002215 -0.000001243 0.000002441 22 6 -0.000006920 -0.000000244 -0.000001798 23 1 -0.000000046 -0.000000575 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365665 RMS 0.000080111 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 = 0.000000699 at pt 23 Maximum DWI gradient std dev = 0.553292077 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25241 NET REACTION COORDINATE UP TO THIS POINT = 5.10373 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342703 -0.000222 0.379652 2 6 0 -0.622730 -0.693213 -0.986834 3 6 0 -0.622374 0.693254 -0.986341 4 1 0 -2.198250 -0.000610 1.467563 5 1 0 -0.332251 -1.423277 -1.718040 6 1 0 -0.333369 1.423239 -1.718328 7 1 0 -3.384864 -0.000017 0.033543 8 8 0 -1.678151 1.165258 -0.178215 9 8 0 -1.678435 -1.165500 -0.179138 10 6 0 0.722708 -0.769963 1.453373 11 6 0 0.723050 0.770818 1.452880 12 1 0 -0.269072 -1.159993 1.757384 13 1 0 1.439408 -1.140947 2.216698 14 1 0 -0.268068 1.161460 1.758019 15 1 0 1.441045 1.141934 2.214938 16 6 0 2.040770 -0.709026 -0.680494 17 1 0 2.629660 -1.245932 -1.417495 18 6 0 1.130935 -1.358668 0.127543 19 1 0 0.955239 -2.429653 0.029764 20 6 0 2.040409 0.708687 -0.681169 21 1 0 2.629070 1.245250 -1.418567 22 6 0 1.129913 1.358565 0.126151 23 1 0 0.954482 2.429594 0.027930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303438 0.000000 3 C 2.303558 1.386467 0.000000 4 H 1.097459 2.997669 2.997745 0.000000 5 H 3.235323 1.073329 2.258154 3.956513 0.000000 6 H 3.234993 2.257915 1.073408 3.956643 2.846516 7 H 1.098131 3.025074 3.025251 1.861308 3.796335 8 O 1.452993 2.285102 1.410858 2.082867 3.298943 9 O 1.453056 1.410652 2.285128 2.082978 2.060796 10 C 3.337982 2.787598 3.146817 3.020612 3.405527 11 C 3.338437 3.147493 2.786751 3.021474 3.997805 12 H 2.746482 2.806010 3.329771 2.269338 3.485955 13 H 4.356645 3.836078 4.227848 3.885116 4.324424 14 H 2.748365 3.331638 2.806468 2.271645 4.332201 15 H 4.357699 4.228271 3.834996 3.886958 5.019283 16 C 4.565211 2.681106 3.025272 4.804716 2.686612 17 H 5.431936 3.327012 3.810782 5.760477 2.982397 18 C 3.738328 2.181744 2.919797 3.837114 2.356112 19 H 4.111080 2.557086 3.643335 4.232258 2.392748 20 C 4.565037 3.025073 2.680258 4.804829 3.354085 21 H 5.431695 3.810280 3.326169 5.760635 3.997516 22 C 3.737596 2.918953 2.179630 3.837110 3.643846 23 H 4.110856 3.642700 2.555405 4.232983 4.421392 6 7 8 9 10 6 H 0.000000 7 H 3.795567 0.000000 8 O 2.060810 2.077397 0.000000 9 O 3.298465 2.077374 2.330758 0.000000 10 C 3.998139 4.413715 3.488737 2.930363 0.000000 11 C 3.405617 4.414030 2.929474 3.489977 1.540782 12 H 4.331027 3.745041 3.337491 2.395089 1.108230 13 H 5.020180 5.416778 4.557781 3.932121 1.110834 14 H 3.486800 3.746634 2.395277 3.340127 2.191995 15 H 4.324148 5.417742 3.931553 4.559277 2.179758 16 C 3.355621 5.518157 4.194712 3.780504 2.508862 17 H 3.999314 6.311285 5.089881 4.483266 3.479209 18 C 3.645604 4.716694 3.788754 2.832653 1.506999 19 H 4.422795 4.973896 4.461097 2.928816 2.198932 20 C 2.687211 5.517850 3.780094 4.194570 2.911875 21 H 2.982881 6.310841 4.482970 5.089449 3.992911 22 C 2.355309 4.715669 2.831119 3.788261 2.541253 23 H 2.391804 4.973225 2.927763 4.460922 3.510381 11 12 13 14 15 11 C 0.000000 12 H 2.192045 0.000000 13 H 2.179778 1.769247 0.000000 14 H 1.108162 2.321453 2.902918 0.000000 15 H 1.110845 2.903915 2.282883 1.769243 0.000000 16 C 2.911634 3.388509 2.990303 3.843930 3.488446 17 H 3.992680 4.299987 3.825582 4.927093 4.506582 18 C 2.541181 2.157747 2.122999 3.311601 3.272063 19 H 3.510298 2.468936 2.584156 4.168865 4.215119 20 C 2.508677 3.843464 3.489983 3.388762 2.989043 21 H 3.478966 4.926569 4.508257 4.300130 3.824191 22 C 1.507048 3.310773 3.273184 2.157821 2.122913 23 H 2.198995 4.168121 4.215996 2.469008 2.584147 16 17 18 19 20 16 C 0.000000 17 H 1.085462 0.000000 18 C 1.379406 2.155465 0.000000 19 H 2.154856 2.509869 1.089697 0.000000 20 C 1.417714 2.170237 2.398983 3.395910 0.000000 21 H 2.170263 2.491182 3.378646 4.290021 1.085438 22 C 2.399015 3.378682 2.717234 3.793468 1.379533 23 H 3.396001 4.290101 3.793677 4.859248 2.154897 21 22 23 21 H 0.000000 22 C 2.155566 0.000000 23 H 2.509834 1.089737 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8961072 1.0944804 1.0203804 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1929407527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= -0.006306 0.000003 -0.004102 Rot= 1.000000 0.000006 0.000278 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.643801257297E-02 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.40D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.47D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.18D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.73D-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 -0.000784765 0.000007628 0.000467793 2 6 -0.008998248 0.002848735 -0.007072915 3 6 -0.009079207 -0.002825773 -0.007112437 4 1 -0.000031187 -0.000006618 0.000047100 5 1 0.000750137 -0.000110289 0.000973703 6 1 0.000759417 0.000110561 0.000982072 7 1 -0.000049146 0.000000428 0.000029936 8 8 -0.000352149 0.000268316 0.000624913 9 8 -0.000364174 -0.000280006 0.000659472 10 6 -0.000105163 0.000066633 -0.000522555 11 6 -0.000095813 -0.000074741 -0.000508252 12 1 -0.000020094 -0.000042696 -0.000301962 13 1 -0.000173024 0.000072100 0.000179815 14 1 -0.000046983 0.000049051 -0.000301092 15 1 -0.000176179 -0.000071513 0.000185388 16 6 -0.000530539 -0.002792147 0.001043995 17 1 -0.000442374 0.000171858 -0.000425287 18 6 0.010177084 -0.003177824 0.005061738 19 1 0.000156853 -0.000058267 0.000152891 20 6 -0.000550924 0.002809044 0.001049929 21 1 -0.000442671 -0.000172614 -0.000427316 22 6 0.010265578 0.003161470 0.005067139 23 1 0.000133571 0.000046662 0.000145930 ------------------------------------------------------------------- Cartesian Forces: Max 0.010265578 RMS 0.002913907 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 = 0.000019269 at pt 19 Maximum DWI gradient std dev = 0.032172290 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 0.25764 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343946 -0.000219 0.380381 2 6 0 -0.636899 -0.687946 -0.997660 3 6 0 -0.636659 0.688003 -0.997235 4 1 0 -2.198926 -0.000659 1.468171 5 1 0 -0.317954 -1.428935 -1.704355 6 1 0 -0.318936 1.428981 -1.704578 7 1 0 -3.386001 -0.000004 0.034134 8 8 0 -1.678714 1.165620 -0.177454 9 8 0 -1.678998 -1.165865 -0.178342 10 6 0 0.722640 -0.769889 1.452684 11 6 0 0.722969 0.770737 1.452211 12 1 0 -0.270013 -1.160530 1.751979 13 1 0 1.435942 -1.139661 2.220678 14 1 0 -0.269131 1.161972 1.752519 15 1 0 1.437477 1.140663 2.219024 16 6 0 2.039664 -0.713647 -0.678574 17 1 0 2.622191 -1.243371 -1.425721 18 6 0 1.147244 -1.363329 0.135084 19 1 0 0.958939 -2.431668 0.033022 20 6 0 2.039295 0.713316 -0.679260 21 1 0 2.621573 1.242673 -1.426839 22 6 0 1.146328 1.363218 0.133733 23 1 0 0.957896 2.431507 0.031084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299125 0.000000 3 C 2.299196 1.375948 0.000000 4 H 1.097414 2.998769 2.998860 0.000000 5 H 3.239136 1.072479 2.254555 3.955118 0.000000 6 H 3.238878 2.254376 1.072535 3.955322 2.857916 7 H 1.098074 3.015862 3.015950 1.861615 3.804879 8 O 1.453580 2.278996 1.409268 2.083005 3.303757 9 O 1.453636 1.409135 2.279009 2.083035 2.061642 10 C 3.338588 2.803434 3.158361 3.021176 3.388816 11 C 3.339036 3.158934 2.802716 3.022049 3.985723 12 H 2.743865 2.813975 3.333118 2.268602 3.467071 13 H 4.355752 3.854662 4.241580 3.882765 4.308796 14 H 2.745598 3.334806 2.814404 2.270832 4.320320 15 H 4.356762 4.241921 3.853733 3.884562 5.007722 16 C 4.565786 2.695638 3.037906 4.804427 2.668750 17 H 5.428623 3.333677 3.812337 5.758657 2.959143 18 C 3.755881 2.218652 2.944897 3.851084 2.352583 19 H 4.116023 2.578676 3.652357 4.235749 2.377900 20 C 4.565608 3.037586 2.694899 4.804555 3.346145 21 H 5.428369 3.811708 3.332910 5.758834 3.981874 22 C 3.755237 2.944014 2.216765 3.851183 3.649495 23 H 4.115514 3.651392 2.576791 4.236293 4.420696 6 7 8 9 10 6 H 0.000000 7 H 3.804209 0.000000 8 O 2.061665 2.078047 0.000000 9 O 3.303391 2.078037 2.331485 0.000000 10 C 3.986001 4.414288 3.488558 2.930001 0.000000 11 C 3.388829 4.414592 2.929133 3.489782 1.540627 12 H 4.319230 3.742618 3.334385 2.389854 1.107943 13 H 5.008508 5.415804 4.557021 3.931773 1.111462 14 H 3.467751 3.744051 2.389923 3.336881 2.192167 15 H 4.308452 5.416715 3.931205 4.558492 2.179100 16 C 3.347615 5.518612 4.196319 3.779310 2.505988 17 H 3.983649 6.306783 5.085194 4.479084 3.481049 18 C 3.651169 4.734887 3.805167 2.850416 1.506163 19 H 4.422310 4.979106 4.465646 2.933538 2.198360 20 C 2.669215 5.518297 3.778886 4.196183 2.911814 21 H 2.959466 6.306316 4.478768 5.084753 3.993495 22 C 2.351746 4.733952 2.848990 3.804750 2.543480 23 H 2.376526 4.978122 2.932178 4.465216 3.510730 11 12 13 14 15 11 C 0.000000 12 H 2.192184 0.000000 13 H 2.179105 1.769294 0.000000 14 H 1.107931 2.322503 2.902406 0.000000 15 H 1.111471 2.903299 2.280326 1.769347 0.000000 16 C 2.911585 3.382588 2.991928 3.841705 3.492444 17 H 3.993266 4.297614 3.835906 4.924087 4.513462 18 C 2.543437 2.159651 2.117328 3.316528 3.270629 19 H 3.510724 2.465953 2.585083 4.168822 4.215347 20 C 2.505829 3.841241 3.493881 3.382850 2.990796 21 H 3.480854 4.923569 4.515043 4.297790 3.834684 22 C 1.506204 3.315728 3.271639 2.159744 2.117247 23 H 2.198397 4.167970 4.216171 2.465898 2.585219 16 17 18 19 20 16 C 0.000000 17 H 1.085438 0.000000 18 C 1.371328 2.150808 0.000000 19 H 2.150799 2.511253 1.089598 0.000000 20 C 1.426963 2.173844 2.402367 3.400801 0.000000 21 H 2.173868 2.486044 3.377054 4.289094 1.085421 22 C 2.402345 3.377037 2.726548 3.800845 1.371394 23 H 3.400856 4.289159 3.800980 4.863176 2.150858 21 22 23 21 H 0.000000 22 C 2.150875 0.000000 23 H 2.511311 1.089625 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8909910 1.0905710 1.0170345 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9544763399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000115 -0.000001 0.000179 Rot= 1.000000 0.000000 0.000012 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.888378610983E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.92D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-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 -0.001361317 -0.000002975 0.000798439 2 6 -0.014141444 0.004024128 -0.011212910 3 6 -0.014207832 -0.004026420 -0.011254415 4 1 -0.000063302 0.000000331 0.000048521 5 1 0.001039319 -0.000271269 0.001237417 6 1 0.001044606 0.000273580 0.001242263 7 1 -0.000100225 0.000000132 0.000055903 8 8 -0.000937909 0.000486493 0.001058799 9 8 -0.000935674 -0.000488937 0.001084303 10 6 0.000114021 0.000017638 -0.000609716 11 6 0.000105947 -0.000022755 -0.000601322 12 1 -0.000076757 -0.000039947 -0.000503782 13 1 -0.000337293 0.000126022 0.000384252 14 1 -0.000079342 0.000037749 -0.000507539 15 1 -0.000342071 -0.000125536 0.000389308 16 6 -0.000605109 -0.003797989 0.001498528 17 1 -0.000636996 0.000237604 -0.000659626 18 6 0.015941492 -0.005007048 0.008007949 19 1 0.000412021 -0.000190367 0.000338839 20 6 -0.000603093 0.003797826 0.001490487 21 1 -0.000638976 -0.000239292 -0.000661902 22 6 0.016003835 0.005024148 0.008040259 23 1 0.000406099 0.000186882 0.000335945 ------------------------------------------------------------------- Cartesian Forces: Max 0.016003835 RMS 0.004547236 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 = 0.000016865 at pt 45 Maximum DWI gradient std dev = 0.018676286 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.51525 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345377 -0.000222 0.381198 2 6 0 -0.651258 -0.683839 -1.008981 3 6 0 -0.651078 0.683891 -1.008592 4 1 0 -2.199769 -0.000652 1.468814 5 1 0 -0.305765 -1.433856 -1.692158 6 1 0 -0.306682 1.433946 -1.692347 7 1 0 -3.387350 -0.000005 0.034846 8 8 0 -1.679577 1.165999 -0.176626 9 8 0 -1.679860 -1.166247 -0.177496 10 6 0 0.722897 -0.769889 1.452188 11 6 0 0.723220 0.770733 1.451723 12 1 0 -0.271177 -1.160889 1.745618 13 1 0 1.431539 -1.138131 2.226006 14 1 0 -0.270327 1.162308 1.746125 15 1 0 1.433027 1.139138 2.224409 16 6 0 2.039104 -0.717388 -0.677063 17 1 0 2.615009 -1.240838 -1.433759 18 6 0 1.163401 -1.368345 0.143157 19 1 0 0.965080 -2.434452 0.037700 20 6 0 2.038737 0.717057 -0.677754 21 1 0 2.614370 1.240120 -1.434904 22 6 0 1.162545 1.368253 0.141835 23 1 0 0.963988 2.434271 0.035735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295641 0.000000 3 C 2.295686 1.367730 0.000000 4 H 1.097319 3.000683 3.000764 0.000000 5 H 3.242550 1.071738 2.251967 3.953867 0.000000 6 H 3.242330 2.251829 1.071779 3.954085 2.867802 7 H 1.098030 3.007226 3.007268 1.861884 3.812432 8 O 1.454142 2.274238 1.407979 2.083062 3.308088 9 O 1.454189 1.407874 2.274230 2.083087 2.062512 10 C 3.339717 2.820117 3.171234 3.022247 3.374301 11 C 3.340161 3.171755 2.819465 3.023109 3.975300 12 H 2.740638 2.821322 3.336647 2.267650 3.448770 13 H 4.354681 3.874218 4.256722 3.879896 4.296241 14 H 2.742322 3.338260 2.821759 2.269829 4.308494 15 H 4.355674 4.257029 3.873376 3.881655 4.998319 16 C 4.567047 2.710967 3.051324 4.804846 2.653706 17 H 5.425737 3.340536 3.814797 5.757176 2.938527 18 C 3.773586 2.255872 2.971622 3.865083 2.351833 19 H 4.123420 2.602448 3.664800 4.241195 2.368258 20 C 4.566872 3.050949 2.710287 4.804975 3.339480 21 H 5.425473 3.814099 3.339803 5.757345 3.967810 22 C 3.773000 2.970747 2.254121 3.865220 3.656676 23 H 4.122863 3.663750 2.600556 4.241689 4.422702 6 7 8 9 10 6 H 0.000000 7 H 3.811814 0.000000 8 O 2.062534 2.078648 0.000000 9 O 3.307778 2.078637 2.332247 0.000000 10 C 3.975553 4.415395 3.488923 2.930223 0.000000 11 C 3.374274 4.415695 2.929366 3.490134 1.540622 12 H 4.307439 3.739643 3.330620 2.383859 1.107775 13 H 4.999048 5.414629 4.556391 3.931719 1.112012 14 H 3.449376 3.741027 2.383898 3.333057 2.192323 15 H 4.295867 5.415521 3.931157 4.557851 2.178300 16 C 3.340920 5.519770 4.198354 3.779118 2.503771 17 H 3.969586 6.302760 5.081016 4.475451 3.482897 18 C 3.658285 4.753254 3.822001 2.868414 1.505243 19 H 4.424358 4.987002 4.472516 2.941150 2.197771 20 C 2.654113 5.519456 3.778695 4.198220 2.911889 21 H 2.938773 6.302279 4.475125 5.080560 3.994134 22 C 2.350993 4.752381 2.867051 3.821639 2.545971 23 H 2.366753 4.985965 2.939736 4.472039 3.511568 11 12 13 14 15 11 C 0.000000 12 H 2.192342 0.000000 13 H 2.178300 1.769331 0.000000 14 H 1.107763 2.323198 2.901492 0.000000 15 H 1.112022 2.902357 2.277270 1.769380 0.000000 16 C 2.911663 3.376903 2.995659 3.839085 3.497507 17 H 3.993907 4.294753 3.847731 4.920563 4.521455 18 C 2.545930 2.160772 2.112619 3.321038 3.269829 19 H 3.511576 2.463184 2.585868 4.169129 4.215591 20 C 2.503625 3.838635 3.498891 3.377161 2.994593 21 H 3.482727 4.920056 4.522989 4.294937 3.846601 22 C 1.505272 3.320277 3.270793 2.160853 2.112527 23 H 2.197806 4.168275 4.216391 2.463099 2.586051 16 17 18 19 20 16 C 0.000000 17 H 1.085475 0.000000 18 C 1.365050 2.147111 0.000000 19 H 2.147725 2.512403 1.089511 0.000000 20 C 1.434445 2.176462 2.406036 3.405381 0.000000 21 H 2.176485 2.480958 3.376341 4.288496 1.085460 22 C 2.406002 3.376315 2.736599 3.809252 1.365099 23 H 3.405423 4.288556 3.809356 4.868723 2.147784 21 22 23 21 H 0.000000 22 C 2.147165 0.000000 23 H 2.512476 1.089531 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851073 1.0861806 1.0133310 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6653765697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000103 0.000000 0.000193 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.120638148732E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.67D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-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 -0.001788310 -0.000003628 0.001011085 2 6 -0.016606070 0.003579703 -0.013475572 3 6 -0.016671785 -0.003585518 -0.013516022 4 1 -0.000093531 0.000000764 0.000064754 5 1 0.000991978 -0.000299400 0.001201953 6 1 0.000997808 0.000302424 0.001206001 7 1 -0.000139631 -0.000000294 0.000074777 8 8 -0.001582846 0.000573404 0.001317881 9 8 -0.001579240 -0.000578645 0.001345882 10 6 0.000532252 -0.000044587 -0.000443847 11 6 0.000524801 0.000039245 -0.000435109 12 1 -0.000111173 -0.000030405 -0.000688442 13 1 -0.000490524 0.000167700 0.000581808 14 1 -0.000114333 0.000028224 -0.000691564 15 1 -0.000494865 -0.000167525 0.000587265 16 6 -0.000173229 -0.003603386 0.001365002 17 1 -0.000696190 0.000258449 -0.000747285 18 6 0.018404186 -0.006079215 0.009757285 19 1 0.000745774 -0.000311941 0.000542890 20 6 -0.000171054 0.003602308 0.001359690 21 1 -0.000698164 -0.000260514 -0.000749657 22 6 0.018471857 0.006102180 0.009790271 23 1 0.000742289 0.000310656 0.000540954 ------------------------------------------------------------------- Cartesian Forces: Max 0.018471857 RMS 0.005308396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011144 at pt 45 Maximum DWI gradient std dev = 0.010330833 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.77287 # 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 -2.346996 -0.000225 0.382091 2 6 0 -0.665692 -0.680809 -1.020683 3 6 0 -0.665566 0.680855 -1.020327 4 1 0 -2.200818 -0.000644 1.469531 5 1 0 -0.296187 -1.437986 -1.681994 6 1 0 -0.297044 1.438111 -1.682149 7 1 0 -3.388925 -0.000010 0.035679 8 8 0 -1.680764 1.166370 -0.175758 9 8 0 -1.681044 -1.166622 -0.176609 10 6 0 0.723517 -0.769944 1.451931 11 6 0 0.723834 0.770783 1.451473 12 1 0 -0.272533 -1.161096 1.738128 13 1 0 1.426109 -1.136425 2.232720 14 1 0 -0.271717 1.162494 1.738605 15 1 0 1.427556 1.137433 2.231180 16 6 0 2.039043 -0.720341 -0.675924 17 1 0 2.608247 -1.238418 -1.441456 18 6 0 1.179355 -1.373571 0.151625 19 1 0 0.974109 -2.438048 0.043985 20 6 0 2.038677 0.720008 -0.676619 21 1 0 2.607590 1.237679 -1.442626 22 6 0 1.178556 1.373499 0.150331 23 1 0 0.972991 2.437860 0.042005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292979 0.000000 3 C 2.293001 1.361664 0.000000 4 H 1.097221 3.003399 3.003470 0.000000 5 H 3.245523 1.071067 2.250274 3.952934 0.000000 6 H 3.245335 2.250169 1.071099 3.953158 2.876097 7 H 1.098006 2.999231 2.999235 1.862130 3.818797 8 O 1.454649 2.270758 1.407000 2.083111 3.311869 9 O 1.454688 1.406917 2.270732 2.083134 2.063408 10 C 3.341419 2.837546 3.185346 3.023884 3.362672 11 C 3.341860 3.185821 2.836956 3.024734 3.967079 12 H 2.736760 2.827770 3.340109 2.266513 3.431393 13 H 4.353401 3.894592 4.273164 3.876475 4.287450 14 H 2.738400 3.341654 2.828215 2.268639 4.296928 15 H 4.354382 4.273441 3.893831 3.878199 4.991693 16 C 4.568949 2.726905 3.065432 4.805972 2.642061 17 H 5.423364 3.347634 3.818221 5.756131 2.921202 18 C 3.791351 2.293125 2.999645 3.879095 2.354471 19 H 4.133646 2.628755 3.680877 4.248916 2.364906 20 C 4.568778 3.065009 2.726279 4.806103 3.334563 21 H 5.423091 3.817460 3.346930 5.756291 3.955806 22 C 3.790824 2.998784 2.291502 3.879269 3.665614 23 H 4.133066 3.679766 2.626877 4.249376 4.427772 6 7 8 9 10 6 H 0.000000 7 H 3.818227 0.000000 8 O 2.063429 2.079173 0.000000 9 O 3.311607 2.079160 2.332992 0.000000 10 C 3.967305 4.417098 3.489878 2.931111 0.000000 11 C 3.362605 4.417396 2.930267 3.491078 1.540726 12 H 4.295902 3.736088 3.326135 2.377004 1.107712 13 H 4.992364 5.413223 4.555907 3.931944 1.112464 14 H 3.431933 3.737427 2.377018 3.328517 2.192484 15 H 4.287050 5.414101 3.931392 4.557358 2.177380 16 C 3.335971 5.521602 4.200810 3.779885 2.502166 17 H 3.957583 6.299338 5.077462 4.472473 3.484733 18 C 3.667157 4.771718 3.839109 2.886598 1.504310 19 H 4.429445 4.998016 4.482016 2.952122 2.197198 20 C 2.642415 5.521292 3.779464 4.200680 2.912100 21 H 2.921377 6.298845 4.472138 5.076991 3.994839 22 C 2.353626 4.770907 2.885298 3.838804 2.548640 23 H 2.363302 4.996955 2.950682 4.481516 3.512852 11 12 13 14 15 11 C 0.000000 12 H 2.192504 0.000000 13 H 2.177378 1.769355 0.000000 14 H 1.107702 2.323590 2.900308 0.000000 15 H 1.112474 2.901145 2.273859 1.769403 0.000000 16 C 2.911880 3.371245 3.001504 3.835965 3.503783 17 H 3.994614 4.291226 3.861013 4.916437 4.530668 18 C 2.548599 2.161044 2.109048 3.325017 3.269754 19 H 3.512870 2.460658 2.586327 4.169858 4.215863 20 C 2.502033 3.835525 3.505116 3.371501 3.000501 21 H 3.484586 4.915935 4.532155 4.291420 3.859971 22 C 1.504330 3.324294 3.270679 2.161117 2.108947 23 H 2.197232 4.169010 4.216641 2.460550 2.586547 16 17 18 19 20 16 C 0.000000 17 H 1.085558 0.000000 18 C 1.360372 2.144273 0.000000 19 H 2.145431 2.513177 1.089415 0.000000 20 C 1.440349 2.178261 2.409875 3.409677 0.000000 21 H 2.178283 2.476097 3.376406 4.288268 1.085546 22 C 2.409834 3.376376 2.747070 3.818507 1.360407 23 H 3.409710 4.288326 3.818587 4.875909 2.145489 21 22 23 21 H 0.000000 22 C 2.144318 0.000000 23 H 2.513260 1.089429 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785616 1.0813282 1.0093082 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3280390720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000087 0.000000 0.000199 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.155450182108E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002084026 -0.000003807 0.001132328 2 6 -0.017401719 0.002738368 -0.014407123 3 6 -0.017461251 -0.002743946 -0.014445737 4 1 -0.000117478 0.000000955 0.000075055 5 1 0.000770248 -0.000268006 0.000999174 6 1 0.000775768 0.000270474 0.001003306 7 1 -0.000170462 -0.000000553 0.000092371 8 8 -0.002170335 0.000565300 0.001402864 9 8 -0.002164731 -0.000572988 0.001432525 10 6 0.000996290 -0.000107608 -0.000148871 11 6 0.000989851 0.000102917 -0.000139266 12 1 -0.000132088 -0.000011503 -0.000828199 13 1 -0.000617103 0.000185890 0.000738086 14 1 -0.000135236 0.000009296 -0.000831018 15 1 -0.000621172 -0.000185825 0.000743752 16 6 0.000278983 -0.002987973 0.001090526 17 1 -0.000676058 0.000251515 -0.000739985 18 6 0.019060286 -0.006425815 0.010498928 19 1 0.001075271 -0.000409858 0.000728116 20 6 0.000282602 0.002985563 0.001086863 21 1 -0.000677961 -0.000253700 -0.000742198 22 6 0.019126599 0.006451766 0.010531532 23 1 0.001073722 0.000409539 0.000726973 ------------------------------------------------------------------- Cartesian Forces: Max 0.019126599 RMS 0.005551937 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 = 0.000006719 at pt 34 Maximum DWI gradient std dev = 0.007207360 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.03051 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348796 -0.000228 0.383044 2 6 0 -0.680120 -0.678611 -1.032616 3 6 0 -0.680040 0.678653 -1.032291 4 1 0 -2.202049 -0.000634 1.470310 5 1 0 -0.289422 -1.441335 -1.674123 6 1 0 -0.290225 1.441488 -1.674244 7 1 0 -3.390737 -0.000016 0.036672 8 8 0 -1.682267 1.166706 -0.174896 9 8 0 -1.682543 -1.166963 -0.175729 10 6 0 0.724507 -0.770042 1.451937 11 6 0 0.724819 0.770877 1.451487 12 1 0 -0.274031 -1.161110 1.729573 13 1 0 1.419698 -1.134688 2.240657 14 1 0 -0.273246 1.162487 1.730025 15 1 0 1.421108 1.135697 2.239174 16 6 0 2.039352 -0.722648 -0.675067 17 1 0 2.601997 -1.236155 -1.448655 18 6 0 1.195127 -1.378809 0.160316 19 1 0 0.986070 -2.442365 0.051858 20 6 0 2.038989 0.722313 -0.675765 21 1 0 2.601323 1.235395 -1.449846 22 6 0 1.194382 1.378759 0.159048 23 1 0 0.984944 2.442177 0.049869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291021 0.000000 3 C 2.291026 1.357265 0.000000 4 H 1.097124 3.006753 3.006817 0.000000 5 H 3.248037 1.070477 2.249195 3.952368 0.000000 6 H 3.247875 2.249117 1.070503 3.952594 2.882823 7 H 1.098004 2.991875 2.991847 1.862336 3.823921 8 O 1.455093 2.268299 1.406336 2.083160 3.315053 9 O 1.455126 1.406270 2.268261 2.083183 2.064279 10 C 3.343701 2.855581 3.200446 3.026062 3.354242 11 C 3.344142 3.200881 2.855046 3.026902 3.961314 12 H 2.732296 2.833268 3.343272 2.265211 3.415247 13 H 4.351928 3.915554 4.290605 3.872540 4.282596 14 H 2.733894 3.344754 2.833720 2.267285 4.285834 15 H 4.352898 4.290861 3.914868 3.874231 4.988076 16 C 4.571360 2.743229 3.079991 4.807642 2.633972 17 H 5.421530 3.355031 3.822515 5.755495 2.907446 18 C 3.809132 2.330218 3.028484 3.893104 2.360712 19 H 4.146691 2.657649 3.700277 4.258892 2.368111 20 C 4.571193 3.079527 2.742652 4.807774 3.331605 21 H 5.421248 3.821697 3.354349 5.755646 3.946085 22 C 3.808660 3.027638 2.328710 3.893311 3.676291 23 H 4.146103 3.699126 2.655797 4.259331 4.435969 6 7 8 9 10 6 H 0.000000 7 H 3.823394 0.000000 8 O 2.064299 2.079632 0.000000 9 O 3.314832 2.079617 2.333669 0.000000 10 C 3.961509 4.419405 3.491438 2.932700 0.000000 11 C 3.354136 4.419703 2.931871 3.492627 1.540919 12 H 4.284828 3.732012 3.320973 2.369413 1.107742 13 H 4.988684 5.411591 4.555601 3.932412 1.112806 14 H 3.415725 3.733310 2.369406 3.323304 2.192603 15 H 4.282173 5.412459 3.931874 4.557044 2.176427 16 C 3.332982 5.524005 4.203603 3.781435 2.501042 17 H 3.947862 6.296594 5.074557 4.470169 3.486498 18 C 3.677765 4.790251 3.856347 2.904960 1.503452 19 H 4.437642 5.012159 4.494089 2.966469 2.196657 20 C 2.634276 5.523699 3.781019 4.203475 2.912405 21 H 2.907555 6.296091 4.469828 5.074072 3.995568 22 C 2.359862 4.789500 2.903721 3.856095 2.551409 23 H 2.366431 5.011094 2.965023 4.493581 3.514537 11 12 13 14 15 11 C 0.000000 12 H 2.192626 0.000000 13 H 2.176425 1.769356 0.000000 14 H 1.107734 2.323597 2.898934 0.000000 15 H 1.112817 2.899744 2.270386 1.769403 0.000000 16 C 2.912190 3.365454 3.009186 3.832273 3.511193 17 H 3.995348 4.286992 3.875455 4.911671 4.540954 18 C 2.551365 2.160645 2.106620 3.328407 3.270392 19 H 3.514561 2.458495 2.586290 4.170981 4.216176 20 C 2.500921 3.831840 3.512477 3.365711 3.008244 21 H 3.486371 4.911172 4.542395 4.287196 3.874496 22 C 1.503466 3.327720 3.271281 2.160711 2.106515 23 H 2.196689 4.170144 4.216934 2.458368 2.586539 16 17 18 19 20 16 C 0.000000 17 H 1.085678 0.000000 18 C 1.356881 2.142060 0.000000 19 H 2.143652 2.513503 1.089320 0.000000 20 C 1.444962 2.179435 2.413680 3.413687 0.000000 21 H 2.179456 2.471551 3.376992 4.288365 1.085668 22 C 2.413635 3.376961 2.757568 3.828298 1.356906 23 H 3.413712 4.288422 3.828356 4.884542 2.143709 21 22 23 21 H 0.000000 22 C 2.142097 0.000000 23 H 2.513593 1.089331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715648 1.0760777 1.0050381 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9513673101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000071 0.000000 0.000200 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.190814533102E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.37D-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 -0.002274892 -0.000003652 0.001182812 2 6 -0.017237407 0.001949288 -0.014459430 3 6 -0.017288282 -0.001953513 -0.014494718 4 1 -0.000132689 0.000000990 0.000080149 5 1 0.000487553 -0.000214359 0.000730967 6 1 0.000492551 0.000216261 0.000734958 7 1 -0.000193890 -0.000000715 0.000109535 8 8 -0.002645548 0.000484740 0.001336511 9 8 -0.002637598 -0.000494196 0.001367133 10 6 0.001425103 -0.000153420 0.000181034 11 6 0.001419750 0.000149731 0.000191455 12 1 -0.000138951 0.000011393 -0.000923008 13 1 -0.000709631 0.000180493 0.000840249 14 1 -0.000142020 -0.000013525 -0.000925592 15 1 -0.000713444 -0.000180473 0.000845931 16 6 0.000617804 -0.002324987 0.000824039 17 1 -0.000612943 0.000229288 -0.000679428 18 6 0.018748927 -0.006257897 0.010565286 19 1 0.001358474 -0.000474629 0.000877899 20 6 0.000622536 0.002321640 0.000822079 21 1 -0.000614663 -0.000231420 -0.000681334 22 6 0.018810918 0.006283877 0.010596110 23 1 0.001358340 0.000475082 0.000877362 ------------------------------------------------------------------- Cartesian Forces: Max 0.018810918 RMS 0.005498231 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 = 0.000004029 at pt 34 Maximum DWI gradient std dev = 0.005232147 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28817 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350769 -0.000231 0.384042 2 6 0 -0.694493 -0.677027 -1.044643 3 6 0 -0.694452 0.677065 -1.044345 4 1 0 -2.203416 -0.000624 1.471132 5 1 0 -0.285469 -1.443960 -1.668624 6 1 0 -0.286222 1.444136 -1.668710 7 1 0 -3.392791 -0.000024 0.037859 8 8 0 -1.684071 1.166983 -0.174094 9 8 0 -1.684341 -1.167246 -0.174907 10 6 0 0.725858 -0.770170 1.452213 11 6 0 0.726165 0.771003 1.451772 12 1 0 -0.275599 -1.160910 1.720061 13 1 0 1.412405 -1.133068 2.249589 14 1 0 -0.274847 1.162266 1.720488 15 1 0 1.413779 1.134078 2.248164 16 6 0 2.039926 -0.724445 -0.674421 17 1 0 2.596333 -1.234082 -1.455248 18 6 0 1.210746 -1.383902 0.169103 19 1 0 1.000864 -2.447267 0.061237 20 6 0 2.039568 0.724107 -0.675119 21 1 0 2.595644 1.233301 -1.456458 22 6 0 1.210051 1.383873 0.167860 23 1 0 0.999741 2.447086 0.059245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289638 0.000000 3 C 2.289630 1.354091 0.000000 4 H 1.097031 3.010564 3.010624 0.000000 5 H 3.250116 1.069972 2.248497 3.952190 0.000000 6 H 3.249976 2.248439 1.069992 3.952414 2.888097 7 H 1.098022 2.985123 2.985071 1.862493 3.827857 8 O 1.455470 2.266603 1.405952 2.083217 3.317639 9 O 1.455498 1.405900 2.266558 2.083241 2.065091 10 C 3.346554 2.874084 3.216298 3.028730 3.349089 11 C 3.346995 3.216698 2.873600 3.029560 3.958072 12 H 2.727352 2.837816 3.345972 2.263782 3.400499 13 H 4.350294 3.936871 4.308762 3.868151 4.281568 14 H 2.728909 3.347395 2.838273 2.265806 4.275349 15 H 4.351256 4.309001 3.936257 3.869810 4.987479 16 C 4.574171 2.759775 3.094819 4.809706 2.629373 17 H 5.420258 3.362803 3.827609 5.755234 2.897303 18 C 3.826896 2.367020 3.057748 3.907076 2.370549 19 H 4.162407 2.689044 3.722615 4.270981 2.377750 20 C 4.574008 3.094320 2.759241 4.809839 3.330671 21 H 5.419967 3.826740 3.362137 5.755374 3.938725 22 C 3.826475 3.056919 2.365618 3.907314 3.688617 23 H 4.161824 3.721435 2.687225 4.271408 4.447195 6 7 8 9 10 6 H 0.000000 7 H 3.827369 0.000000 8 O 2.065108 2.080037 0.000000 9 O 3.317454 2.080020 2.334230 0.000000 10 C 3.958234 4.422306 3.493593 2.935004 0.000000 11 C 3.348947 4.422605 2.934192 3.494772 1.541173 12 H 4.274360 3.727512 3.315223 2.361249 1.107852 13 H 4.988024 5.409755 4.555506 3.933089 1.113037 14 H 3.400919 3.728772 2.361224 3.317503 2.192645 15 H 4.281126 5.410615 3.932568 4.556942 2.175531 16 C 3.332015 5.526893 4.206660 3.783616 2.500288 17 H 3.940500 6.294591 5.072310 4.468547 3.488155 18 C 3.690023 4.808836 3.873598 2.923493 1.502716 19 H 4.448857 5.029290 4.508554 2.984048 2.196155 20 C 2.629632 5.526594 3.783207 4.206534 2.912772 21 H 2.897353 6.294079 4.468200 5.071811 3.996294 22 C 2.369695 4.808141 2.922313 3.873396 2.554194 23 H 2.376014 5.028235 2.982610 4.508051 3.516548 11 12 13 14 15 11 C 0.000000 12 H 2.192669 0.000000 13 H 2.175528 1.769332 0.000000 14 H 1.107845 2.323177 2.897469 0.000000 15 H 1.113048 2.898252 2.267147 1.769376 0.000000 16 C 2.912564 3.359420 3.018376 3.827982 3.519612 17 H 3.996080 4.282048 3.890721 4.906268 4.552129 18 C 2.554148 2.159727 2.105234 3.331179 3.271688 19 H 3.516576 2.456780 2.585608 4.172444 4.216537 20 C 2.500179 3.827556 3.520846 3.359678 3.017494 21 H 3.488047 4.905768 4.553520 4.282260 3.889842 22 C 1.502726 3.330526 3.272543 2.159788 2.105128 23 H 2.196186 4.171623 4.217274 2.456637 2.585881 16 17 18 19 20 16 C 0.000000 17 H 1.085822 0.000000 18 C 1.354236 2.140284 0.000000 19 H 2.142185 2.513378 1.089234 0.000000 20 C 1.448553 2.180159 2.417304 3.417418 0.000000 21 H 2.180178 2.467384 3.377890 4.288742 1.085813 22 C 2.417258 3.377861 2.767775 3.838328 1.354254 23 H 3.417435 4.288799 3.838367 4.894354 2.142239 21 22 23 21 H 0.000000 22 C 2.140316 0.000000 23 H 2.513471 1.089243 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643127 1.0704913 1.0005813 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5442712110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000060 0.000000 0.000197 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.225367803999E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-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 -0.002384582 -0.000003392 0.001181154 2 6 -0.016546435 0.001342392 -0.013951345 3 6 -0.016587817 -0.001345007 -0.013982162 4 1 -0.000138409 0.000000972 0.000080738 5 1 0.000210631 -0.000159042 0.000459433 6 1 0.000215003 0.000160462 0.000463096 7 1 -0.000210924 -0.000000819 0.000126083 8 8 -0.003000202 0.000359446 0.001153445 9 8 -0.002989925 -0.000369880 0.001184514 10 6 0.001781580 -0.000176736 0.000489534 11 6 0.001777179 0.000174162 0.000500429 12 1 -0.000132864 0.000034015 -0.000976386 13 1 -0.000766440 0.000157380 0.000889601 14 1 -0.000135773 -0.000036001 -0.000978754 15 1 -0.000769996 -0.000157359 0.000895099 16 6 0.000831102 -0.001753284 0.000604739 17 1 -0.000529609 0.000199679 -0.000593937 18 6 0.017932169 -0.005771100 0.010221984 19 1 0.001575329 -0.000505833 0.000986732 20 6 0.000836518 0.001749321 0.000604539 21 1 -0.000531066 -0.000201633 -0.000595461 22 6 0.017988263 0.005795405 0.010250247 23 1 0.001576267 0.000506852 0.000986679 ------------------------------------------------------------------- Cartesian Forces: Max 0.017988263 RMS 0.005277303 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 = 0.000002425 at pt 34 Maximum DWI gradient std dev = 0.003938583 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54583 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352906 -0.000234 0.385072 2 6 0 -0.708787 -0.675878 -1.056641 3 6 0 -0.708779 0.675915 -1.056368 4 1 0 -2.204863 -0.000614 1.471977 5 1 0 -0.284171 -1.445953 -1.665425 6 1 0 -0.284879 1.446146 -1.665478 7 1 0 -3.395092 -0.000033 0.039274 8 8 0 -1.686161 1.167183 -0.173404 9 8 0 -1.686424 -1.167453 -0.174197 10 6 0 0.727555 -0.770314 1.452752 11 6 0 0.727859 0.771144 1.452321 12 1 0 -0.277157 -1.160495 1.709724 13 1 0 1.404369 -1.131682 2.259268 14 1 0 -0.276436 1.161831 1.710128 15 1 0 1.405709 1.132693 2.257901 16 6 0 2.040691 -0.725847 -0.673936 17 1 0 2.591304 -1.232220 -1.461182 18 6 0 1.226235 -1.388733 0.177907 19 1 0 1.018279 -2.452599 0.072006 20 6 0 2.040338 0.725505 -0.674633 21 1 0 2.590602 1.231420 -1.462407 22 6 0 1.225586 1.388724 0.176688 23 1 0 1.017170 2.452430 0.070016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288703 0.000000 3 C 2.288685 1.351793 0.000000 4 H 1.096941 3.014653 3.014711 0.000000 5 H 3.251815 1.069547 2.248013 3.952386 0.000000 6 H 3.251693 2.247970 1.069562 3.952604 2.892099 7 H 1.098056 2.978931 2.978861 1.862602 3.830732 8 O 1.455784 2.265445 1.405790 2.083286 3.319666 9 O 1.455809 1.405748 2.265396 2.083310 2.065826 10 C 3.349956 2.892931 3.232695 3.031812 3.347104 11 C 3.350397 3.233066 2.892494 3.032632 3.957280 12 H 2.722065 2.841466 3.348128 2.262276 3.387206 13 H 4.348552 3.958338 4.327383 3.863379 4.284058 14 H 2.723582 3.349495 2.841925 2.264249 4.265555 15 H 4.349506 4.327611 3.957788 3.865008 4.989749 16 C 4.577304 2.776435 3.109788 4.812030 2.628039 17 H 5.419563 3.371019 3.833459 5.755301 2.890633 18 C 3.844619 2.403452 3.087149 3.920959 2.383794 19 H 4.180549 2.722744 3.747473 4.284949 2.393403 20 C 4.577146 3.109259 2.775937 4.812163 3.331702 21 H 5.419264 3.832545 3.370366 5.755432 3.933683 22 C 3.844248 3.086339 2.402144 3.921226 3.702451 23 H 4.179980 3.746277 2.720964 4.285372 4.461236 6 7 8 9 10 6 H 0.000000 7 H 3.830279 0.000000 8 O 2.065841 2.080401 0.000000 9 O 3.319510 2.080381 2.334636 0.000000 10 C 3.957408 4.425774 3.496327 2.938022 0.000000 11 C 3.346930 4.426075 2.937231 3.497496 1.541458 12 H 4.264578 3.722713 3.309010 2.352708 1.108027 13 H 4.990230 5.407756 4.555662 3.933959 1.113163 14 H 3.387569 3.723936 2.352669 3.311240 2.192584 15 H 4.283602 5.408610 3.933459 4.557089 2.174763 16 C 3.333015 5.530209 4.209931 3.786310 2.499821 17 H 3.935456 6.293377 5.070721 4.467604 3.489689 18 C 3.703792 4.827460 3.890781 2.942197 1.502116 19 H 4.462879 5.049158 4.525157 3.004602 2.195692 20 C 2.628257 5.529916 3.785909 4.209808 2.913184 21 H 2.890629 6.292857 4.467254 5.070210 3.997003 22 C 2.382936 4.826821 2.941075 3.890625 2.556916 23 H 2.391627 5.048126 3.003184 4.524667 3.518794 11 12 13 14 15 11 C 0.000000 12 H 2.192611 0.000000 13 H 2.174759 1.769283 0.000000 14 H 1.108021 2.322326 2.896008 0.000000 15 H 1.113174 2.896765 2.264376 1.769326 0.000000 16 C 2.912984 3.353084 3.028745 3.823110 3.528886 17 H 3.996798 4.276431 3.906491 4.900267 4.563992 18 C 2.556869 2.158412 2.104726 3.333331 3.273557 19 H 3.518825 2.455566 2.584183 4.174187 4.216937 20 C 2.499723 3.822687 3.530068 3.353343 3.027922 21 H 3.489599 4.899766 4.565333 4.276649 3.905689 22 C 1.502124 3.332710 3.274378 2.158469 2.104624 23 H 2.195720 4.173386 4.217654 2.455408 2.584474 16 17 18 19 20 16 C 0.000000 17 H 1.085976 0.000000 18 C 1.352181 2.138813 0.000000 19 H 2.140894 2.512847 1.089161 0.000000 20 C 1.451352 2.180575 2.420659 3.420880 0.000000 21 H 2.180592 2.463640 3.378954 4.289361 1.085968 22 C 2.420613 3.378928 2.777458 3.848337 1.352194 23 H 3.420892 4.289418 3.848360 4.905029 2.140944 21 22 23 21 H 0.000000 22 C 2.138842 0.000000 23 H 2.512940 1.089167 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569694 1.0646238 0.9959839 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1146170777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000053 0.000000 0.000192 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.258364793526E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-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 -0.002432228 -0.000003093 0.001142231 2 6 -0.015581984 0.000912751 -0.013106299 3 6 -0.015614201 -0.000913952 -0.013132045 4 1 -0.000135197 0.000000928 0.000077768 5 1 -0.000027672 -0.000111486 0.000218505 6 1 -0.000023914 0.000112528 0.000221757 7 1 -0.000222595 -0.000000880 0.000141597 8 8 -0.003250863 0.000217566 0.000891798 9 8 -0.003238466 -0.000228229 0.000922850 10 6 0.002055018 -0.000179397 0.000749005 11 6 0.002051325 0.000177888 0.000759938 12 1 -0.000116013 0.000053411 -0.000993681 13 1 -0.000789886 0.000124727 0.000894723 14 1 -0.000118700 -0.000055203 -0.000995833 15 1 -0.000793180 -0.000124675 0.000899874 16 6 0.000948126 -0.001301647 0.000430905 17 1 -0.000440556 0.000167646 -0.000501825 18 6 0.016863082 -0.005119087 0.009656292 19 1 0.001720657 -0.000507036 0.001055482 20 6 0.000953906 0.001297323 0.000432387 21 1 -0.000441709 -0.000169354 -0.000502925 22 6 0.016912687 0.005140821 0.009681699 23 1 0.001722364 0.000508451 0.001055795 ------------------------------------------------------------------- Cartesian Forces: Max 0.016912687 RMS 0.004967243 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089947 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80351 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355202 -0.000237 0.386118 2 6 0 -0.722992 -0.675038 -1.068513 3 6 0 -0.723011 0.675074 -1.068262 4 1 0 -2.206321 -0.000604 1.472825 5 1 0 -0.285280 -1.447419 -1.664347 6 1 0 -0.285947 1.447626 -1.664369 7 1 0 -3.397641 -0.000043 0.040944 8 8 0 -1.688532 1.167295 -0.172873 9 8 0 -1.688785 -1.167573 -0.173644 10 6 0 0.729583 -0.770459 1.453540 11 6 0 0.729884 0.771289 1.453119 12 1 0 -0.278617 -1.159878 1.698714 13 1 0 1.395753 -1.130601 2.269460 14 1 0 -0.277926 1.161197 1.699097 15 1 0 1.397060 1.131615 2.268149 16 6 0 2.041596 -0.726943 -0.673580 17 1 0 2.586930 -1.230582 -1.466448 18 6 0 1.241616 -1.393224 0.186687 19 1 0 1.038034 -2.458194 0.084022 20 6 0 2.041249 0.726597 -0.674276 21 1 0 2.586217 1.229765 -1.467684 22 6 0 1.241011 1.393235 0.185491 23 1 0 1.036947 2.458040 0.082036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288104 0.000000 3 C 2.288081 1.350112 0.000000 4 H 1.096858 3.018862 3.018918 0.000000 5 H 3.253201 1.069196 2.247643 3.952912 0.000000 6 H 3.253094 2.247611 1.069208 3.953124 2.895045 7 H 1.098101 2.973258 2.973175 1.862667 3.832715 8 O 1.456040 2.264649 1.405786 2.083366 3.321196 9 O 1.456063 1.405752 2.264599 2.083391 2.066479 10 C 3.353882 2.912015 3.249474 3.035223 3.348050 11 C 3.354325 3.249821 2.911618 3.036034 3.958764 12 H 2.716593 2.844308 3.349730 2.260748 3.375338 13 H 4.346764 3.979784 4.346264 3.858297 4.289648 14 H 2.718072 3.351046 2.844765 2.262672 4.256487 15 H 4.347712 4.346485 3.979292 3.859898 4.994618 16 C 4.580709 2.793137 3.124816 4.814501 2.629650 17 H 5.419448 3.379728 3.840024 5.755643 2.887174 18 C 3.862290 2.439467 3.116490 3.934693 2.400141 19 H 4.200817 2.758476 3.774440 4.300507 2.414461 20 C 4.580557 3.124265 2.792671 4.814634 3.334565 21 H 5.419143 3.839072 3.379084 5.755764 3.930838 22 C 3.861963 3.115700 2.438243 3.934985 3.717631 23 H 4.200270 3.773238 2.756738 4.300931 4.477806 6 7 8 9 10 6 H 0.000000 7 H 3.832294 0.000000 8 O 2.066492 2.080733 0.000000 9 O 3.321067 2.080713 2.334869 0.000000 10 C 3.958859 4.429780 3.499628 2.941756 0.000000 11 C 3.347846 4.430085 2.940987 3.500786 1.541748 12 H 4.255521 3.717759 3.302489 2.344004 1.108253 13 H 4.995036 5.405652 4.556109 3.935034 1.113198 14 H 3.375650 3.718947 2.343953 3.304671 2.192411 15 H 4.289181 5.406501 3.934557 4.557527 2.174167 16 C 3.335847 5.533917 4.213396 3.789437 2.499582 17 H 3.932607 6.292976 5.069786 4.467332 3.491100 18 C 3.718909 4.846122 3.907852 2.961081 1.501642 19 H 4.479422 5.071447 4.543603 3.027810 2.195260 20 C 2.629831 5.533631 3.789048 4.213272 2.913631 21 H 2.887122 6.292452 4.466981 5.069262 3.997692 22 C 2.399279 4.845535 2.960016 3.907738 2.559508 23 H 2.412657 5.070447 3.026423 4.543133 3.521180 11 12 13 14 15 11 C 0.000000 12 H 2.192441 0.000000 13 H 2.174162 1.769215 0.000000 14 H 1.108248 2.321075 2.894625 0.000000 15 H 1.113209 2.895357 2.262217 1.769258 0.000000 16 C 2.913441 3.346431 3.039989 3.817702 3.538846 17 H 3.997497 4.270201 3.922487 4.893739 4.576350 18 C 2.559460 2.156800 2.104916 3.334885 3.275891 19 H 3.521213 2.454878 2.581977 4.176147 4.217350 20 C 2.499496 3.817283 3.539976 3.346691 3.039223 21 H 3.491026 4.893235 4.577639 4.270424 3.921757 22 C 1.501649 3.334292 3.276679 2.156853 2.104819 23 H 2.195287 4.175367 4.218046 2.454706 2.582281 16 17 18 19 20 16 C 0.000000 17 H 1.086131 0.000000 18 C 1.350540 2.137564 0.000000 19 H 2.139702 2.511985 1.089103 0.000000 20 C 1.453541 2.180793 2.423698 3.424083 0.000000 21 H 2.180808 2.460348 3.380084 4.290187 1.086124 22 C 2.423654 3.380062 2.786460 3.858108 1.350550 23 H 3.424090 4.290243 3.858119 4.916234 2.139748 21 22 23 21 H 0.000000 22 C 2.137590 0.000000 23 H 2.512077 1.089107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8496616 1.0585193 0.9912770 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6687366788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000053 0.000000 0.000186 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.289415138804E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002432711 -0.000002805 0.001077473 2 6 -0.014489651 0.000619669 -0.012079009 3 6 -0.014513703 -0.000619837 -0.012099578 4 1 -0.000124448 0.000000872 0.000072085 5 1 -0.000215621 -0.000074662 0.000023104 6 1 -0.000212398 0.000075425 0.000025947 7 1 -0.000229815 -0.000000907 0.000155753 8 8 -0.003422298 0.000082414 0.000586629 9 8 -0.003408116 -0.000092677 0.000617258 10 6 0.002249171 -0.000166782 0.000950534 11 6 0.002245929 0.000166197 0.000961102 12 1 -0.000091093 0.000067938 -0.000981024 13 1 -0.000784624 0.000090053 0.000866723 14 1 -0.000093525 -0.000069519 -0.000982953 15 1 -0.000787640 -0.000089956 0.000871414 16 6 0.001001891 -0.000959300 0.000293518 17 1 -0.000355013 0.000136311 -0.000414034 18 6 0.015684830 -0.004408609 0.008987019 19 1 0.001798338 -0.000483916 0.001088054 20 6 0.001007806 0.000954814 0.000296512 21 1 -0.000355840 -0.000137743 -0.000414713 22 6 0.015727968 0.004427460 0.009009553 23 1 0.001800561 0.000485560 0.001088631 ------------------------------------------------------------------- Cartesian Forces: Max 0.015727968 RMS 0.004615748 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002567468 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06120 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357650 -0.000240 0.387169 2 6 0 -0.737102 -0.674415 -1.080184 3 6 0 -0.737142 0.674451 -1.079951 4 1 0 -2.207721 -0.000594 1.473653 5 1 0 -0.288508 -1.448466 -1.665146 6 1 0 -0.289137 1.448684 -1.665138 7 1 0 -3.400443 -0.000054 0.042900 8 8 0 -1.691186 1.167321 -0.172542 9 8 0 -1.691428 -1.167607 -0.173289 10 6 0 0.731924 -0.770596 1.454559 11 6 0 0.732221 0.771425 1.454148 12 1 0 -0.279890 -1.159090 1.687193 13 1 0 1.386728 -1.129852 2.279959 14 1 0 -0.279229 1.160391 1.687554 15 1 0 1.388003 1.130868 2.278704 16 6 0 2.042613 -0.727805 -0.673333 17 1 0 2.583199 -1.229172 -1.471080 18 6 0 1.256909 -1.397331 0.195423 19 1 0 1.059811 -2.463888 0.097125 20 6 0 2.042271 0.727454 -0.674025 21 1 0 2.582478 1.228340 -1.472323 22 6 0 1.256344 1.397359 0.194248 23 1 0 1.058753 2.463754 0.095147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287752 0.000000 3 C 2.287726 1.348866 0.000000 4 H 1.096780 3.023051 3.023108 0.000000 5 H 3.254336 1.068912 2.247333 3.953704 0.000000 6 H 3.254242 2.247309 1.068920 3.953907 2.897151 7 H 1.098152 2.968074 2.967983 1.862697 3.833987 8 O 1.456245 2.264086 1.405885 2.083456 3.322306 9 O 1.456266 1.405857 2.264039 2.083482 2.067051 10 C 3.358309 2.931247 3.266505 3.038878 3.351619 11 C 3.358752 3.266834 2.930886 3.039680 3.962298 12 H 2.711103 2.846459 3.350826 2.259257 3.364816 13 H 4.345003 4.001080 4.365241 3.852975 4.297882 14 H 2.712545 3.352095 2.846912 2.261132 4.248155 15 H 4.345944 4.365461 4.000640 3.854548 5.001760 16 C 4.584356 2.809839 3.139856 4.817024 2.633851 17 H 5.419903 3.388946 3.847262 5.756194 2.886599 18 C 3.879905 2.475048 3.145647 3.948215 2.419225 19 H 4.222881 2.795920 3.803120 4.317339 2.440215 20 C 4.584209 3.139287 2.809399 4.817157 3.339084 21 H 5.419592 3.846279 3.388307 5.756305 3.930017 22 C 3.879621 3.144878 2.473898 3.948531 3.733985 23 H 4.222363 3.801921 2.794226 4.317770 4.496578 6 7 8 9 10 6 H 0.000000 7 H 3.833596 0.000000 8 O 2.067063 2.081043 0.000000 9 O 3.322200 2.081022 2.334928 0.000000 10 C 3.962358 4.434295 3.503490 2.946208 0.000000 11 C 3.351388 4.434604 2.945464 3.504636 1.542021 12 H 4.247198 3.712804 3.295839 2.335359 1.108519 13 H 5.002116 5.403507 4.556898 3.936356 1.113157 14 H 3.365079 3.713960 2.335301 3.297972 2.192128 15 H 4.297406 5.404352 3.935904 4.558305 2.173757 16 C 3.340335 5.538002 4.217055 3.792957 2.499532 17 H 3.931779 6.293396 5.069492 4.467715 3.492402 18 C 3.735204 4.864830 3.924806 2.980169 1.501276 19 H 4.498161 5.095811 4.563594 3.053324 2.194851 20 C 2.633998 5.537724 3.792581 4.216930 2.914109 21 H 2.886504 6.292868 4.467366 5.068956 3.998366 22 C 2.418360 4.864292 2.979159 3.924729 2.561919 23 H 2.438397 5.094851 3.051976 4.563149 3.523611 11 12 13 14 15 11 C 0.000000 12 H 2.192160 0.000000 13 H 2.173752 1.769137 0.000000 14 H 1.108515 2.319481 2.893366 0.000000 15 H 1.113167 2.894073 2.260720 1.769178 0.000000 16 C 2.913930 3.339477 3.051845 3.811826 3.549324 17 H 3.998183 4.263435 3.938490 4.886765 4.589026 18 C 2.561871 2.154968 2.105632 3.335883 3.278571 19 H 3.523645 2.454712 2.579009 4.178264 4.217732 20 C 2.499457 3.811408 3.550400 3.339738 3.051134 21 H 3.492342 4.886257 4.590262 4.263661 3.937826 22 C 1.501281 3.335316 3.279327 2.155018 2.105542 23 H 2.194876 4.177507 4.218408 2.454528 2.579323 16 17 18 19 20 16 C 0.000000 17 H 1.086279 0.000000 18 C 1.349197 2.136482 0.000000 19 H 2.138571 2.510876 1.089061 0.000000 20 C 1.455259 2.180891 2.426406 3.427034 0.000000 21 H 2.180904 2.457512 3.381221 4.291180 1.086273 22 C 2.426363 3.381202 2.794690 3.867465 1.349204 23 H 3.427038 4.291235 3.867466 4.927642 2.138614 21 22 23 21 H 0.000000 22 C 2.136506 0.000000 23 H 2.510965 1.089064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8424814 1.0522114 0.9864785 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2113878687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000059 0.000000 0.000181 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.318335770912E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002397717 -0.000002540 0.000995780 2 6 -0.013353088 0.000422624 -0.010974196 3 6 -0.013370273 -0.000422160 -0.010989891 4 1 -0.000108003 0.000000814 0.000064468 5 1 -0.000353243 -0.000048179 -0.000123916 6 1 -0.000350459 0.000048739 -0.000121430 7 1 -0.000233384 -0.000000909 0.000168360 8 8 -0.003537989 -0.000030446 0.000266418 9 8 -0.003522420 0.000021047 0.000296229 10 6 0.002375074 -0.000145017 0.001095826 11 6 0.002372069 0.000145165 0.001105703 12 1 -0.000060912 0.000077050 -0.000944790 13 1 -0.000756291 0.000058686 0.000816363 14 1 -0.000063076 -0.000078421 -0.000946498 15 1 -0.000759029 -0.000058538 0.000820534 16 6 0.001018216 -0.000705373 0.000186019 17 1 -0.000278500 0.000107640 -0.000336198 18 6 0.014480022 -0.003707682 0.008283832 19 1 0.001817127 -0.000442881 0.001089596 20 6 0.001024154 0.000700880 0.000190271 21 1 -0.000279004 -0.000108799 -0.000336484 22 6 0.014517074 0.003723678 0.008303657 23 1 0.001819651 0.000444620 0.001090346 ------------------------------------------------------------------- Cartesian Forces: Max 0.014517074 RMS 0.004251878 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002306858 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31891 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360246 -0.000242 0.388211 2 6 0 -0.751117 -0.673947 -1.091599 3 6 0 -0.751173 0.673983 -1.091381 4 1 0 -2.208995 -0.000583 1.474441 5 1 0 -0.293562 -1.449194 -1.667550 6 1 0 -0.294156 1.449421 -1.667513 7 1 0 -3.403502 -0.000066 0.045170 8 8 0 -1.694137 1.167268 -0.172446 9 8 0 -1.694365 -1.167561 -0.173169 10 6 0 0.734566 -0.770715 1.455791 11 6 0 0.734861 0.771544 1.455390 12 1 0 -0.280892 -1.158166 1.675318 13 1 0 1.377467 -1.129418 2.290601 14 1 0 -0.280260 1.159452 1.675659 15 1 0 1.378710 1.130438 2.289399 16 6 0 2.043727 -0.728485 -0.673179 17 1 0 2.580071 -1.227984 -1.475136 18 6 0 1.272136 -1.401030 0.204112 19 1 0 1.083285 -2.469529 0.111152 20 6 0 2.043392 0.728129 -0.673866 21 1 0 2.579346 1.227139 -1.476380 22 6 0 1.271609 1.401075 0.202958 23 1 0 1.082260 2.469416 0.109184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287578 0.000000 3 C 2.287551 1.347930 0.000000 4 H 1.096710 3.027109 3.027165 0.000000 5 H 3.255272 1.068684 2.247056 3.954676 0.000000 6 H 3.255189 2.247039 1.068690 3.954870 2.898616 7 H 1.098207 2.963361 2.963265 1.862703 3.834724 8 O 1.456406 2.263670 1.406042 2.083553 3.323075 9 O 1.456426 1.406018 2.263627 2.083579 2.067545 10 C 3.363216 2.950562 3.283696 3.042697 3.357476 11 C 3.363661 3.284012 2.950230 3.043490 3.967630 12 H 2.705761 2.848053 3.351500 2.257859 3.355536 13 H 4.343343 4.022139 4.384195 3.847479 4.308312 14 H 2.707168 3.352727 2.848499 2.259688 4.240549 15 H 4.344278 4.384417 4.021744 3.849025 5.010832 16 C 4.588231 2.826518 3.154881 4.819518 2.640287 17 H 5.420899 3.398657 3.855118 5.756880 2.888550 18 C 3.897474 2.510193 3.174549 3.961472 2.440666 19 H 4.246416 2.834741 3.833143 4.335131 2.469933 20 C 4.588089 3.154299 2.826100 4.819651 3.345071 21 H 5.420584 3.854111 3.398023 5.756983 3.931018 22 C 3.897228 3.173801 2.509108 3.961808 3.751345 23 H 4.245930 3.831956 2.833092 4.335572 4.517209 6 7 8 9 10 6 H 0.000000 7 H 3.834362 0.000000 8 O 2.067555 2.081335 0.000000 9 O 3.322988 2.081314 2.334830 0.000000 10 C 3.967657 4.439298 3.507925 2.951391 0.000000 11 C 3.357218 4.439612 2.950674 3.509056 1.542260 12 H 4.239599 3.708001 3.289245 2.326993 1.108813 13 H 5.011128 5.401394 4.558083 3.937991 1.113057 14 H 3.355752 3.709126 2.326929 3.291329 2.191748 15 H 4.307828 5.402236 3.937566 4.559477 2.173523 16 C 3.346292 5.542466 4.220929 3.796858 2.499640 17 H 3.932770 6.294621 5.069821 4.468733 3.493610 18 C 3.752508 4.883601 3.941666 2.999497 1.500993 19 H 4.518756 5.121900 4.584844 3.080795 2.194454 20 C 2.640402 5.542196 3.796497 4.220802 2.914617 21 H 2.888417 6.294094 4.468387 5.069276 3.999032 22 C 2.439798 4.883110 2.998540 3.941620 2.564113 23 H 2.468109 5.120987 3.079494 4.584428 3.526003 11 12 13 14 15 11 C 0.000000 12 H 2.191781 0.000000 13 H 2.173518 1.769055 0.000000 14 H 1.108810 2.317618 2.892255 0.000000 15 H 1.113066 2.892937 2.259857 1.769095 0.000000 16 C 2.914451 3.332254 3.064089 3.805556 3.560155 17 H 3.998862 4.256212 3.954333 4.879431 4.601863 18 C 2.564067 2.152981 2.106728 3.336383 3.281479 19 H 3.526037 2.455049 2.575352 4.180483 4.218032 20 C 2.499574 3.805137 3.561180 3.332516 3.063428 21 H 3.493561 4.878918 4.603045 4.256440 3.953729 22 C 1.500998 3.335839 3.282203 2.153028 2.106645 23 H 2.194477 4.179751 4.218690 2.454855 2.575672 16 17 18 19 20 16 C 0.000000 17 H 1.086416 0.000000 18 C 1.348076 2.135535 0.000000 19 H 2.137489 2.509603 1.089035 0.000000 20 C 1.456614 2.180925 2.428785 3.429734 0.000000 21 H 2.180936 2.455123 3.382325 4.292296 1.086410 22 C 2.428745 3.382310 2.802104 3.876270 1.348081 23 H 3.429735 4.292351 3.876263 4.938946 2.137527 21 22 23 21 H 0.000000 22 C 2.135557 0.000000 23 H 2.509688 1.089037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8354919 1.0457235 0.9815958 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7459163564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000069 0.000000 0.000177 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.345067285707E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002336689 -0.000002310 0.000904257 2 6 -0.012220721 0.000290418 -0.009860404 3 6 -0.012232394 -0.000289664 -0.009871779 4 1 -0.000087805 0.000000756 0.000055603 5 1 -0.000446326 -0.000030161 -0.000226566 6 1 -0.000443885 0.000030576 -0.000224371 7 1 -0.000233989 -0.000000892 0.000179326 8 8 -0.003616013 -0.000113411 -0.000047906 9 8 -0.003599503 0.000105172 -0.000019262 10 6 0.002446541 -0.000119578 0.001191700 11 6 0.002443622 0.000120256 0.001200664 12 1 -0.000028070 0.000081046 -0.000891173 13 1 -0.000710629 0.000033420 0.000752656 14 1 -0.000029972 -0.000082224 -0.000892670 15 1 -0.000713097 -0.000033228 0.000756292 16 6 0.001014772 -0.000519308 0.000105260 17 1 -0.000213651 0.000082710 -0.000270512 18 6 0.013295544 -0.003055835 0.007584671 19 1 0.001787852 -0.000390304 0.001065655 20 6 0.001020673 0.000514934 0.000110495 21 1 -0.000213846 -0.000083618 -0.000270457 22 6 0.013327078 0.003069219 0.007602007 23 1 0.001790508 0.000392026 0.001066510 ------------------------------------------------------------------- Cartesian Forces: Max 0.013327078 RMS 0.003892929 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002254907 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57661 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362990 -0.000245 0.389234 2 6 0 -0.765035 -0.673589 -1.102719 3 6 0 -0.765102 0.673626 -1.102512 4 1 0 -2.210080 -0.000573 1.475169 5 1 0 -0.300166 -1.449686 -1.671289 6 1 0 -0.300726 1.449920 -1.671223 7 1 0 -3.406825 -0.000078 0.047785 8 8 0 -1.697407 1.167150 -0.172614 9 8 0 -1.697620 -1.167450 -0.173313 10 6 0 0.737506 -0.770812 1.457221 11 6 0 0.737796 0.771643 1.456830 12 1 0 -0.281545 -1.157148 1.663239 13 1 0 1.368133 -1.129261 2.301257 14 1 0 -0.280940 1.158419 1.663562 15 1 0 1.369346 1.130285 2.300105 16 6 0 2.044938 -0.729023 -0.673100 17 1 0 2.577488 -1.227005 -1.478687 18 6 0 1.287319 -1.404317 0.212755 19 1 0 1.108136 -2.474984 0.125932 20 6 0 2.044610 0.728662 -0.673780 21 1 0 2.576762 1.226149 -1.479929 22 6 0 1.286827 1.404377 0.211620 23 1 0 1.107149 2.474895 0.123976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287526 0.000000 3 C 2.287499 1.347216 0.000000 4 H 1.096648 3.030943 3.030997 0.000000 5 H 3.256052 1.068504 2.246804 3.955742 0.000000 6 H 3.255978 2.246791 1.068508 3.955925 2.899605 7 H 1.098263 2.959110 2.959013 1.862693 3.835089 8 O 1.456532 2.263346 1.406225 2.083651 3.323573 9 O 1.456551 1.406204 2.263308 2.083677 2.067962 10 C 3.368596 2.969911 3.300979 3.046613 3.365294 11 C 3.369042 3.301286 2.969603 3.047397 3.974518 12 H 2.700726 2.849231 3.351856 2.256608 3.347387 13 H 4.341864 4.042907 4.403038 3.841870 4.320534 14 H 2.702100 3.353045 2.849666 2.258392 4.233652 15 H 4.342793 4.403267 4.042550 3.843390 5.021503 16 C 4.592330 2.843166 3.169881 4.821916 2.648631 17 H 5.422397 3.408824 3.863523 5.757621 2.892676 18 C 3.915012 2.544915 3.203156 3.974416 2.464100 19 H 4.271109 2.874609 3.864174 4.353586 2.502909 20 C 4.592193 3.169290 2.842766 4.822048 3.352342 21 H 5.422081 3.862499 3.408194 5.757717 3.933628 22 C 3.914801 3.202431 2.543885 3.974770 3.769558 23 H 4.270660 3.863005 2.873006 4.354041 4.539366 6 7 8 9 10 6 H 0.000000 7 H 3.834754 0.000000 8 O 2.067971 2.081612 0.000000 9 O 3.323503 2.081591 2.334600 0.000000 10 C 3.974511 4.444775 3.512956 2.957330 0.000000 11 C 3.365012 4.445093 2.956642 3.514072 1.542455 12 H 4.232707 3.703495 3.282893 2.319116 1.109127 13 H 5.021739 5.399391 4.559724 3.940025 1.112913 14 H 3.347559 3.704593 2.319051 3.284929 2.191288 15 H 4.320041 5.400230 3.939629 4.561103 2.173441 16 C 3.353532 5.547320 4.225057 3.801151 2.499879 17 H 3.935366 6.296624 5.070752 4.470358 3.494739 18 C 3.770666 4.902458 3.958477 3.019109 1.500773 19 H 4.540873 5.149383 4.607097 3.109898 2.194060 20 C 2.648717 5.547059 3.800806 4.224925 2.915152 21 H 2.892508 6.296099 4.470020 5.070198 3.999696 22 C 2.463228 4.902010 3.018205 3.958458 2.566072 23 H 2.501085 5.148520 3.108648 4.606711 3.528285 11 12 13 14 15 11 C 0.000000 12 H 2.191323 0.000000 13 H 2.173435 1.768978 0.000000 14 H 1.109125 2.315568 2.891294 0.000000 15 H 1.112921 2.891953 2.259547 1.769018 0.000000 16 C 2.914999 3.324800 3.076534 3.798965 3.571191 17 H 3.999540 4.248606 3.969896 4.871816 4.614726 18 C 2.566028 2.150891 2.108087 3.336449 3.284504 19 H 3.528318 2.455854 2.571110 4.182757 4.218202 20 C 2.499822 3.798544 3.572163 3.325063 3.075919 21 H 3.494700 4.871297 4.615855 4.248834 3.969346 22 C 1.500778 3.335926 3.285197 2.150936 2.108010 23 H 2.194081 4.182050 4.218840 2.455651 2.571432 16 17 18 19 20 16 C 0.000000 17 H 1.086538 0.000000 18 C 1.347126 2.134702 0.000000 19 H 2.136452 2.508236 1.089024 0.000000 20 C 1.457686 2.180933 2.430851 3.432182 0.000000 21 H 2.180942 2.453154 3.383370 4.293488 1.086534 22 C 2.430814 3.383358 2.808694 3.884419 1.347130 23 H 3.432182 4.293540 3.884408 4.949879 2.136487 21 22 23 21 H 0.000000 22 C 2.134722 0.000000 23 H 2.508315 1.089025 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8287340 1.0390708 0.9766279 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2744929198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000083 0.000000 0.000174 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.369625623859E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002257384 -0.000002098 0.000808642 2 6 -0.011120937 0.000201173 -0.008780508 3 6 -0.011128371 -0.000200380 -0.008788306 4 1 -0.000065666 0.000000696 0.000046072 5 1 -0.000502746 -0.000018398 -0.000292058 6 1 -0.000500567 0.000018700 -0.000290088 7 1 -0.000232200 -0.000000861 0.000188611 8 8 -0.003668299 -0.000165415 -0.000342219 9 8 -0.003651264 0.000158477 -0.000315074 10 6 0.002477343 -0.000094567 0.001246696 11 6 0.002474417 0.000095581 0.001254619 12 1 0.000005199 0.000080791 -0.000825790 13 1 -0.000652936 0.000014952 0.000682494 14 1 0.000003541 -0.000081802 -0.000827094 15 1 -0.000655145 -0.000014727 0.000685611 16 6 0.001002839 -0.000383883 0.000049767 17 1 -0.000160979 0.000061954 -0.000216906 18 6 0.012156454 -0.002473324 0.006908503 19 1 0.001721569 -0.000331912 0.001021709 20 6 0.001008686 0.000379739 0.000055686 21 1 -0.000160893 -0.000062647 -0.000216570 22 6 0.012183116 0.002484413 0.006923593 23 1 0.001724223 0.000333539 0.001022610 ------------------------------------------------------------------- Cartesian Forces: Max 0.012183116 RMS 0.003548758 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002355370 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83433 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365880 -0.000248 0.390229 2 6 0 -0.778854 -0.673313 -1.113516 3 6 0 -0.778929 0.673350 -1.113317 4 1 0 -2.210918 -0.000563 1.475819 5 1 0 -0.308075 -1.450006 -1.676114 6 1 0 -0.308601 1.450245 -1.676020 7 1 0 -3.410422 -0.000091 0.050776 8 8 0 -1.701026 1.166984 -0.173074 9 8 0 -1.701223 -1.167289 -0.173747 10 6 0 0.740744 -0.770886 1.458834 11 6 0 0.741031 0.771718 1.458453 12 1 0 -0.281779 -1.156074 1.651095 13 1 0 1.358883 -1.129330 2.311831 14 1 0 -0.281200 1.157331 1.651400 15 1 0 1.360066 1.130358 2.310726 16 6 0 2.046251 -0.729451 -0.673079 17 1 0 2.575381 -1.226215 -1.481811 18 6 0 1.302475 -1.407201 0.221354 19 1 0 1.134066 -2.480143 0.141299 20 6 0 2.045931 0.729085 -0.673751 21 1 0 2.574659 1.225349 -1.483046 22 6 0 1.302015 1.407274 0.220237 23 1 0 1.133118 2.480078 0.139356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287557 0.000000 3 C 2.287531 1.346663 0.000000 4 H 1.096594 3.034478 3.034531 0.000000 5 H 3.256706 1.068364 2.246572 3.956814 0.000000 6 H 3.256641 2.246563 1.068367 3.956986 2.900251 7 H 1.098316 2.955326 2.955231 1.862675 3.835226 8 O 1.456629 2.263078 1.406412 2.083747 3.323865 9 O 1.456648 1.406394 2.263045 2.083772 2.068308 10 C 3.374450 2.989262 3.318311 3.050573 3.374778 11 C 3.374896 3.318612 2.988972 3.051347 3.982737 12 H 2.696144 2.850126 3.352003 2.255550 3.340271 13 H 4.340649 4.063358 4.421712 3.836210 4.334200 14 H 2.697486 3.353159 2.850549 2.257290 4.227444 15 H 4.341572 4.421950 4.063032 3.837705 5.033475 16 C 4.596658 2.859783 3.184856 4.824161 2.658596 17 H 5.424351 3.419391 3.872406 5.758337 2.898647 18 C 3.932539 2.579225 3.231452 3.987009 2.489194 19 H 4.296681 2.915212 3.895912 4.372434 2.538492 20 C 4.596526 3.184262 2.859398 4.824292 3.360731 21 H 5.424036 3.871372 3.418765 5.758427 3.937633 22 C 3.932361 3.230751 2.578243 3.987378 3.788481 23 H 4.296270 3.894766 2.913654 4.372904 4.562733 6 7 8 9 10 6 H 0.000000 7 H 3.834917 0.000000 8 O 2.068316 2.081875 0.000000 9 O 3.323809 2.081855 2.334273 0.000000 10 C 3.982696 4.450723 3.518623 2.964061 0.000000 11 C 3.374470 4.451045 2.963403 3.519720 1.542604 12 H 4.226501 3.699422 3.276958 2.311925 1.109453 13 H 5.033653 5.397576 4.561892 3.942561 1.112736 14 H 3.340400 3.700494 2.311862 3.278946 2.190770 15 H 4.333696 5.398412 3.942194 4.563253 2.173479 16 C 3.361889 5.552586 4.229487 3.805864 2.500224 17 H 3.939354 6.299368 5.072263 4.472566 3.495799 18 C 3.789537 4.921428 3.975301 3.039056 1.500599 19 H 4.564197 5.177955 4.630131 3.140335 2.193664 20 C 2.658654 5.552335 3.805538 4.229350 2.915707 21 H 2.898449 6.298850 4.472239 5.071701 4.000358 22 C 2.488317 4.921021 3.038205 3.975303 2.567787 23 H 2.536672 5.177146 3.139141 4.629775 3.530404 11 12 13 14 15 11 C 0.000000 12 H 2.190806 0.000000 13 H 2.173471 1.768915 0.000000 14 H 1.109452 2.313405 2.890478 0.000000 15 H 1.112743 2.891114 2.259688 1.768953 0.000000 16 C 2.915568 3.317155 3.089023 3.792121 3.582294 17 H 4.000216 4.240682 3.985093 4.863986 4.627500 18 C 2.567746 2.148740 2.109618 3.336148 3.287552 19 H 3.530435 2.457084 2.566408 4.185045 4.218200 20 C 2.500175 3.791697 3.583216 3.317418 3.088451 21 H 3.495768 4.863461 4.628576 4.240909 3.984591 22 C 1.500604 3.335642 3.288215 2.148783 2.109549 23 H 2.193683 4.184363 4.218820 2.456874 2.566729 16 17 18 19 20 16 C 0.000000 17 H 1.086646 0.000000 18 C 1.346313 2.133967 0.000000 19 H 2.135466 2.506833 1.089025 0.000000 20 C 1.458537 2.180935 2.432624 3.434378 0.000000 21 H 2.180942 2.451565 3.384339 4.294704 1.086642 22 C 2.432591 3.384330 2.814475 3.891844 1.346316 23 H 3.434377 4.294754 3.891831 4.960222 2.135497 21 22 23 21 H 0.000000 22 C 2.133986 0.000000 23 H 2.506905 1.089026 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8222327 1.0322620 0.9715680 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.7983677995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000100 0.000000 0.000173 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.392073598990E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002166167 -0.000001906 0.000713436 2 6 -0.010070524 0.000140355 -0.007760022 3 6 -0.010074818 -0.000139674 -0.007764990 4 1 -0.000043129 0.000000637 0.000036337 5 1 -0.000530457 -0.000010913 -0.000328338 6 1 -0.000528483 0.000011128 -0.000326551 7 1 -0.000228484 -0.000000818 0.000196195 8 8 -0.003701487 -0.000189754 -0.000607674 9 8 -0.003684342 0.000184124 -0.000582277 10 6 0.002479432 -0.000072556 0.001269170 11 6 0.002476461 0.000073733 0.001275998 12 1 0.000037128 0.000077447 -0.000753422 13 1 -0.000587758 0.000002621 0.000610755 14 1 0.000035691 -0.000078319 -0.000754557 15 1 -0.000589731 -0.000002375 0.000613390 16 6 0.000989242 -0.000285688 0.000018307 17 1 -0.000119522 0.000045323 -0.000174036 18 6 0.011074581 -0.001967970 0.006263700 19 1 0.001628479 -0.000272424 0.000962871 20 6 0.000995028 0.000281863 0.000024626 21 1 -0.000119191 -0.000045839 -0.000173482 22 6 0.011097018 0.001977102 0.006276784 23 1 0.001631034 0.000273904 0.000963778 ------------------------------------------------------------------- Cartesian Forces: Max 0.011097018 RMS 0.003224596 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002553880 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.09204 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368919 -0.000250 0.391189 2 6 0 -0.792572 -0.673096 -1.123971 3 6 0 -0.792651 0.673135 -1.123777 4 1 0 -2.211458 -0.000552 1.476374 5 1 0 -0.317075 -1.450203 -1.681808 6 1 0 -0.317568 1.450446 -1.681685 7 1 0 -3.414303 -0.000105 0.054176 8 8 0 -1.705030 1.166786 -0.173847 9 8 0 -1.705208 -1.167097 -0.174494 10 6 0 0.744293 -0.770938 1.460621 11 6 0 0.744575 0.771771 1.460249 12 1 0 -0.281530 -1.154975 1.639011 13 1 0 1.349865 -1.129571 2.322249 14 1 0 -0.280977 1.156220 1.639299 15 1 0 1.351019 1.130605 2.321188 16 6 0 2.047683 -0.729793 -0.673091 17 1 0 2.573682 -1.225591 -1.484577 18 6 0 1.317617 -1.409698 0.229907 19 1 0 1.160797 -2.484923 0.157089 20 6 0 2.047371 0.729421 -0.673754 21 1 0 2.572968 1.224718 -1.485802 22 6 0 1.317186 1.409784 0.228808 23 1 0 1.159891 2.484882 0.155161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287642 0.000000 3 C 2.287617 1.346230 0.000000 4 H 1.096549 3.037655 3.037706 0.000000 5 H 3.257260 1.068258 2.246360 3.957814 0.000000 6 H 3.257203 2.246353 1.068259 3.957973 2.900649 7 H 1.098365 2.952020 2.951929 1.862655 3.835263 8 O 1.456705 2.262848 1.406590 2.083838 3.324003 9 O 1.456723 1.406574 2.262820 2.083862 2.068589 10 C 3.380789 3.008595 3.335664 3.054539 3.385671 11 C 3.381235 3.335963 3.008319 3.055303 3.992091 12 H 2.692145 2.850867 3.352049 2.254721 3.334107 13 H 4.339782 4.083483 4.440182 3.830563 4.349019 14 H 2.693456 3.353176 2.851276 2.256419 4.221907 15 H 4.340699 4.440432 4.083183 3.832032 5.046492 16 C 4.601228 2.876378 3.199815 4.826207 2.669940 17 H 5.426718 3.430299 3.881692 5.758951 2.906171 18 C 3.950076 2.613133 3.259430 3.999218 2.515654 19 H 4.322881 2.956261 3.928091 4.391437 2.576100 20 C 4.601102 3.199222 2.876006 4.826338 3.370094 21 H 5.426407 3.880654 3.429679 5.759037 3.942837 22 C 3.949928 3.258754 2.612193 3.999600 3.807990 23 H 4.322510 3.926973 2.954747 4.391923 4.587023 6 7 8 9 10 6 H 0.000000 7 H 3.834981 0.000000 8 O 2.068596 2.082125 0.000000 9 O 3.323959 2.082106 2.333883 0.000000 10 C 3.992015 4.457151 3.524974 2.971632 0.000000 11 C 3.385336 4.457477 2.971006 3.526050 1.542708 12 H 4.220965 3.695903 3.271603 2.305604 1.109784 13 H 5.046614 5.396031 4.564662 3.945707 1.112537 14 H 3.334193 3.696949 2.305545 3.273543 2.190215 15 H 4.348503 5.396864 3.945370 4.566003 2.173605 16 C 3.371219 5.558295 4.234278 3.811040 2.500649 17 H 3.944535 6.302820 5.074333 4.475338 3.496794 18 C 3.808995 4.940536 3.992203 3.059390 1.500457 19 H 4.588440 5.207346 4.653758 3.171845 2.193266 20 C 2.669970 5.558054 3.810736 4.234134 2.916272 21 H 2.905946 6.302312 4.475025 5.073766 4.001013 22 C 2.514768 4.940169 3.058589 3.992222 2.569263 23 H 2.574286 5.206593 3.170709 4.653431 3.532324 11 12 13 14 15 11 C 0.000000 12 H 2.190251 0.000000 13 H 2.173596 1.768872 0.000000 14 H 1.109783 2.311195 2.889794 0.000000 15 H 1.112543 2.890408 2.260177 1.768909 0.000000 16 C 2.916148 3.309355 3.101425 3.785082 3.593345 17 H 4.000885 4.232497 3.999860 4.855997 4.640088 18 C 2.569226 2.146562 2.111257 3.335540 3.290549 19 H 3.532353 2.458691 2.561375 4.187312 4.218004 20 C 2.500607 3.784655 3.594217 3.309619 3.100892 21 H 3.496769 4.855467 4.641111 4.232724 3.999399 22 C 1.500463 3.335049 3.291183 2.146603 2.111194 23 H 2.193283 4.186654 4.218606 2.458477 2.561693 16 17 18 19 20 16 C 0.000000 17 H 1.086739 0.000000 18 C 1.345613 2.133320 0.000000 19 H 2.134536 2.505440 1.089037 0.000000 20 C 1.459214 2.180942 2.434127 3.436323 0.000000 21 H 2.180948 2.450309 3.385220 4.295899 1.086736 22 C 2.434098 3.385214 2.819482 3.898505 1.345616 23 H 3.436322 4.295946 3.898490 4.969805 2.134564 21 22 23 21 H 0.000000 22 C 2.133337 0.000000 23 H 2.505506 1.089037 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160019 1.0253016 0.9664049 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3181121301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000119 0.000000 0.000172 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.412503524126E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002068121 -0.000001726 0.000621990 2 6 -0.009079377 0.000098494 -0.006813019 3 6 -0.009081441 -0.000097998 -0.006815883 4 1 -0.000021423 0.000000581 0.000026751 5 1 -0.000536535 -0.000006198 -0.000342718 6 1 -0.000534733 0.000006343 -0.000341094 7 1 -0.000223207 -0.000000771 0.000202045 8 8 -0.003718393 -0.000192044 -0.000839086 9 8 -0.003701521 0.000187638 -0.000815640 10 6 0.002462018 -0.000054741 0.001266434 11 6 0.002459004 0.000055944 0.001272178 12 1 0.000066432 0.000072204 -0.000677882 13 1 -0.000518792 -0.000004872 0.000540696 14 1 0.000065191 -0.000072964 -0.000678878 15 1 -0.000520556 0.000005127 0.000542898 16 6 0.000977919 -0.000214679 0.000008981 17 1 -0.000087453 0.000032449 -0.000139973 18 6 0.010054150 -0.001539996 0.005653192 19 1 0.001517386 -0.000215418 0.000893724 20 6 0.000983633 0.000211241 0.000015444 21 1 -0.000086922 -0.000032825 -0.000139267 22 6 0.010072968 0.001547485 0.005664497 23 1 0.001519776 0.000216724 0.000894609 ------------------------------------------------------------------- Cartesian Forces: Max 0.010072968 RMS 0.002922860 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002808316 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.34976 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372114 -0.000253 0.392109 2 6 0 -0.806184 -0.672925 -1.134069 3 6 0 -0.806265 0.672964 -1.133879 4 1 0 -2.211661 -0.000542 1.476818 5 1 0 -0.326983 -1.450311 -1.688181 6 1 0 -0.327443 1.450557 -1.688030 7 1 0 -3.418482 -0.000119 0.058017 8 8 0 -1.709456 1.166575 -0.174954 9 8 0 -1.709615 -1.166891 -0.175574 10 6 0 0.748171 -0.770969 1.462573 11 6 0 0.748449 0.771803 1.462208 12 1 0 -0.280745 -1.153875 1.627102 13 1 0 1.341216 -1.129940 2.332458 14 1 0 -0.280217 1.155108 1.627373 15 1 0 1.342341 1.130981 2.331438 16 6 0 2.049252 -0.730065 -0.673110 17 1 0 2.572335 -1.225108 -1.487045 18 6 0 1.332749 -1.411833 0.238409 19 1 0 1.188077 -2.489263 0.173143 20 6 0 2.048949 0.729688 -0.673763 21 1 0 2.571632 1.224229 -1.488256 22 6 0 1.332345 1.411929 0.237326 23 1 0 1.187213 2.489246 0.171230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287760 0.000000 3 C 2.287737 1.345888 0.000000 4 H 1.096513 3.040427 3.040475 0.000000 5 H 3.257735 1.068178 2.246165 3.958669 0.000000 6 H 3.257684 2.246161 1.068179 3.958817 2.900868 7 H 1.098409 2.949210 2.949124 1.862637 3.835314 8 O 1.456765 2.262645 1.406749 2.083920 3.324031 9 O 1.456781 1.406735 2.262621 2.083943 2.068812 10 C 3.387636 3.027900 3.353025 3.058490 3.397751 11 C 3.388082 3.353323 3.027635 3.059245 4.002411 12 H 2.688844 2.851573 3.352093 2.254151 3.328831 13 H 4.339351 4.103291 4.458433 3.824995 4.364753 14 H 2.690125 3.353194 2.851965 2.255808 4.217025 15 H 4.340261 4.458696 4.103012 3.826440 5.060340 16 C 4.606060 2.892967 3.214774 4.828019 2.682464 17 H 5.429463 3.441495 3.891316 5.759398 2.914998 18 C 3.967643 2.646642 3.287085 4.011014 2.543214 19 H 4.349491 2.997493 3.960477 4.410387 2.615216 20 C 4.605941 3.214185 2.892606 4.828149 3.380309 21 H 5.429158 3.890280 3.440882 5.759481 3.949063 22 C 3.967522 3.286433 2.645737 4.011408 3.827971 23 H 4.349161 3.959389 2.996022 4.410890 4.611974 6 7 8 9 10 6 H 0.000000 7 H 3.835057 0.000000 8 O 2.068817 2.082359 0.000000 9 O 3.323997 2.082341 2.333466 0.000000 10 C 4.002301 4.464077 3.532068 2.980099 0.000000 11 C 3.397388 4.464407 2.979504 3.533121 1.542772 12 H 4.216082 3.693044 3.266973 2.300322 1.110115 13 H 5.060406 5.394840 4.568117 3.949577 1.112323 14 H 3.328876 3.694068 2.300270 3.268864 2.189637 15 H 4.364221 5.395671 3.949270 4.569437 2.173793 16 C 3.381397 5.564483 4.239491 3.816731 2.501124 17 H 3.950732 6.306956 5.076954 4.478665 3.497722 18 C 3.828926 4.959805 4.009247 3.080155 1.500338 19 H 4.613344 5.237315 4.677822 3.204199 2.192870 20 C 2.682466 5.564253 3.816450 4.239340 2.916834 21 H 2.914750 6.306461 4.478370 5.076383 4.001651 22 C 2.542318 4.959474 3.079404 4.009279 2.570512 23 H 2.613408 5.236619 3.203123 4.677523 3.534024 11 12 13 14 15 11 C 0.000000 12 H 2.189673 0.000000 13 H 2.173784 1.768857 0.000000 14 H 1.110115 2.308983 2.889227 0.000000 15 H 1.112329 2.889821 2.260921 1.768893 0.000000 16 C 2.916724 3.301435 3.113624 3.777899 3.604236 17 H 4.001539 4.224104 4.014140 4.847895 4.652403 18 C 2.570478 2.144382 2.112955 3.334676 3.293442 19 H 3.534051 2.460629 2.556140 4.189524 4.217605 20 C 2.501089 3.777468 3.605061 3.301700 3.113127 21 H 3.497703 4.847359 4.653374 4.224330 4.013715 22 C 1.500344 3.334200 3.294048 2.144422 2.112897 23 H 2.192886 4.188890 4.218190 2.460412 2.556452 16 17 18 19 20 16 C 0.000000 17 H 1.086819 0.000000 18 C 1.345009 2.132752 0.000000 19 H 2.133669 2.504093 1.089057 0.000000 20 C 1.459753 2.180960 2.435387 3.438021 0.000000 21 H 2.180965 2.449337 3.386004 4.297033 1.086816 22 C 2.435361 3.385999 2.823762 3.904386 1.345012 23 H 3.438020 4.297076 3.904370 4.978509 2.133693 21 22 23 21 H 0.000000 22 C 2.132767 0.000000 23 H 2.504152 1.089057 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8100492 1.0181908 0.9611251 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8338177478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000139 0.000000 0.000173 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.431026050034E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001967182 -0.000001556 0.000536568 2 6 -0.008153175 0.000069398 -0.005946207 3 6 -0.008153757 -0.000069100 -0.005947616 4 1 -0.000001488 0.000000525 0.000017552 5 1 -0.000526833 -0.000003222 -0.000341284 6 1 -0.000525189 0.000003311 -0.000339815 7 1 -0.000216638 -0.000000716 0.000206120 8 8 -0.003719315 -0.000178668 -0.001033757 9 8 -0.003703054 0.000175344 -0.001012388 10 6 0.002431364 -0.000041300 0.001244510 11 6 0.002428332 0.000042425 0.001249221 12 1 0.000092241 0.000066071 -0.000602046 13 1 -0.000448927 -0.000008915 0.000474286 14 1 0.000091170 -0.000066741 -0.000602931 15 1 -0.000450510 0.000009171 0.000476105 16 6 0.000971015 -0.000163384 0.000018991 17 1 -0.000062621 0.000022799 -0.000112720 18 6 0.009095475 -0.001185150 0.005077495 19 1 0.001395495 -0.000163369 0.000818193 20 6 0.000976631 0.000160378 0.000025375 21 1 -0.000061934 -0.000023067 -0.000111919 22 6 0.009111217 0.001191277 0.005087229 23 1 0.001397682 0.000164492 0.000819039 ------------------------------------------------------------------- Cartesian Forces: Max 0.009111217 RMS 0.002644296 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003089744 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.60748 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375473 -0.000255 0.392983 2 6 0 -0.819686 -0.672788 -1.143800 3 6 0 -0.819768 0.672827 -1.143611 4 1 0 -2.211492 -0.000532 1.477139 5 1 0 -0.337639 -1.450354 -1.695071 6 1 0 -0.338066 1.450602 -1.694890 7 1 0 -3.422972 -0.000133 0.062331 8 8 0 -1.714344 1.166365 -0.176411 9 8 0 -1.714482 -1.166684 -0.177004 10 6 0 0.752403 -0.770983 1.464683 11 6 0 0.752675 0.771819 1.464325 12 1 0 -0.279377 -1.152788 1.615475 13 1 0 1.333069 -1.130399 2.342415 14 1 0 -0.278872 1.154009 1.615729 15 1 0 1.334166 1.131447 2.341432 16 6 0 2.050985 -0.730282 -0.673105 17 1 0 2.571299 -1.224741 -1.489257 18 6 0 1.347866 -1.413632 0.246844 19 1 0 1.215669 -2.493128 0.189307 20 6 0 2.050692 0.729900 -0.673747 21 1 0 2.570612 1.223858 -1.490450 22 6 0 1.347488 1.413737 0.245777 23 1 0 1.214848 2.493134 0.187411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287898 0.000000 3 C 2.287877 1.345615 0.000000 4 H 1.096487 3.042757 3.042801 0.000000 5 H 3.258147 1.068119 2.245986 3.959321 0.000000 6 H 3.258102 2.245984 1.068119 3.959455 2.900956 7 H 1.098446 2.946916 2.946836 1.862623 3.835476 8 O 1.456813 2.262463 1.406884 2.083994 3.323983 9 O 1.456829 1.406872 2.262443 2.084015 2.068984 10 C 3.395021 3.047177 3.370387 3.062421 3.410832 11 C 3.395465 3.370687 3.046918 3.063164 4.013555 12 H 2.686343 2.852356 3.352231 2.253864 3.324403 13 H 4.339447 4.122798 4.476463 3.819584 4.381202 14 H 2.687596 3.353307 2.852729 2.255480 4.212785 15 H 4.340349 4.476739 4.122535 3.821004 5.074839 16 C 4.611183 2.909572 3.229754 4.829575 2.696005 17 H 5.432564 3.452938 3.901228 5.759625 2.924925 18 C 3.985254 2.679744 3.314410 4.022376 2.571636 19 H 4.376323 3.038665 3.992862 4.429106 2.655377 20 C 4.611071 3.229172 2.909221 4.829705 3.391273 21 H 5.432268 3.900199 3.452334 5.759708 3.956160 22 C 3.985158 3.313783 2.678870 4.022778 3.848320 23 H 4.376032 3.991806 3.037235 4.429624 4.637354 6 7 8 9 10 6 H 0.000000 7 H 3.835245 0.000000 8 O 2.068988 2.082576 0.000000 9 O 3.323957 2.082561 2.333050 0.000000 10 C 4.013411 4.471527 3.539964 2.989521 0.000000 11 C 3.410441 4.471859 2.988957 3.540992 1.542803 12 H 4.211841 3.690943 3.263198 2.296236 1.110442 13 H 5.074850 5.394091 4.572345 3.954284 1.112101 14 H 3.324406 3.691944 2.296192 3.265040 2.189049 15 H 4.380653 5.394918 3.954007 4.573640 2.174024 16 C 3.392324 5.571192 4.245195 3.822997 2.501621 17 H 3.957797 6.311765 5.080128 4.482556 3.498577 18 C 3.849225 4.979249 4.026495 3.101388 1.500235 19 H 4.638674 5.267650 4.702193 3.237194 2.192482 20 C 2.695980 5.570974 3.822740 4.245035 2.917377 21 H 2.924657 6.311286 4.482282 5.079554 4.002260 22 C 2.570728 4.978953 3.100686 4.026535 2.571548 23 H 2.653577 5.267011 3.236178 4.701919 3.535497 11 12 13 14 15 11 C 0.000000 12 H 2.189084 0.000000 13 H 2.174014 1.768877 0.000000 14 H 1.110442 2.306797 2.888763 0.000000 15 H 1.112106 2.889337 2.261847 1.768911 0.000000 16 C 2.917280 3.293432 3.125517 3.770616 3.614872 17 H 4.002162 4.215553 4.027881 4.839718 4.664365 18 C 2.571519 2.142221 2.114677 3.333602 3.296196 19 H 3.535522 2.462849 2.550820 4.191651 4.217016 20 C 2.501591 3.770182 3.615651 3.293697 3.125053 21 H 3.498562 4.839179 4.665286 4.215779 4.027488 22 C 1.500240 3.333139 3.296776 2.142260 2.114624 23 H 2.192496 4.191041 4.217584 2.462631 2.551125 16 17 18 19 20 16 C 0.000000 17 H 1.086886 0.000000 18 C 1.344488 2.132256 0.000000 19 H 2.132869 2.502821 1.089081 0.000000 20 C 1.460182 2.180989 2.436427 3.439481 0.000000 21 H 2.180992 2.448599 3.386687 4.298073 1.086883 22 C 2.436405 3.386684 2.827369 3.909496 1.344490 23 H 3.439480 4.298112 3.909481 4.986262 2.132890 21 22 23 21 H 0.000000 22 C 2.132269 0.000000 23 H 2.502874 1.089081 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8043781 1.0109296 0.9557136 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3452659923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000161 0.000000 0.000175 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.447762559252E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001866254 -0.000001387 0.000458489 2 6 -0.007294829 0.000049033 -0.005161603 3 6 -0.007294497 -0.000048918 -0.005162087 4 1 0.000016002 0.000000472 0.000008887 5 1 -0.000505994 -0.000001336 -0.000328803 6 1 -0.000504506 0.000001380 -0.000327495 7 1 -0.000208970 -0.000000658 0.000208346 8 8 -0.003703193 -0.000155665 -0.001190571 9 8 -0.003687825 0.000153252 -0.001171343 10 6 0.002390973 -0.000031773 0.001208096 11 6 0.002387954 0.000032752 0.001211851 12 1 0.000114023 0.000059775 -0.000527950 13 1 -0.000380310 -0.000010706 0.000412692 14 1 0.000113102 -0.000060375 -0.000528749 15 1 -0.000381736 0.000010955 0.000414181 16 6 0.000969624 -0.000126314 0.000044711 17 1 -0.000042947 0.000015785 -0.000090487 18 6 0.008197179 -0.000896720 0.004536215 19 1 0.001268484 -0.000117782 0.000739526 20 6 0.000975096 0.000123759 0.000050837 21 1 -0.000042151 -0.000015972 -0.000089641 22 6 0.008210326 0.000901717 0.004544574 23 1 0.001270450 0.000118727 0.000740324 ------------------------------------------------------------------- Cartesian Forces: Max 0.008210326 RMS 0.002388659 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= -0.0000019620 Current lowest Hessian eigenvalue = 0.0000032755 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 68 Maximum DWI gradient std dev = 0.003375759 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.86519 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379007 -0.000258 0.393809 2 6 0 -0.833074 -0.672678 -1.153156 3 6 0 -0.833155 0.672718 -1.152968 4 1 0 -2.210931 -0.000522 1.477322 5 1 0 -0.348906 -1.450350 -1.702334 6 1 0 -0.349300 1.450599 -1.702125 7 1 0 -3.427788 -0.000148 0.067144 8 8 0 -1.719732 1.166169 -0.178230 9 8 0 -1.719849 -1.166491 -0.178797 10 6 0 0.757015 -0.770985 1.466946 11 6 0 0.757281 0.771822 1.466595 12 1 0 -0.277387 -1.151720 1.604232 13 1 0 1.325554 -1.130922 2.352086 14 1 0 -0.276906 1.152928 1.604470 15 1 0 1.326622 1.131976 2.351137 16 6 0 2.052915 -0.730455 -0.673043 17 1 0 2.570560 -1.224468 -1.491235 18 6 0 1.362955 -1.415126 0.255194 19 1 0 1.243354 -2.496502 0.205433 20 6 0 2.052632 0.730068 -0.673673 21 1 0 2.569892 1.223581 -1.492409 22 6 0 1.362600 1.415240 0.254142 23 1 0 1.242574 2.496530 0.203553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288047 0.000000 3 C 2.288029 1.345396 0.000000 4 H 1.096471 3.044618 3.044658 0.000000 5 H 3.258511 1.068077 2.245822 3.959716 0.000000 6 H 3.258472 2.245820 1.068077 3.959836 2.900949 7 H 1.098476 2.945160 2.945088 1.862617 3.835837 8 O 1.456854 2.262300 1.406992 2.084057 3.323887 9 O 1.456869 1.406982 2.262283 2.084076 2.069112 10 C 3.402980 3.066428 3.387751 3.066337 3.424753 11 C 3.403422 3.388053 3.066173 3.067069 4.025396 12 H 2.684734 2.853324 3.352551 2.253876 3.320794 13 H 4.340164 4.142027 4.494278 3.814412 4.398201 14 H 2.685958 3.353605 2.853678 2.255453 4.209180 15 H 4.341057 4.494568 4.141776 3.815808 5.089836 16 C 4.616633 2.926223 3.244783 4.830864 2.710431 17 H 5.436019 3.464606 3.911396 5.759604 2.935792 18 C 4.002918 2.712420 3.341393 4.033282 2.600697 19 H 4.403206 3.079554 4.025058 4.447438 2.696164 20 C 4.616528 3.244211 2.925881 4.830995 3.402904 21 H 5.435734 3.910380 3.464015 5.759687 3.964008 22 C 4.002845 3.340790 2.711575 4.033693 3.868935 23 H 4.402954 4.024035 3.078164 4.447972 4.662948 6 7 8 9 10 6 H 0.000000 7 H 3.835631 0.000000 8 O 2.069115 2.082776 0.000000 9 O 3.323867 2.082762 2.332660 0.000000 10 C 4.025217 4.479532 3.548724 2.999957 0.000000 11 C 3.424331 4.479866 2.999425 3.549724 1.542807 12 H 4.208234 3.689686 3.260389 2.293492 1.110762 13 H 5.089795 5.393873 4.577433 3.959938 1.111874 14 H 3.320756 3.690666 2.293457 3.262182 2.188457 15 H 4.397632 5.394696 3.959690 4.578701 2.174283 16 C 3.403916 5.578470 4.251457 3.829902 2.502109 17 H 3.965608 6.317253 5.083870 4.487033 3.499347 18 C 3.869793 4.998874 4.043996 3.123115 1.500141 19 H 4.664218 5.298157 4.726757 3.270647 2.192111 20 C 2.710380 5.578264 3.829671 4.251288 2.917882 21 H 2.935507 6.316793 4.486785 5.083296 4.002823 22 C 2.599776 4.998611 3.122460 4.044041 2.572393 23 H 2.694373 5.297574 3.269691 4.726507 3.536748 11 12 13 14 15 11 C 0.000000 12 H 2.188492 0.000000 13 H 2.174273 1.768937 0.000000 14 H 1.110763 2.304648 2.888387 0.000000 15 H 1.111879 2.888941 2.262898 1.768970 0.000000 16 C 2.917799 3.285384 3.137010 3.763278 3.625164 17 H 4.002738 4.206900 4.041028 4.831508 4.675899 18 C 2.572368 2.140096 2.116395 3.332355 3.298792 19 H 3.536769 2.465305 2.545522 4.193666 4.216258 20 C 2.502084 3.762840 3.625899 3.285650 3.136574 21 H 3.499335 4.830966 4.676772 4.207126 4.040663 22 C 1.500147 3.331904 3.299346 2.140134 2.116346 23 H 2.192123 4.193079 4.216810 2.465087 2.545818 16 17 18 19 20 16 C 0.000000 17 H 1.086943 0.000000 18 C 1.344039 2.131824 0.000000 19 H 2.132142 2.501645 1.089108 0.000000 20 C 1.460524 2.181025 2.437274 3.440714 0.000000 21 H 2.181028 2.448049 3.387268 4.298998 1.086940 22 C 2.437255 3.387266 2.830366 3.913863 1.344041 23 H 3.440713 4.299033 3.913849 4.993033 2.132161 21 22 23 21 H 0.000000 22 C 2.131836 0.000000 23 H 2.501691 1.089107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7989905 1.0035171 0.9501553 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8520531000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000185 0.000000 0.000177 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.462839712130E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001767363 -0.000001227 0.000388257 2 6 -0.006505282 0.000034706 -0.004458093 3 6 -0.006504464 -0.000034739 -0.004458053 4 1 0.000030579 0.000000421 0.000000834 5 1 -0.000477610 -0.000000150 -0.000308903 6 1 -0.000476286 0.000000162 -0.000307765 7 1 -0.000200338 -0.000000596 0.000208629 8 8 -0.003668406 -0.000128128 -0.001309549 9 8 -0.003654157 0.000126448 -0.001292450 10 6 0.002342191 -0.000025387 0.001160784 11 6 0.002339222 0.000026186 0.001163687 12 1 0.000131515 0.000053743 -0.000456991 13 1 -0.000314517 -0.000011131 0.000356475 14 1 0.000130724 -0.000054287 -0.000457724 15 1 -0.000315810 0.000011367 0.000357682 16 6 0.000974168 -0.000099443 0.000081988 17 1 -0.000026666 0.000010840 -0.000071858 18 6 0.007357403 -0.000666744 0.004028893 19 1 0.001140680 -0.000079379 0.000660321 20 6 0.000979430 0.000097334 0.000087723 21 1 -0.000025806 -0.000010965 -0.000071010 22 6 0.007368371 0.000670813 0.004036054 23 1 0.001142422 0.000080155 0.000661067 ------------------------------------------------------------------- Cartesian Forces: Max 0.007368371 RMS 0.002155107 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003648775 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.12290 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382730 -0.000260 0.394585 2 6 0 -0.846343 -0.672589 -1.162132 3 6 0 -0.846421 0.672629 -1.161943 4 1 0 -2.209969 -0.000511 1.477355 5 1 0 -0.360660 -1.450311 -1.709843 6 1 0 -0.361022 1.450561 -1.709606 7 1 0 -3.432942 -0.000163 0.072475 8 8 0 -1.725655 1.165995 -0.180420 9 8 0 -1.725749 -1.166320 -0.180960 10 6 0 0.762035 -0.770977 1.469356 11 6 0 0.762295 0.771816 1.469011 12 1 0 -0.274745 -1.150670 1.593475 13 1 0 1.318794 -1.131486 2.361438 14 1 0 -0.274286 1.151867 1.593696 15 1 0 1.319834 1.132548 2.360521 16 6 0 2.055082 -0.730593 -0.672888 17 1 0 2.570126 -1.224267 -1.492987 18 6 0 1.377992 -1.416348 0.263430 19 1 0 1.270918 -2.499389 0.221373 20 6 0 2.054811 0.730202 -0.673507 21 1 0 2.569480 1.223377 -1.494139 22 6 0 1.377659 1.416470 0.262392 23 1 0 1.270179 2.499438 0.219510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288205 0.000000 3 C 2.288188 1.345218 0.000000 4 H 1.096466 3.045990 3.046026 0.000000 5 H 3.258839 1.068048 2.245670 3.959810 0.000000 6 H 3.258805 2.245669 1.068048 3.959917 2.900872 7 H 1.098499 2.943961 2.943896 1.862619 3.836470 8 O 1.456891 2.262154 1.407071 2.084110 3.323764 9 O 1.456904 1.407062 2.262140 2.084127 2.069204 10 C 3.411551 3.085659 3.405123 3.070258 3.439367 11 C 3.411990 3.405427 3.085405 3.070979 4.037819 12 H 2.684098 2.854585 3.353142 2.254205 3.317993 13 H 4.341597 4.161004 4.511896 3.809577 4.415603 14 H 2.685293 3.354173 2.854918 2.255743 4.206205 15 H 4.342481 4.512198 4.160762 3.810947 5.105202 16 C 4.622452 2.942956 3.259897 4.831896 2.725633 17 H 5.439845 3.476503 3.921811 5.759325 2.947479 18 C 4.020639 2.744644 3.368015 4.043720 2.630184 19 H 4.429987 3.119948 4.056893 4.465249 2.737189 20 C 4.622355 3.259335 2.942623 4.832028 3.415132 21 H 5.439573 3.920811 3.475926 5.759411 3.972513 22 C 4.020588 3.367436 2.743823 4.044137 3.889717 23 H 4.429773 4.055904 3.118596 4.465798 4.688556 6 7 8 9 10 6 H 0.000000 7 H 3.836288 0.000000 8 O 2.069206 2.082957 0.000000 9 O 3.323749 2.082944 2.332315 0.000000 10 C 4.037609 4.488124 3.558401 3.011463 0.000000 11 C 3.438916 4.488460 3.010962 3.559373 1.542793 12 H 4.205258 3.689352 3.258647 2.292221 1.111073 13 H 5.105110 5.394278 4.583463 3.966642 1.111647 14 H 3.317913 3.690310 2.292195 3.260389 2.187864 15 H 4.415014 5.395096 3.966422 4.584702 2.174562 16 C 3.416105 5.586367 4.258349 3.837517 2.502561 17 H 3.974073 6.323443 5.088214 4.492140 3.500021 18 C 3.890528 5.018678 4.061788 3.145347 1.500055 19 H 4.689777 5.328658 4.751413 3.304385 2.191764 20 C 2.725557 5.586175 3.837313 4.258172 2.918334 21 H 2.947182 6.323006 4.491919 5.087641 4.003325 22 C 2.629249 5.018445 3.144738 4.061835 2.573068 23 H 2.735407 5.328130 3.303488 4.751183 3.537787 11 12 13 14 15 11 C 0.000000 12 H 2.187897 0.000000 13 H 2.174552 1.769040 0.000000 14 H 1.111074 2.302537 2.888084 0.000000 15 H 1.111651 2.888620 2.264034 1.769072 0.000000 16 C 2.918263 3.277340 3.148011 3.755931 3.635032 17 H 4.003253 4.198209 4.053522 4.823309 4.686932 18 C 2.573046 2.138023 2.118087 3.330970 3.301218 19 H 3.537806 2.467950 2.540341 4.195544 4.215366 20 C 2.502541 3.755492 3.635725 3.277606 3.147602 21 H 3.500012 4.822767 4.687758 4.198434 4.053180 22 C 1.500060 3.330530 3.301748 2.138061 2.118041 23 H 2.191775 4.194980 4.215901 2.467733 2.540626 16 17 18 19 20 16 C 0.000000 17 H 1.086990 0.000000 18 C 1.343653 2.131451 0.000000 19 H 2.131491 2.500582 1.089133 0.000000 20 C 1.460795 2.181066 2.437952 3.441737 0.000000 21 H 2.181068 2.447645 3.387749 4.299794 1.086988 22 C 2.437936 3.387748 2.832819 3.917528 1.343654 23 H 3.441736 4.299824 3.917516 4.998827 2.131507 21 22 23 21 H 0.000000 22 C 2.131461 0.000000 23 H 2.500622 1.089132 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7938875 0.9959530 0.9444357 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3536931617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000211 0.000000 0.000181 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.476385420636E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-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 -0.001671826 -0.000001063 0.000325753 2 6 -0.005783952 0.000024590 -0.003832408 3 6 -0.005782960 -0.000024735 -0.003832157 4 1 0.000041950 0.000000375 -0.000006576 5 1 -0.000444444 0.000000569 -0.000284323 6 1 -0.000443292 -0.000000582 -0.000283361 7 1 -0.000190845 -0.000000535 0.000206867 8 8 -0.003613382 -0.000099927 -0.001391560 9 8 -0.003600405 0.000098816 -0.001376546 10 6 0.002284908 -0.000021293 0.001105263 11 6 0.002282021 0.000021902 0.001107424 12 1 0.000144643 0.000048154 -0.000390102 13 1 -0.000252691 -0.000010779 0.000305829 14 1 0.000143966 -0.000048652 -0.000390784 15 1 -0.000253870 0.000011000 0.000306797 16 6 0.000984576 -0.000079777 0.000126481 17 1 -0.000012450 0.000007459 -0.000055826 18 6 0.006574392 -0.000486837 0.003555236 19 1 0.001015302 -0.000048288 0.000582605 20 6 0.000989565 0.000078092 0.000131731 21 1 -0.000011566 -0.000007538 -0.000055008 22 6 0.006583532 0.000490137 0.003561366 23 1 0.001016829 0.000048913 0.000583298 ------------------------------------------------------------------- Cartesian Forces: Max 0.006583532 RMS 0.001942430 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003891821 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.38061 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386657 -0.000263 0.395308 2 6 0 -0.859488 -0.672517 -1.170724 3 6 0 -0.859564 0.672556 -1.170534 4 1 0 -2.208612 -0.000502 1.477227 5 1 0 -0.372787 -1.450248 -1.717480 6 1 0 -0.373118 1.450498 -1.717218 7 1 0 -3.438445 -0.000177 0.078334 8 8 0 -1.732141 1.165850 -0.182981 9 8 0 -1.732214 -1.166176 -0.183496 10 6 0 0.767487 -0.770964 1.471908 11 6 0 0.767741 0.771803 1.471567 12 1 0 -0.271429 -1.149637 1.583306 13 1 0 1.312911 -1.132075 2.370445 14 1 0 -0.270992 1.150822 1.583509 15 1 0 1.313922 1.133145 2.369556 16 6 0 2.057532 -0.730703 -0.672607 17 1 0 2.570031 -1.224120 -1.494506 18 6 0 1.392943 -1.417332 0.271520 19 1 0 1.298156 -2.501805 0.236984 20 6 0 2.057273 0.730308 -0.673213 21 1 0 2.569410 1.223228 -1.495634 22 6 0 1.392630 1.417461 0.270496 23 1 0 1.297457 2.501873 0.235139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288368 0.000000 3 C 2.288353 1.345073 0.000000 4 H 1.096471 3.046865 3.046896 0.000000 5 H 3.259142 1.068030 2.245529 3.959568 0.000000 6 H 3.259112 2.245530 1.068030 3.959661 2.900746 7 H 1.098513 2.943332 2.943274 1.862630 3.837436 8 O 1.456924 2.262024 1.407121 2.084152 3.323628 9 O 1.456937 1.407114 2.262012 2.084167 2.069263 10 C 3.420771 3.104875 3.422506 3.074217 3.454541 11 C 3.421205 3.422811 3.104621 3.074925 4.050721 12 H 2.684510 2.856246 3.354092 2.254872 3.315997 13 H 4.343843 4.179760 4.529335 3.805184 4.433277 14 H 2.685676 3.355100 2.856556 2.256372 4.203863 15 H 4.344716 4.529648 4.179525 3.806528 5.120818 16 C 4.628693 2.959817 3.275137 4.832698 2.741525 17 H 5.444077 3.488653 3.932488 5.758808 2.959903 18 C 4.038413 2.776376 3.394251 4.053682 2.659888 19 H 4.456526 3.159646 4.088206 4.482426 2.778084 20 C 4.628605 3.274588 2.959493 4.832830 3.427902 21 H 5.443821 3.931508 3.488093 5.758898 3.981609 22 C 4.038382 3.393694 2.775577 4.054104 3.910563 23 H 4.456348 4.087250 3.158332 4.482988 4.713990 6 7 8 9 10 6 H 0.000000 7 H 3.837277 0.000000 8 O 2.069264 2.083117 0.000000 9 O 3.323617 2.083106 2.332026 0.000000 10 C 4.050481 4.497335 3.569040 3.024080 0.000000 11 C 3.454060 4.497671 3.023609 3.569981 1.542767 12 H 4.202916 3.690012 3.258057 2.292543 1.111373 13 H 5.120680 5.395401 4.590511 3.974489 1.111421 14 H 3.315877 3.690950 2.292525 3.259748 2.187271 15 H 4.432667 5.396213 3.974295 4.591720 2.174855 16 C 3.428835 5.594939 4.265943 3.845912 2.502954 17 H 3.983127 6.330374 5.093205 4.497934 3.500589 18 C 3.911329 5.038646 4.079896 3.168078 1.499973 19 H 4.715162 5.358982 4.776061 3.338240 2.191451 20 C 2.741426 5.594760 3.845736 4.265757 2.918717 21 H 2.959598 6.329961 4.497743 5.092634 4.003752 22 C 2.658940 5.038443 3.167514 4.079943 2.573596 23 H 2.776312 5.358508 3.337401 4.775850 3.538634 11 12 13 14 15 11 C 0.000000 12 H 2.187303 0.000000 13 H 2.174844 1.769189 0.000000 14 H 1.111374 2.300459 2.887842 0.000000 15 H 1.111426 2.888360 2.265220 1.769219 0.000000 16 C 2.918658 3.269359 3.158437 3.748629 3.644398 17 H 4.003692 4.189555 4.065300 4.815178 4.697391 18 C 2.573578 2.136019 2.119732 3.329476 3.303473 19 H 3.538650 2.470736 2.535357 4.197265 4.214377 20 C 2.502938 3.748190 3.645052 3.269625 3.158052 21 H 3.500583 4.814637 4.698171 4.189779 4.064980 22 C 1.499978 3.329048 3.303979 2.136057 2.119690 23 H 2.191460 4.196723 4.214896 2.470521 2.535631 16 17 18 19 20 16 C 0.000000 17 H 1.087030 0.000000 18 C 1.343321 2.131130 0.000000 19 H 2.130917 2.499640 1.089155 0.000000 20 C 1.461011 2.181108 2.438485 3.442567 0.000000 21 H 2.181110 2.447348 3.388136 4.300456 1.087028 22 C 2.438472 3.388135 2.834793 3.920548 1.343323 23 H 3.442567 4.300481 3.920537 5.003678 2.130931 21 22 23 21 H 0.000000 22 C 2.131139 0.000000 23 H 2.499675 1.089154 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7890709 0.9882378 0.9385421 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8497010272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.488525863649E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001580436 -0.000000904 0.000270411 2 6 -0.005129017 0.000017426 -0.003279827 3 6 -0.005128055 -0.000017647 -0.003279557 4 1 0.000049972 0.000000333 -0.000013335 5 1 -0.000408623 0.000000967 -0.000257147 6 1 -0.000407648 -0.000000996 -0.000256360 7 1 -0.000180588 -0.000000473 0.000202968 8 8 -0.003536981 -0.000073703 -0.001438253 9 8 -0.003525363 0.000073011 -0.001425213 10 6 0.002218258 -0.000018698 0.001043523 11 6 0.002215485 0.000019126 0.001045059 12 1 0.000153479 0.000043020 -0.000327912 13 1 -0.000195664 -0.000010019 0.000260712 14 1 0.000152902 -0.000043477 -0.000328558 15 1 -0.000196749 0.000010223 0.000261481 16 6 0.001000306 -0.000065084 0.000173979 17 1 0.000000588 0.000005212 -0.000041745 18 6 0.005846688 -0.000348746 0.003115159 19 1 0.000894702 -0.000024215 0.000507925 20 6 0.001004955 0.000063785 0.000178691 21 1 0.000001458 -0.000005257 -0.000040981 22 6 0.005854304 0.000351410 0.003120415 23 1 0.000896027 0.000024707 0.000508566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854304 RMS 0.001749193 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004088012 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.63831 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390806 -0.000265 0.395975 2 6 0 -0.872508 -0.672458 -1.178929 3 6 0 -0.872582 0.672497 -1.178739 4 1 0 -2.206886 -0.000492 1.476926 5 1 0 -0.385184 -1.450169 -1.725139 6 1 0 -0.385486 1.450418 -1.724853 7 1 0 -3.444304 -0.000192 0.084713 8 8 0 -1.739215 1.165737 -0.185908 9 8 0 -1.739265 -1.166064 -0.186398 10 6 0 0.773391 -0.770948 1.474594 11 6 0 0.773637 0.771788 1.474256 12 1 0 -0.267428 -1.148618 1.573826 13 1 0 1.308018 -1.132676 2.379078 14 1 0 -0.267012 1.149790 1.574011 15 1 0 1.308999 1.133755 2.378215 16 6 0 2.060319 -0.730790 -0.672164 17 1 0 2.570330 -1.224011 -1.495771 18 6 0 1.407767 -1.418110 0.279424 19 1 0 1.324864 -2.503779 0.252125 20 6 0 2.060072 0.730392 -0.672759 21 1 0 2.569735 1.223118 -1.496875 22 6 0 1.407473 1.418246 0.278413 23 1 0 1.324204 2.503865 0.250298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288536 0.000000 3 C 2.288523 1.344954 0.000000 4 H 1.096486 3.047240 3.047267 0.000000 5 H 3.259428 1.068019 2.245400 3.958962 0.000000 6 H 3.259402 2.245401 1.068019 3.959044 2.900587 7 H 1.098518 2.943275 2.943225 1.862649 3.838778 8 O 1.456955 2.261909 1.407143 2.084183 3.323492 9 O 1.456966 1.407137 2.261899 2.084196 2.069294 10 C 3.430672 3.124079 3.439903 3.078256 3.470148 11 C 3.431101 3.440208 3.123824 3.078951 4.063999 12 H 2.686035 2.858411 3.355486 2.255900 3.314811 13 H 4.346994 4.198323 4.546618 3.801352 4.451105 14 H 2.687172 3.356470 2.858698 2.257362 4.202159 15 H 4.347854 4.546939 4.198092 3.802668 5.136578 16 C 4.635419 2.976859 3.290554 4.833318 2.758034 17 H 5.448773 3.501104 3.943462 5.758100 2.973015 18 C 4.056233 2.807570 3.420068 4.063172 2.689605 19 H 4.482687 3.198452 4.118843 4.498871 2.818497 20 C 4.635339 3.290019 2.976546 4.833453 3.441167 21 H 5.448534 3.942504 3.500563 5.758197 3.991255 22 C 4.056220 3.419533 2.806793 4.063599 3.931367 23 H 4.482543 4.117920 3.197175 4.499446 4.739066 6 7 8 9 10 6 H 0.000000 7 H 3.838641 0.000000 8 O 2.069294 2.083256 0.000000 9 O 3.323483 2.083247 2.331801 0.000000 10 C 4.063733 4.507193 3.580670 3.037836 0.000000 11 C 3.469640 4.507528 3.037394 3.581580 1.542736 12 H 4.201216 3.691732 3.258690 2.294558 1.111659 13 H 5.136398 5.397333 4.598640 3.983556 1.111201 14 H 3.314652 3.692648 2.294547 3.260329 2.186677 15 H 4.450475 5.398137 3.983385 4.599817 2.175155 16 C 3.442062 5.604241 4.274309 3.855162 2.503271 17 H 3.992730 6.338098 5.098903 4.504489 3.501046 18 C 3.932090 5.058755 4.098328 3.191290 1.499894 19 H 4.740191 5.388965 4.800604 3.372042 2.191177 20 C 2.757915 5.604077 3.855013 4.274115 2.919023 21 H 2.972705 6.337711 4.504329 5.098336 4.004096 22 C 2.688645 5.058580 3.190768 4.098374 2.574000 23 H 2.816738 5.388543 3.371261 4.800409 3.539308 11 12 13 14 15 11 C 0.000000 12 H 2.186707 0.000000 13 H 2.175144 1.769383 0.000000 14 H 1.111659 2.298408 2.887647 0.000000 15 H 1.111205 2.888146 2.266431 1.769411 0.000000 16 C 2.918974 3.261512 3.168209 3.741437 3.653194 17 H 4.004045 4.181026 4.076301 4.807182 4.707206 18 C 2.573984 2.134100 2.121313 3.327904 3.305555 19 H 3.539321 2.473611 2.530640 4.198811 4.213332 20 C 2.503258 3.741000 3.653809 3.261777 3.167847 21 H 3.501041 4.806645 4.707942 4.181250 4.075999 22 C 1.499898 3.327488 3.306038 2.134137 2.121274 23 H 2.191185 4.198292 4.213835 2.473400 2.530903 16 17 18 19 20 16 C 0.000000 17 H 1.087063 0.000000 18 C 1.343038 2.130855 0.000000 19 H 2.130421 2.498826 1.089172 0.000000 20 C 1.461183 2.181148 2.438896 3.443226 0.000000 21 H 2.181149 2.447129 3.388435 4.300984 1.087062 22 C 2.438885 3.388434 2.836355 3.922983 1.343040 23 H 3.443225 4.301006 3.922973 5.007645 2.130432 21 22 23 21 H 0.000000 22 C 2.130863 0.000000 23 H 2.498855 1.089171 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845429 0.9803738 0.9324641 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3396640131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000266 0.000000 0.000193 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.499383323137E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.23D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-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 -0.001493598 -0.000000748 0.000221408 2 6 -0.004537642 0.000012341 -0.002794673 3 6 -0.004536846 -0.000012619 -0.002794516 4 1 0.000054625 0.000000292 -0.000019434 5 1 -0.000371786 0.000001145 -0.000228961 6 1 -0.000370990 -0.000001186 -0.000228348 7 1 -0.000169680 -0.000000413 0.000196864 8 8 -0.003438758 -0.000050996 -0.001451929 9 8 -0.003428528 0.000050611 -0.001440739 10 6 0.002141231 -0.000016932 0.000977033 11 6 0.002138593 0.000017201 0.000978056 12 1 0.000158223 0.000038264 -0.000270872 13 1 -0.000144055 -0.000009069 0.000220928 14 1 0.000157733 -0.000038686 -0.000271481 15 1 -0.000145050 0.000009255 0.000221529 16 6 0.001020301 -0.000053714 0.000220678 17 1 0.000012948 0.000003755 -0.000029249 18 6 0.005173135 -0.000244759 0.002708706 19 1 0.000780596 -0.000006577 0.000437458 20 6 0.001024555 0.000052756 0.000224837 21 1 0.000013777 -0.000003774 -0.000028555 22 6 0.005179477 0.000246896 0.002713215 23 1 0.000781740 0.000006956 0.000438045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179477 RMS 0.001573846 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004220686 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.89601 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395198 -0.000267 0.396581 2 6 0 -0.885401 -0.672410 -1.186746 3 6 0 -0.885473 0.672447 -1.186555 4 1 0 -2.204836 -0.000482 1.476442 5 1 0 -0.397757 -1.450081 -1.732719 6 1 0 -0.398034 1.450327 -1.732414 7 1 0 -3.450525 -0.000206 0.091587 8 8 0 -1.746889 1.165656 -0.189185 9 8 0 -1.746917 -1.165984 -0.189652 10 6 0 0.779754 -0.770932 1.477402 11 6 0 0.779992 0.771772 1.477066 12 1 0 -0.262743 -1.147611 1.565132 13 1 0 1.304218 -1.133278 2.387312 14 1 0 -0.262349 1.148770 1.565296 15 1 0 1.305167 1.134364 2.386473 16 6 0 2.063504 -0.730860 -0.671529 17 1 0 2.571098 -1.223929 -1.496756 18 6 0 1.422418 -1.418713 0.287101 19 1 0 1.350846 -2.505350 0.266660 20 6 0 2.063268 0.730459 -0.672112 21 1 0 2.570532 1.223035 -1.497836 22 6 0 1.422142 1.418855 0.286102 23 1 0 1.350223 2.505453 0.264851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288709 0.000000 3 C 2.288698 1.344857 0.000000 4 H 1.096511 3.047124 3.047147 0.000000 5 H 3.259701 1.068015 2.245281 3.957978 0.000000 6 H 3.259679 2.245282 1.068015 3.958047 2.900408 7 H 1.098516 2.943782 2.943739 1.862677 3.840524 8 O 1.456985 2.261807 1.407138 2.084204 3.323361 9 O 1.456995 1.407133 2.261799 2.084215 2.069300 10 C 3.441282 3.143267 3.457310 3.082430 3.486065 11 C 3.441704 3.457613 3.143011 3.083112 4.077554 12 H 2.688731 2.861180 3.357408 2.257320 3.314444 13 H 4.351138 4.216719 4.563761 3.798206 4.468976 14 H 2.689837 3.358366 2.861442 2.258746 4.201102 15 H 4.351984 4.564089 4.216491 3.799494 5.152383 16 C 4.642698 2.994145 3.306204 4.833834 2.775105 17 H 5.454005 3.513924 3.954788 5.757280 2.986791 18 C 4.074085 2.838172 3.445428 4.072209 2.719135 19 H 4.508344 3.236179 4.148656 4.514511 2.858097 20 C 4.642628 3.305683 2.993842 4.833971 3.454893 21 H 5.453783 3.953853 3.513404 5.757383 4.001431 22 C 4.074088 3.444912 2.837416 4.072640 3.952020 23 H 4.508233 4.147765 3.234938 4.515097 4.763609 6 7 8 9 10 6 H 0.000000 7 H 3.840407 0.000000 8 O 2.069300 2.083373 0.000000 9 O 3.323355 2.083366 2.331640 0.000000 10 C 4.077265 4.517717 3.593300 3.052737 0.000000 11 C 3.485533 4.518050 3.052321 3.594178 1.542704 12 H 4.200166 3.694567 3.260601 2.298342 1.111928 13 H 5.152166 5.400165 4.607894 3.993900 1.110988 14 H 3.314247 3.695461 2.298336 3.262188 2.186083 15 H 4.468328 5.400959 3.993750 4.609039 2.175459 16 C 3.455751 5.614331 4.283517 3.865339 2.503502 17 H 4.002864 6.346674 5.105376 4.511888 3.501390 18 C 3.952705 5.078973 4.117076 3.214942 1.499818 19 H 4.764689 5.418446 4.824939 3.405622 2.190947 20 C 2.774970 5.614181 3.865218 4.283314 2.919245 21 H 2.986481 6.346314 4.511760 5.104813 4.004350 22 C 2.718168 5.078824 3.214461 4.117119 2.574300 23 H 2.856354 5.418074 3.404894 4.824759 3.539832 11 12 13 14 15 11 C 0.000000 12 H 2.186112 0.000000 13 H 2.175448 1.769619 0.000000 14 H 1.111929 2.296381 2.887487 0.000000 15 H 1.110992 2.887968 2.267642 1.769646 0.000000 16 C 2.919206 3.253884 3.177258 3.734432 3.661354 17 H 4.004310 4.172725 4.086464 4.799404 4.716311 18 C 2.574287 2.132283 2.122813 3.326288 3.307464 19 H 3.539843 2.476521 2.526247 4.200172 4.212270 20 C 2.503492 3.733998 3.661933 3.254147 3.176917 21 H 3.501387 4.798872 4.717005 4.172948 4.086179 22 C 1.499822 3.325884 3.307925 2.132320 2.122775 23 H 2.190953 4.199674 4.212757 2.476314 2.526498 16 17 18 19 20 16 C 0.000000 17 H 1.087092 0.000000 18 C 1.342797 2.130622 0.000000 19 H 2.129999 2.498137 1.089183 0.000000 20 C 1.461319 2.181183 2.439205 3.443733 0.000000 21 H 2.181184 2.446963 3.388657 4.301387 1.087090 22 C 2.439196 3.388656 2.837568 3.924901 1.342798 23 H 3.443733 4.301404 3.924893 5.010803 2.130009 21 22 23 21 H 0.000000 22 C 2.130629 0.000000 23 H 2.498162 1.089183 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803073 0.9723658 0.9261943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8233058307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000296 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.509074685154E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001411533 -0.000000605 0.000177804 2 6 -0.004006205 0.000008700 -0.002370745 3 6 -0.004005647 -0.000009011 -0.002370764 4 1 0.000056017 0.000000258 -0.000024847 5 1 -0.000335199 0.000001175 -0.000200976 6 1 -0.000334573 -0.000001223 -0.000200519 7 1 -0.000158278 -0.000000355 0.000188559 8 8 -0.003319089 -0.000032517 -0.001435570 9 8 -0.003310224 0.000032340 -0.001426062 10 6 0.002053116 -0.000015495 0.000906886 11 6 0.002050636 0.000015630 0.000907509 12 1 0.000159171 0.000033803 -0.000219318 13 1 -0.000098313 -0.000008058 0.000186172 14 1 0.000158759 -0.000034189 -0.000219894 15 1 -0.000099227 0.000008227 0.000186637 16 6 0.001042939 -0.000044485 0.000263361 17 1 0.000024836 0.000002817 -0.000018156 18 6 0.004552887 -0.000167995 0.002335979 19 1 0.000674210 0.000005396 0.000372058 20 6 0.001046756 0.000043819 0.000266976 21 1 0.000025601 -0.000002818 -0.000017540 22 6 0.004558171 0.000169696 0.002339855 23 1 0.000675189 -0.000005112 0.000372594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558171 RMS 0.001414814 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 = 0.000000159 at pt 34 Maximum DWI gradient std dev = 0.004274879 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.15371 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399855 -0.000269 0.397120 2 6 0 -0.898164 -0.672370 -1.194170 3 6 0 -0.898235 0.672407 -1.193980 4 1 0 -2.202532 -0.000473 1.475765 5 1 0 -0.410421 -1.449988 -1.740132 6 1 0 -0.410675 1.450232 -1.739810 7 1 0 -3.457106 -0.000219 0.098907 8 8 0 -1.755165 1.165606 -0.192791 9 8 0 -1.755173 -1.165935 -0.193235 10 6 0 0.786576 -0.770918 1.480317 11 6 0 0.786806 0.771758 1.479982 12 1 0 -0.257390 -1.146617 1.557309 13 1 0 1.301593 -1.133868 2.395123 14 1 0 -0.257016 1.147763 1.557451 15 1 0 1.302511 1.134963 2.394304 16 6 0 2.067150 -0.730914 -0.670675 17 1 0 2.572426 -1.223863 -1.497427 18 6 0 1.436846 -1.419172 0.294505 19 1 0 1.375912 -2.506563 0.280461 20 6 0 2.066927 0.730512 -0.671247 21 1 0 2.571888 1.222969 -1.498483 22 6 0 1.436586 1.419319 0.293519 23 1 0 1.375325 2.506680 0.278671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288886 0.000000 3 C 2.288876 1.344777 0.000000 4 H 1.096545 3.046535 3.046555 0.000000 5 H 3.259966 1.068015 2.245173 3.956608 0.000000 6 H 3.259947 2.245174 1.068015 3.956667 2.900219 7 H 1.098504 2.944830 2.944793 1.862712 3.842679 8 O 1.457012 2.261718 1.407109 2.084215 3.323241 9 O 1.457021 1.407105 2.261711 2.084224 2.069284 10 C 3.452616 3.162427 3.474714 3.086806 3.502175 11 C 3.453031 3.475014 3.162168 3.087474 4.091289 12 H 2.692639 2.864636 3.359929 2.259175 3.314901 13 H 4.356349 4.234966 4.580778 3.795878 4.486787 14 H 2.693716 3.360859 2.864873 2.260564 4.200702 15 H 4.357179 4.581111 4.234740 3.797137 5.168140 16 C 4.650608 3.011737 3.322147 4.834349 2.792698 17 H 5.459860 3.527195 3.966535 5.756455 3.001235 18 C 4.091954 2.868125 3.470287 4.080827 2.748289 19 H 4.533380 3.272648 4.177508 4.529294 2.896573 20 C 4.650547 3.321640 3.011446 4.834488 3.469055 21 H 5.459657 3.965625 3.526697 5.756565 4.012139 22 C 4.091972 3.469789 2.867388 4.081261 3.972416 23 H 4.533300 4.176646 3.271442 4.529890 4.787450 6 7 8 9 10 6 H 0.000000 7 H 3.842581 0.000000 8 O 2.069283 2.083468 0.000000 9 O 3.323236 2.083462 2.331541 0.000000 10 C 4.090982 4.528919 3.606919 3.068762 0.000000 11 C 3.501621 4.529251 3.068372 3.607765 1.542675 12 H 4.199776 3.698560 3.263825 2.303938 1.112180 13 H 5.167891 5.403979 4.618295 4.005551 1.110786 14 H 3.314669 3.699432 2.303935 3.265359 2.185491 15 H 4.486123 5.404761 4.005419 4.619407 2.175763 16 C 3.469880 5.625262 4.293630 3.876512 2.503644 17 H 4.013530 6.356166 5.112698 4.520220 3.501625 18 C 3.973066 5.099260 4.136118 3.238982 1.499745 19 H 4.788488 5.447274 4.848963 3.438803 2.190762 20 C 2.792550 5.625126 3.876418 4.293420 2.919386 21 H 3.000929 6.355834 4.520123 5.112142 4.004519 22 C 2.747318 5.099136 3.238540 4.136156 2.574517 23 H 2.894848 5.446949 3.438128 4.848795 3.540230 11 12 13 14 15 11 C 0.000000 12 H 2.185518 0.000000 13 H 2.175752 1.769894 0.000000 14 H 1.112180 2.294380 2.887351 0.000000 15 H 1.110790 2.887813 2.268831 1.769918 0.000000 16 C 2.919355 3.246569 3.185524 3.727697 3.668824 17 H 4.004486 4.164762 4.095737 4.791934 4.724650 18 C 2.574506 2.130586 2.124214 3.324659 3.309201 19 H 3.540238 2.479410 2.522224 4.201340 4.211227 20 C 2.503637 3.727268 3.669369 3.246830 3.185203 21 H 3.501623 4.791411 4.725304 4.164984 4.095468 22 C 1.499748 3.324267 3.309641 2.130623 2.124179 23 H 2.190767 4.200864 4.211697 2.479208 2.522462 16 17 18 19 20 16 C 0.000000 17 H 1.087116 0.000000 18 C 1.342592 2.130425 0.000000 19 H 2.129647 2.497569 1.089188 0.000000 20 C 1.461427 2.181212 2.439430 3.444112 0.000000 21 H 2.181212 2.446832 3.388810 4.301675 1.087115 22 C 2.439423 3.388809 2.838491 3.926373 1.342593 23 H 3.444111 4.301689 3.926366 5.013244 2.129655 21 22 23 21 H 0.000000 22 C 2.130431 0.000000 23 H 2.497590 1.089187 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7763691 0.9642215 0.9197296 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3005471387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000326 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.517710474240E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001334311 -0.000000467 0.000138704 2 6 -0.003530532 0.000006084 -0.002001740 3 6 -0.003530233 -0.000006414 -0.002001960 4 1 0.000054357 0.000000229 -0.000029522 5 1 -0.000299804 0.000001108 -0.000174066 6 1 -0.000299338 -0.000001160 -0.000173751 7 1 -0.000146585 -0.000000306 0.000178126 8 8 -0.003179266 -0.000018345 -0.001392690 9 8 -0.003171698 0.000018302 -0.001384693 10 6 0.001953765 -0.000014074 0.000833927 11 6 0.001951465 0.000014108 0.000834239 12 1 0.000156737 0.000029563 -0.000173508 13 1 -0.000058740 -0.000007053 0.000156061 14 1 0.000156393 -0.000029915 -0.000174051 15 1 -0.000059579 0.000007204 0.000156418 16 6 0.001066091 -0.000036605 0.000299564 17 1 0.000036231 0.000002200 -0.000008403 18 6 0.003985293 -0.000112539 0.001997020 19 1 0.000576426 0.000012591 0.000312338 20 6 0.001069459 0.000036181 0.000302663 21 1 0.000036919 -0.000002185 -0.000007866 22 6 0.003989691 0.000113878 0.002000366 23 1 0.000577260 -0.000012385 0.000312823 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989691 RMS 0.001270580 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004241145 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.41140 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404802 -0.000271 0.397582 2 6 0 -0.910797 -0.672338 -1.201198 3 6 0 -0.910867 0.672373 -1.201009 4 1 0 -2.200069 -0.000463 1.474887 5 1 0 -0.423100 -1.449894 -1.747296 6 1 0 -0.423336 1.450135 -1.746962 7 1 0 -3.464046 -0.000232 0.106600 8 8 0 -1.764037 1.165585 -0.196690 9 8 0 -1.764025 -1.165913 -0.197112 10 6 0 0.793841 -0.770906 1.483318 11 6 0 0.794063 0.771746 1.482984 12 1 0 -0.251399 -1.145641 1.550427 13 1 0 1.300204 -1.134436 2.402486 14 1 0 -0.251044 1.146773 1.550547 15 1 0 1.301089 1.135540 2.401687 16 6 0 2.071324 -0.730958 -0.669582 17 1 0 2.574414 -1.223808 -1.497752 18 6 0 1.450998 -1.419512 0.301591 19 1 0 1.399889 -2.507468 0.293412 20 6 0 2.071113 0.730554 -0.670143 21 1 0 2.573905 1.222914 -1.498784 22 6 0 1.450754 1.419664 0.300616 23 1 0 1.399335 2.507598 0.291642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289066 0.000000 3 C 2.289057 1.344711 0.000000 4 H 1.096587 3.045500 3.045517 0.000000 5 H 3.260222 1.068019 2.245075 3.954862 0.000000 6 H 3.260207 2.245076 1.068019 3.954912 2.900029 7 H 1.098485 2.946378 2.946348 1.862753 3.845231 8 O 1.457037 2.261640 1.407059 2.084217 3.323134 9 O 1.457045 1.407055 2.261633 2.084225 2.069250 10 C 3.464682 3.181530 3.492091 3.091464 3.518358 11 C 3.465089 3.492386 3.181270 3.092118 4.105104 12 H 2.697789 2.868844 3.363105 2.261515 3.316177 13 H 4.362687 4.253070 4.597670 3.794502 4.504441 14 H 2.698835 3.364006 2.869056 2.262868 4.200958 15 H 4.363499 4.598004 4.252845 3.795730 5.183759 16 C 4.659232 3.029702 3.338445 4.834993 2.810781 17 H 5.466436 3.541011 3.978787 5.755766 3.016368 18 C 4.109824 2.897365 3.494596 4.089085 2.776888 19 H 4.557692 3.307693 4.205268 4.543198 2.933640 20 C 4.659179 3.337950 3.029424 4.835135 3.483635 21 H 5.466252 3.977900 3.540537 5.755884 4.023394 22 C 4.109857 3.494115 2.896649 4.089521 3.992447 23 H 4.557640 4.204435 3.306523 4.543804 4.810435 6 7 8 9 10 6 H 0.000000 7 H 3.845150 0.000000 8 O 2.069249 2.083542 0.000000 9 O 3.323129 2.083537 2.331499 0.000000 10 C 4.104784 4.540804 3.621486 3.085864 0.000000 11 C 3.517787 4.541132 3.085496 3.622300 1.542652 12 H 4.200047 3.703741 3.268372 2.311351 1.112411 13 H 5.183485 5.408844 4.629836 4.018508 1.110598 14 H 3.315913 3.704590 2.311349 3.269854 2.184902 15 H 4.503765 5.409613 4.018390 4.630914 2.176060 16 C 3.484429 5.637086 4.304706 3.888742 2.503704 17 H 4.024747 6.366639 5.120949 4.529577 3.501762 18 C 3.993066 5.119575 4.155414 3.263341 1.499675 19 H 4.811435 5.475308 4.872571 3.471417 2.190620 20 C 2.810625 5.636964 3.888673 4.304489 2.919452 21 H 3.016070 6.366334 4.529512 5.120399 4.004608 22 C 2.775918 5.119474 3.262935 4.155448 2.574668 23 H 2.931939 5.475028 3.470791 4.872414 3.540523 11 12 13 14 15 11 C 0.000000 12 H 2.184928 0.000000 13 H 2.176049 1.770199 0.000000 14 H 1.112411 2.292414 2.887228 0.000000 15 H 1.110602 2.887672 2.269976 1.770221 0.000000 16 C 2.919427 3.239667 3.192964 3.721322 3.675563 17 H 4.004582 4.157250 4.104078 4.784871 4.732177 18 C 2.574658 2.129027 2.125504 3.323050 3.310765 19 H 3.540530 2.482219 2.518600 4.202314 4.210236 20 C 2.503699 3.720900 3.676076 3.239925 3.192661 21 H 3.501762 4.784359 4.732793 4.157470 4.103824 22 C 1.499678 3.322671 3.311185 2.129064 2.125470 23 H 2.190624 4.201859 4.210689 2.482023 2.518826 16 17 18 19 20 16 C 0.000000 17 H 1.087137 0.000000 18 C 1.342419 2.130258 0.000000 19 H 2.129359 2.497111 1.089186 0.000000 20 C 1.461512 2.181233 2.439589 3.444382 0.000000 21 H 2.181234 2.446722 3.388907 4.301864 1.087137 22 C 2.439583 3.388906 2.839176 3.927468 1.342420 23 H 3.444381 4.301875 3.927463 5.015067 2.129366 21 22 23 21 H 0.000000 22 C 2.130263 0.000000 23 H 2.497129 1.089186 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727351 0.9559519 0.9130707 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7715574181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000355 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.525394288020E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001261948 -0.000000350 0.000103313 2 6 -0.003106156 0.000004187 -0.001681522 3 6 -0.003106092 -0.000004523 -0.001681901 4 1 0.000049960 0.000000199 -0.000033377 5 1 -0.000266279 0.000000986 -0.000148847 6 1 -0.000265946 -0.000001038 -0.000148648 7 1 -0.000134862 -0.000000253 0.000165725 8 8 -0.003021440 -0.000008173 -0.001327301 9 8 -0.003015050 0.000008209 -0.001320596 10 6 0.001843737 -0.000012510 0.000758843 11 6 0.001841625 0.000012465 0.000758944 12 1 0.000151419 0.000025514 -0.000133619 13 1 -0.000025503 -0.000006094 0.000130162 14 1 0.000151132 -0.000025833 -0.000134126 15 1 -0.000026265 0.000006225 0.000130431 16 6 0.001087262 -0.000029594 0.000327614 17 1 0.000046973 0.000001771 0.000000023 18 6 0.003469806 -0.000073469 0.001691721 19 1 0.000487847 0.000015959 0.000258697 20 6 0.001090182 0.000029368 0.000330247 21 1 0.000047577 -0.000001745 0.000000481 22 6 0.003473468 0.000074517 0.001694603 23 1 0.000488552 -0.000015818 0.000259132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473468 RMS 0.001139738 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004118870 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.66908 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410066 -0.000272 0.397955 2 6 0 -0.923296 -0.672311 -1.207822 3 6 0 -0.923366 0.672345 -1.207635 4 1 0 -2.197569 -0.000454 1.473805 5 1 0 -0.435728 -1.449802 -1.754141 6 1 0 -0.435950 1.450041 -1.753797 7 1 0 -3.471340 -0.000244 0.114565 8 8 0 -1.773481 1.165588 -0.200840 9 8 0 -1.773451 -1.165916 -0.201243 10 6 0 0.801521 -0.770898 1.486378 11 6 0 0.801734 0.771736 1.486044 12 1 0 -0.244815 -1.144689 1.544531 13 1 0 1.300079 -1.134972 2.409382 14 1 0 -0.244479 1.145807 1.544626 15 1 0 1.300930 1.136085 2.408600 16 6 0 2.076091 -0.730992 -0.668234 17 1 0 2.577167 -1.223759 -1.497699 18 6 0 1.464828 -1.419759 0.308316 19 1 0 1.422626 -2.508117 0.305416 20 6 0 2.075892 0.730587 -0.668784 21 1 0 2.576686 1.222867 -1.498708 22 6 0 1.464598 1.419914 0.307353 23 1 0 1.422104 2.508258 0.303665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289245 0.000000 3 C 2.289237 1.344657 0.000000 4 H 1.096635 3.044057 3.044071 0.000000 5 H 3.260470 1.068025 2.244987 3.952762 0.000000 6 H 3.260457 2.244988 1.068025 3.952803 2.899843 7 H 1.098459 2.948374 2.948348 1.862800 3.848145 8 O 1.457060 2.261571 1.406990 2.084212 3.323040 9 O 1.457067 1.406987 2.261565 2.084217 2.069199 10 C 3.477474 3.200536 3.509401 3.096496 3.534496 11 C 3.477872 3.509689 3.200275 3.097136 4.118901 12 H 2.704189 2.873834 3.366966 2.264404 3.318249 13 H 4.370190 4.271021 4.614425 3.794203 4.521843 14 H 2.705203 3.367836 2.874021 2.265721 4.201860 15 H 4.370983 4.614757 4.270796 3.795400 5.199153 16 C 4.668652 3.048102 3.355153 4.835927 2.829332 17 H 5.473839 3.555470 3.991627 5.755381 3.032226 18 C 4.127685 2.925832 3.518307 4.097066 2.804772 19 H 4.581198 3.341171 4.231825 4.556239 2.969054 20 C 4.668608 3.354670 3.047836 4.836071 3.498618 21 H 5.473673 3.990763 3.555020 5.755507 4.035225 22 C 4.127731 3.517841 2.925136 4.097503 4.012015 23 H 4.581173 4.231018 3.340035 4.556852 4.832426 6 7 8 9 10 6 H 0.000000 7 H 3.848077 0.000000 8 O 2.069198 2.083595 0.000000 9 O 3.323036 2.083591 2.331505 0.000000 10 C 4.118573 4.553364 3.636938 3.103963 0.000000 11 C 3.533912 4.553688 3.103616 3.637721 1.542634 12 H 4.200967 3.710124 3.274220 2.320539 1.112619 13 H 5.198861 5.414816 4.642479 4.032729 1.110426 14 H 3.317954 3.710949 2.320537 3.275650 2.184323 15 H 4.521158 5.415570 4.032623 4.643523 2.176346 16 C 3.499386 5.649846 4.316791 3.902078 2.503692 17 H 4.036542 6.378152 5.130202 4.540046 3.501816 18 C 4.012608 5.139875 4.174915 3.287939 1.499609 19 H 4.833392 5.502431 4.895662 3.503300 2.190519 20 C 2.829173 5.649737 3.902035 4.316568 2.919452 21 H 3.031939 6.377874 4.540011 5.129658 4.004628 22 C 2.803807 5.139796 3.287568 4.174943 2.574768 23 H 2.967380 5.502194 3.502721 4.895515 3.540734 11 12 13 14 15 11 C 0.000000 12 H 2.184347 0.000000 13 H 2.176336 1.770525 0.000000 14 H 1.112620 2.290496 2.887112 0.000000 15 H 1.110430 2.887537 2.271057 1.770546 0.000000 16 C 2.919433 3.233277 3.199549 3.715396 3.681542 17 H 4.004608 4.150301 4.111462 4.778313 4.738862 18 C 2.574760 2.127621 2.126669 3.321494 3.312158 19 H 3.540738 2.484895 2.515396 4.203099 4.209323 20 C 2.503689 3.714984 3.682024 3.233530 3.199263 21 H 3.501817 4.777813 4.739441 4.150517 4.111221 22 C 1.499612 3.321128 3.312558 2.127657 2.126637 23 H 2.190522 4.202664 4.209758 2.484705 2.515610 16 17 18 19 20 16 C 0.000000 17 H 1.087157 0.000000 18 C 1.342271 2.130118 0.000000 19 H 2.129128 2.496751 1.089180 0.000000 20 C 1.461579 2.181249 2.439695 3.444565 0.000000 21 H 2.181249 2.446627 3.388958 4.301972 1.087156 22 C 2.439690 3.388957 2.839673 3.928256 1.342272 23 H 3.444564 4.301980 3.928252 5.016375 2.129134 21 22 23 21 H 0.000000 22 C 2.130123 0.000000 23 H 2.496766 1.089179 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694138 0.9475720 0.9062234 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2367965321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000384 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.532222503866E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001194415 -0.000000242 0.000071014 2 6 -0.002728506 0.000002799 -0.001404298 3 6 -0.002728627 -0.000003135 -0.001404807 4 1 0.000043219 0.000000174 -0.000036308 5 1 -0.000235062 0.000000835 -0.000125690 6 1 -0.000234845 -0.000000886 -0.000125585 7 1 -0.000123404 -0.000000210 0.000151607 8 8 -0.002848515 -0.000001454 -0.001243721 9 8 -0.002843175 0.000001531 -0.001238133 10 6 0.001724266 -0.000010798 0.000682326 11 6 0.001722358 0.000010692 0.000682275 12 1 0.000143778 0.000021663 -0.000099743 13 1 0.000001391 -0.000005197 0.000108004 14 1 0.000143542 -0.000021949 -0.000100211 15 1 0.000000702 0.000005311 0.000108205 16 6 0.001103820 -0.000023227 0.000346659 17 1 0.000056807 0.000001451 0.000007114 18 6 0.003005861 -0.000046772 0.001419693 19 1 0.000408831 0.000016471 0.000211326 20 6 0.001106313 0.000023158 0.000348876 21 1 0.000057328 -0.000001415 0.000007502 22 6 0.003008908 0.000047577 0.001422185 23 1 0.000409424 -0.000016378 0.000211713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008908 RMS 0.001021031 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003920639 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.92677 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415680 -0.000273 0.398223 2 6 0 -0.935657 -0.672290 -1.214032 3 6 0 -0.935728 0.672322 -1.213848 4 1 0 -2.195184 -0.000445 1.472515 5 1 0 -0.448247 -1.449715 -1.760602 6 1 0 -0.448459 1.449950 -1.760254 7 1 0 -3.478982 -0.000256 0.122673 8 8 0 -1.783467 1.165611 -0.205188 9 8 0 -1.783419 -1.165939 -0.205573 10 6 0 0.809572 -0.770892 1.489461 11 6 0 0.809776 0.771730 1.489127 12 1 0 -0.237699 -1.143769 1.539629 13 1 0 1.301204 -1.135468 2.415792 14 1 0 -0.237381 1.144874 1.539700 15 1 0 1.302021 1.136588 2.415025 16 6 0 2.081511 -0.731018 -0.666624 17 1 0 2.580786 -1.223715 -1.497239 18 6 0 1.478295 -1.419933 0.314642 19 1 0 1.444006 -2.508561 0.316397 20 6 0 2.081323 0.730613 -0.667165 21 1 0 2.580332 1.222825 -1.498227 22 6 0 1.478079 1.420092 0.313690 23 1 0 1.443516 2.508712 0.314666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289420 0.000000 3 C 2.289413 1.344612 0.000000 4 H 1.096687 3.042256 3.042267 0.000000 5 H 3.260705 1.068034 2.244910 3.950344 0.000000 6 H 3.260694 2.244910 1.068034 3.950378 2.899665 7 H 1.098426 2.950748 2.950727 1.862850 3.851364 8 O 1.457081 2.261510 1.406908 2.084199 3.322958 9 O 1.457086 1.406905 2.261505 2.084204 2.069137 10 C 3.490975 3.219383 3.526588 3.102005 3.550468 11 C 3.491365 3.526868 3.219121 3.102631 4.132575 12 H 2.711824 2.879598 3.371508 2.267916 3.321062 13 H 4.378868 4.288789 4.631011 3.795100 4.538899 14 H 2.712806 3.372345 2.879760 2.269199 4.203373 15 H 4.379640 4.631339 4.288565 3.796263 5.214237 16 C 4.678954 3.066987 3.372321 4.837331 2.848331 17 H 5.482177 3.570665 4.005140 5.755495 3.048849 18 C 4.145535 2.953470 3.541373 4.104883 2.831800 19 H 4.603845 3.372967 4.257089 4.568475 3.002616 20 C 4.678919 3.371849 3.066734 4.837478 3.513994 21 H 5.482028 4.004298 3.570239 5.755628 4.047666 22 C 4.145593 3.540920 2.952794 4.105321 4.031030 23 H 4.603844 4.256307 3.371866 4.569094 4.853312 6 7 8 9 10 6 H 0.000000 7 H 3.851309 0.000000 8 O 2.069136 2.083629 0.000000 9 O 3.322955 2.083625 2.331550 0.000000 10 C 4.132243 4.566584 3.653182 3.122948 0.000000 11 C 3.549875 4.566903 3.122621 3.653934 1.542623 12 H 4.202502 3.717701 3.281314 2.331409 1.112803 13 H 5.213930 5.421926 4.656147 4.048134 1.110273 14 H 3.320740 3.718503 2.331405 3.282692 2.183757 15 H 4.538208 5.422664 4.048037 4.657157 2.176616 16 C 3.514740 5.663575 4.329917 3.916556 2.503622 17 H 4.048949 6.390756 5.140524 4.551706 3.501804 18 C 4.031601 5.160129 4.194563 3.312690 1.499548 19 H 4.854247 5.528557 4.918148 3.534312 2.190452 20 C 2.848172 5.663480 3.916535 4.329689 2.919402 21 H 3.048577 6.390503 4.551699 5.139988 4.004595 22 C 2.830844 5.160070 3.312352 4.194586 2.574830 23 H 3.000972 5.528360 3.533778 4.918009 3.540880 11 12 13 14 15 11 C 0.000000 12 H 2.183779 0.000000 13 H 2.176606 1.770863 0.000000 14 H 1.112804 2.288643 2.886995 0.000000 15 H 1.110277 2.887402 2.272057 1.770882 0.000000 16 C 2.919387 3.227484 3.205269 3.709999 3.686749 17 H 4.004580 4.144010 4.117880 4.772345 4.744691 18 C 2.574824 2.126381 2.127701 3.320022 3.313380 19 H 3.540884 2.487386 2.512616 4.203703 4.208505 20 C 2.503621 3.709597 3.687203 3.227731 3.205000 21 H 3.501805 4.771859 4.745236 4.144223 4.117652 22 C 1.499551 3.319669 3.313760 2.126416 2.127671 23 H 2.190454 4.203288 4.208923 2.487202 2.512818 16 17 18 19 20 16 C 0.000000 17 H 1.087174 0.000000 18 C 1.342147 2.130001 0.000000 19 H 2.128945 2.496472 1.089170 0.000000 20 C 1.461631 2.181258 2.439762 3.444680 0.000000 21 H 2.181258 2.446540 3.388975 4.302016 1.087174 22 C 2.439758 3.388974 2.840025 3.928802 1.342148 23 H 3.444679 4.302022 3.928799 5.017274 2.128949 21 22 23 21 H 0.000000 22 C 2.130005 0.000000 23 H 2.496485 1.089169 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664157 0.9391007 0.8991977 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6970367247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000410 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.538284149796E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131646 -0.000000155 0.000041357 2 6 -0.002393073 0.000001774 -0.001164759 3 6 -0.002393366 -0.000002107 -0.001165381 4 1 0.000034607 0.000000153 -0.000038207 5 1 -0.000206401 0.000000673 -0.000104784 6 1 -0.000206268 -0.000000723 -0.000104746 7 1 -0.000112519 -0.000000172 0.000136108 8 8 -0.002664005 0.000002474 -0.001146475 9 8 -0.002659584 -0.000002375 -0.001141829 10 6 0.001597210 -0.000009004 0.000605067 11 6 0.001595504 0.000008855 0.000604924 12 1 0.000134410 0.000018062 -0.000071835 13 1 0.000022095 -0.000004363 0.000089112 14 1 0.000134215 -0.000018317 -0.000072262 15 1 0.000021480 0.000004460 0.000089263 16 6 0.001113284 -0.000017473 0.000356537 17 1 0.000065468 0.000001181 0.000012892 18 6 0.002592615 -0.000029207 0.001180212 19 1 0.000339516 0.000015057 0.000170250 20 6 0.001115389 0.000017528 0.000358392 21 1 0.000065909 -0.000001140 0.000013215 22 6 0.002595146 0.000029820 0.001182360 23 1 0.000340012 -0.000015001 0.000170591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664005 RMS 0.000913360 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003672723 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.18445 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421678 -0.000274 0.398369 2 6 0 -0.947872 -0.672273 -1.219815 3 6 0 -0.947945 0.672304 -1.219634 4 1 0 -2.193087 -0.000436 1.471023 5 1 0 -0.460606 -1.449633 -1.766624 6 1 0 -0.460812 1.449866 -1.766274 7 1 0 -3.486968 -0.000266 0.130770 8 8 0 -1.793950 1.165648 -0.209676 9 8 0 -1.793885 -1.165976 -0.210043 10 6 0 0.817937 -0.770890 1.492524 11 6 0 0.818133 0.771726 1.492189 12 1 0 -0.230126 -1.142891 1.535688 13 1 0 1.303524 -1.135916 2.421704 14 1 0 -0.229824 1.143982 1.535733 15 1 0 1.304307 1.137044 2.420951 16 6 0 2.087633 -0.731037 -0.664755 17 1 0 2.585364 -1.223675 -1.496354 18 6 0 1.491371 -1.420054 0.320538 19 1 0 1.463961 -2.508850 0.326309 20 6 0 2.087455 0.730633 -0.665287 21 1 0 2.584935 1.222787 -1.497322 22 6 0 1.491167 1.420215 0.319596 23 1 0 1.463500 2.509008 0.324597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289587 0.000000 3 C 2.289582 1.344576 0.000000 4 H 1.096741 3.040154 3.040164 0.000000 5 H 3.260926 1.068043 2.244841 3.947660 0.000000 6 H 3.260917 2.244842 1.068043 3.947689 2.899499 7 H 1.098386 2.953419 2.953402 1.862903 3.854820 8 O 1.457099 2.261456 1.406815 2.084182 3.322889 9 O 1.457103 1.406813 2.261451 2.084185 2.069067 10 C 3.505158 3.237992 3.543579 3.108107 3.566148 11 C 3.505539 3.543850 3.237731 3.108718 4.146019 12 H 2.720656 2.886077 3.376684 2.272136 3.324526 13 H 4.388701 4.306322 4.647377 3.797289 4.555509 14 H 2.721606 3.377487 2.886213 2.273386 4.205432 15 H 4.389452 4.647700 4.306098 3.798419 5.228919 16 C 4.690217 3.086395 3.389984 4.839410 2.867755 17 H 5.491553 3.586680 4.019400 5.756321 3.066274 18 C 4.163386 2.980230 3.563755 4.112683 2.857855 19 H 4.625618 3.403007 4.281001 4.580013 3.034183 20 C 4.690189 3.389522 3.086156 4.839559 3.529748 21 H 5.491420 4.018580 3.586277 5.756461 4.060748 22 C 4.163454 3.563313 2.979575 4.113121 4.049415 23 H 4.625640 4.280242 3.401941 4.580637 4.873011 6 7 8 9 10 6 H 0.000000 7 H 3.854774 0.000000 8 O 2.069066 2.083644 0.000000 9 O 3.322885 2.083642 2.331624 0.000000 10 C 4.145687 4.580442 3.670098 3.142681 0.000000 11 C 3.565550 4.580757 3.142371 3.670820 1.542617 12 H 4.204587 3.726447 3.289558 2.343811 1.112962 13 H 5.228604 5.430184 4.670728 4.064596 1.110141 14 H 3.324180 3.727226 2.343803 3.290885 2.183210 15 H 4.554816 5.430904 4.064506 4.671704 2.176865 16 C 3.530474 5.678298 4.344099 3.932190 2.503512 17 H 4.062002 6.404489 5.151970 4.564619 3.501743 18 C 4.049967 5.180316 4.214299 3.337511 1.499493 19 H 4.873919 5.553641 4.939960 3.564344 2.190413 20 C 2.867600 5.678215 3.932191 4.343866 2.919315 21 H 3.066019 6.404261 4.564639 5.151441 4.004524 22 C 2.856913 5.180276 3.337203 4.214317 2.574867 23 H 3.032573 5.553482 3.563852 4.939828 3.540980 11 12 13 14 15 11 C 0.000000 12 H 2.183231 0.000000 13 H 2.176856 1.771202 0.000000 14 H 1.112962 2.286873 2.886873 0.000000 15 H 1.110144 2.887261 2.272960 1.771219 0.000000 16 C 2.919304 3.222356 3.210137 3.705193 3.691193 17 H 4.004513 4.138452 4.123347 4.767036 4.749671 18 C 2.574862 2.125314 2.128595 3.318658 3.314434 19 H 3.540982 2.489653 2.510253 4.204141 4.207797 20 C 2.503512 3.704803 3.691621 3.222597 3.209884 21 H 3.501745 4.766565 4.750184 4.138660 4.123132 22 C 1.499495 3.318319 3.314796 2.125349 2.128566 23 H 2.190415 4.203745 4.208197 2.489476 2.510443 16 17 18 19 20 16 C 0.000000 17 H 1.087191 0.000000 18 C 1.342041 2.129902 0.000000 19 H 2.128801 2.496261 1.089157 0.000000 20 C 1.461670 2.181262 2.439799 3.444744 0.000000 21 H 2.181262 2.446461 3.388968 4.302014 1.087191 22 C 2.439796 3.388966 2.840268 3.929165 1.342042 23 H 3.444743 4.302019 3.929163 5.017859 2.128805 21 22 23 21 H 0.000000 22 C 2.129905 0.000000 23 H 2.496272 1.089157 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637533 0.9305600 0.8920081 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1533594274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000433 0.000000 0.000233 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.543660875462E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-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 -0.001073480 -0.000000081 0.000014079 2 6 -0.002095606 0.000001008 -0.000958150 3 6 -0.002095970 -0.000001332 -0.000958800 4 1 0.000024639 0.000000135 -0.000038985 5 1 -0.000180374 0.000000517 -0.000086160 6 1 -0.000180312 -0.000000565 -0.000086175 7 1 -0.000102499 -0.000000139 0.000119628 8 8 -0.002471847 0.000004304 -0.001040099 9 8 -0.002468202 -0.000004200 -0.001036227 10 6 0.001464864 -0.000007255 0.000527894 11 6 0.001463354 0.000007069 0.000527699 12 1 0.000123900 0.000014766 -0.000049719 13 1 0.000036932 -0.000003593 0.000073036 14 1 0.000123739 -0.000014991 -0.000050103 15 1 0.000036391 0.000003674 0.000073149 16 6 0.001113637 -0.000012394 0.000357746 17 1 0.000072695 0.000000947 0.000017394 18 6 0.002228799 -0.000018173 0.000972052 19 1 0.000279786 0.000012563 0.000135294 20 6 0.001115399 0.000012542 0.000359292 21 1 0.000073065 -0.000000902 0.000017663 22 6 0.002230893 0.000018633 0.000973903 23 1 0.000280198 -0.000012532 0.000135593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471847 RMS 0.000815770 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412177 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.44213 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428100 -0.000274 0.398371 2 6 0 -0.959931 -0.672259 -1.225155 3 6 0 -0.960006 0.672288 -1.224978 4 1 0 -2.191476 -0.000427 1.469337 5 1 0 -0.472762 -1.449559 -1.772155 6 1 0 -0.472963 1.449788 -1.771807 7 1 0 -3.495300 -0.000276 0.138681 8 8 0 -1.804876 1.165695 -0.214237 9 8 0 -1.804797 -1.166022 -0.214588 10 6 0 0.826547 -0.770890 1.495515 11 6 0 0.826734 0.771725 1.495178 12 1 0 -0.222182 -1.142063 1.532626 13 1 0 1.306933 -1.136310 2.427107 14 1 0 -0.221897 1.143140 1.532646 15 1 0 1.307681 1.137446 2.426366 16 6 0 2.094493 -0.731051 -0.662636 17 1 0 2.590975 -1.223637 -1.495033 18 6 0 1.504044 -1.420136 0.325982 19 1 0 1.482473 -2.509027 0.335138 20 6 0 2.094325 0.730648 -0.663159 21 1 0 2.590571 1.222752 -1.495982 22 6 0 1.503852 1.420299 0.325050 23 1 0 1.482038 2.509192 0.333445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289743 0.000000 3 C 2.289739 1.344548 0.000000 4 H 1.096795 3.037820 3.037829 0.000000 5 H 3.261129 1.068053 2.244782 3.944774 0.000000 6 H 3.261121 2.244783 1.068053 3.944797 2.899347 7 H 1.098343 2.956300 2.956286 1.862956 3.858427 8 O 1.457114 2.261408 1.406717 2.084161 3.322829 9 O 1.457118 1.406715 2.261403 2.084163 2.068992 10 C 3.519986 3.256267 3.560284 3.114926 3.581405 11 C 3.520356 3.560544 3.256007 3.115522 4.159118 12 H 2.730620 2.893155 3.382401 2.277160 3.328502 13 H 4.399638 4.323544 4.663451 3.800845 4.571569 14 H 2.731539 3.383170 2.893268 2.278376 4.207937 15 H 4.400367 4.663765 4.323320 3.801942 5.243106 16 C 4.702512 3.106346 3.408160 4.842381 2.887574 17 H 5.502064 3.603579 4.034468 5.758088 3.084529 18 C 4.181268 3.006080 3.585423 4.120643 2.882847 19 H 4.646549 3.431263 4.303538 4.591011 3.063674 20 C 4.702491 3.407707 3.106121 4.842531 3.545858 21 H 5.501947 4.033668 3.603200 5.758234 4.074497 22 C 4.181345 3.584991 3.005446 4.121081 4.067107 23 H 4.646592 4.302799 3.430230 4.591639 4.891473 6 7 8 9 10 6 H 0.000000 7 H 3.858389 0.000000 8 O 2.068991 2.083644 0.000000 9 O 3.322826 2.083642 2.331717 0.000000 10 C 4.158790 4.594911 3.687547 3.162997 0.000000 11 C 3.580806 4.595220 3.162702 3.688240 1.542616 12 H 4.207120 3.736317 3.298818 2.357541 1.113094 13 H 5.242787 5.439570 4.686074 4.081948 1.110030 14 H 3.328134 3.737072 2.357527 3.300095 2.182688 15 H 4.570876 5.440271 4.081862 4.687016 2.177090 16 C 3.546569 5.694026 4.359333 3.948975 2.503377 17 H 4.075724 6.419376 5.164577 4.578829 3.501652 18 C 4.067645 5.200435 4.234065 3.362323 1.499443 19 H 4.892358 5.577693 4.961054 3.593328 2.190396 20 C 2.887426 5.693954 3.948996 4.359097 2.919205 21 H 3.084294 6.419170 4.578873 5.164055 4.004429 22 C 2.881923 5.200413 3.362043 4.234078 2.574887 23 H 3.062100 5.577568 3.592874 4.960929 3.541047 11 12 13 14 15 11 C 0.000000 12 H 2.182707 0.000000 13 H 2.177081 1.771531 0.000000 14 H 1.113094 2.285204 2.886742 0.000000 15 H 1.110033 2.887112 2.273757 1.771547 0.000000 16 C 2.919198 3.217933 3.214188 3.701016 3.694901 17 H 4.004421 4.133671 4.127902 4.762429 4.753833 18 C 2.574883 2.124423 2.129351 3.317423 3.315328 19 H 3.541049 2.491670 2.508287 4.204430 4.207203 20 C 2.503377 3.700639 3.695304 3.218167 3.213948 21 H 3.501655 4.761974 4.754317 4.133872 4.127699 22 C 1.499446 3.317097 3.315671 2.124456 2.129323 23 H 2.190397 4.204053 4.207585 2.491500 2.508467 16 17 18 19 20 16 C 0.000000 17 H 1.087207 0.000000 18 C 1.341951 2.129819 0.000000 19 H 2.128690 2.496103 1.089144 0.000000 20 C 1.461700 2.181263 2.439816 3.444773 0.000000 21 H 2.181263 2.446390 3.388945 4.301983 1.087207 22 C 2.439814 3.388944 2.840435 3.929397 1.341952 23 H 3.444772 4.301986 3.929396 5.018219 2.128693 21 22 23 21 H 0.000000 22 C 2.129822 0.000000 23 H 2.496112 1.089143 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614413 0.9219744 0.8846724 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6071232818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000452 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.548427019458E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001019678 -0.000000024 -0.000010935 2 6 -0.001832053 0.000000429 -0.000780170 3 6 -0.001832474 -0.000000743 -0.000780840 4 1 0.000013858 0.000000120 -0.000038602 5 1 -0.000156945 0.000000373 -0.000069745 6 1 -0.000156929 -0.000000420 -0.000069795 7 1 -0.000093579 -0.000000112 0.000102618 8 8 -0.002276123 0.000004704 -0.000928919 9 8 -0.002273134 -0.000004598 -0.000925688 10 6 0.001329792 -0.000005670 0.000451713 11 6 0.001328474 0.000005456 0.000451503 12 1 0.000112780 0.000011834 -0.000033052 13 1 0.000046403 -0.000002888 0.000059364 14 1 0.000112646 -0.000012031 -0.000033392 15 1 0.000045930 0.000002954 0.000059448 16 6 0.001103592 -0.000008117 0.000351251 17 1 0.000078295 0.000000742 0.000020700 18 6 0.001912423 -0.000011597 0.000793488 19 1 0.000229286 0.000009690 0.000106127 20 6 0.001105056 0.000008331 0.000352534 21 1 0.000078601 -0.000000695 0.000020924 22 6 0.001914152 0.000011936 0.000795082 23 1 0.000229626 -0.000009674 0.000106386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276123 RMS 0.000727435 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003174539 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.69981 # 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 -2.434988 -0.000274 0.398208 2 6 0 -0.971820 -0.672249 -1.230032 3 6 0 -0.971899 0.672276 -1.229859 4 1 0 -2.190563 -0.000419 1.467473 5 1 0 -0.484672 -1.449493 -1.777150 6 1 0 -0.484873 1.449718 -1.776806 7 1 0 -3.503984 -0.000285 0.146214 8 8 0 -1.816188 1.165746 -0.218804 9 8 0 -1.816095 -1.166072 -0.219139 10 6 0 0.835321 -0.770893 1.498376 11 6 0 0.835499 0.771725 1.498037 12 1 0 -0.213965 -1.141292 1.530313 13 1 0 1.311278 -1.136650 2.431999 14 1 0 -0.213695 1.142356 1.530307 15 1 0 1.311992 1.137792 2.431269 16 6 0 2.102111 -0.731061 -0.660286 17 1 0 2.597677 -1.223603 -1.493276 18 6 0 1.516321 -1.420192 0.330964 19 1 0 1.499584 -2.509129 0.342903 20 6 0 2.101953 0.730660 -0.660801 21 1 0 2.597295 1.222721 -1.494207 22 6 0 1.516140 1.420357 0.330043 23 1 0 1.499175 2.509298 0.341230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289885 0.000000 3 C 2.289881 1.344525 0.000000 4 H 1.096846 3.035329 3.035336 0.000000 5 H 3.261311 1.068064 2.244732 3.941759 0.000000 6 H 3.261305 2.244732 1.068064 3.941779 2.899211 7 H 1.098295 2.959297 2.959285 1.863008 3.862095 8 O 1.457128 2.261364 1.406617 2.084137 3.322779 9 O 1.457131 1.406615 2.261360 2.084139 2.068916 10 C 3.535413 3.274095 3.576597 3.122589 3.596102 11 C 3.535774 3.576846 3.273835 3.123171 4.171752 12 H 2.741628 2.900663 3.388516 2.283086 3.332803 13 H 4.411595 4.340354 4.679137 3.805815 4.586965 14 H 2.742516 3.389250 2.900753 2.284270 4.210746 15 H 4.412301 4.679442 4.340130 3.806878 5.256695 16 C 4.715902 3.126840 3.426851 4.846468 2.907744 17 H 5.513797 3.621409 4.050385 5.761029 3.103624 18 C 4.199230 3.031002 3.606360 4.128971 2.906712 19 H 4.666719 3.457758 4.324713 4.601681 3.091071 20 C 4.715888 3.426406 3.126628 4.846619 3.562292 21 H 5.513695 4.049603 3.621052 5.761181 4.088925 22 C 4.199316 3.605937 3.030389 4.129407 4.084060 23 H 4.666780 4.323994 3.456758 4.602311 4.908687 6 7 8 9 10 6 H 0.000000 7 H 3.862065 0.000000 8 O 2.068915 2.083631 0.000000 9 O 3.322775 2.083630 2.331819 0.000000 10 C 4.171431 4.609961 3.705371 3.183713 0.000000 11 C 3.595504 4.610265 3.183432 3.706036 1.542618 12 H 4.209959 3.747246 3.308920 2.372343 1.113202 13 H 5.256377 5.450036 4.702003 4.099983 1.109940 14 H 3.332417 3.747978 2.372324 3.310149 2.182195 15 H 4.586275 5.450718 4.099901 4.702912 2.177288 16 C 3.562990 5.710760 4.375598 3.966886 2.503231 17 H 4.090128 6.435425 5.178366 4.594357 3.501546 18 C 4.084587 5.220511 4.253815 3.387062 1.499400 19 H 4.909552 5.600775 4.981422 3.621245 2.190394 20 C 2.907607 5.710699 3.966925 4.375358 2.919085 21 H 3.103409 6.435241 4.594424 5.177851 4.004322 22 C 2.905809 5.220504 3.386809 4.253823 2.574897 23 H 3.089535 5.600681 3.620829 4.981302 3.541093 11 12 13 14 15 11 C 0.000000 12 H 2.182213 0.000000 13 H 2.177280 1.771843 0.000000 14 H 1.113202 2.283649 2.886600 0.000000 15 H 1.109943 2.886953 2.274442 1.771857 0.000000 16 C 2.919080 3.214222 3.217475 3.697479 3.697921 17 H 4.004317 4.129672 4.131606 4.758532 4.757229 18 C 2.574894 2.123703 2.129973 3.316328 3.316069 19 H 3.541094 2.493425 2.506687 4.204592 4.206721 20 C 2.503232 3.697115 3.698300 3.214448 3.217249 21 H 3.501549 4.758095 4.757685 4.129868 4.131414 22 C 1.499402 3.316016 3.316395 2.123735 2.129947 23 H 2.190395 4.204233 4.207085 2.493263 2.506857 16 17 18 19 20 16 C 0.000000 17 H 1.087223 0.000000 18 C 1.341875 2.129749 0.000000 19 H 2.128603 2.495984 1.089131 0.000000 20 C 1.461721 2.181261 2.439821 3.444779 0.000000 21 H 2.181261 2.446324 3.388915 4.301935 1.087223 22 C 2.439818 3.388914 2.840549 3.929542 1.341875 23 H 3.444778 4.301938 3.929541 5.018427 2.128606 21 22 23 21 H 0.000000 22 C 2.129751 0.000000 23 H 2.495992 1.089131 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7594965 0.9133699 0.8772107 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0599107798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000466 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.552649813200E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000969863 0.000000026 -0.000033670 2 6 -0.001598707 -0.000000010 -0.000627042 3 6 -0.001599132 -0.000000293 -0.000627694 4 1 0.000002800 0.000000105 -0.000037081 5 1 -0.000135996 0.000000249 -0.000055397 6 1 -0.000136010 -0.000000294 -0.000055467 7 1 -0.000085906 -0.000000089 0.000085546 8 8 -0.002080881 0.000004246 -0.000816895 9 8 -0.002078428 -0.000004146 -0.000814182 10 6 0.001194642 -0.000004339 0.000377508 11 6 0.001193500 0.000004104 0.000377302 12 1 0.000101497 0.000009309 -0.000021328 13 1 0.000051157 -0.000002244 0.000047743 14 1 0.000101385 -0.000009482 -0.000021624 15 1 0.000050749 0.000002296 0.000047808 16 6 0.001082749 -0.000004707 0.000338331 17 1 0.000082172 0.000000573 0.000022935 18 6 0.001640692 -0.000007876 0.000642285 19 1 0.000187406 0.000006942 0.000082265 20 6 0.001083957 0.000004966 0.000339398 21 1 0.000082425 -0.000000524 0.000023121 22 6 0.001642108 0.000008125 0.000643649 23 1 0.000187685 -0.000006937 0.000082488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080881 RMS 0.000647631 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002976924 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.95750 # 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 -2.442390 -0.000274 0.397854 2 6 0 -0.983525 -0.672241 -1.234421 3 6 0 -0.983607 0.672266 -1.234254 4 1 0 -2.190569 -0.000410 1.465451 5 1 0 -0.496297 -1.449435 -1.781562 6 1 0 -0.496500 1.449656 -1.781224 7 1 0 -3.513032 -0.000292 0.153172 8 8 0 -1.827825 1.165798 -0.223306 9 8 0 -1.827719 -1.166123 -0.223626 10 6 0 0.844174 -0.770896 1.501040 11 6 0 0.844344 0.771726 1.500700 12 1 0 -0.205577 -1.140583 1.528569 13 1 0 1.316365 -1.136934 2.436381 14 1 0 -0.205321 1.141634 1.528538 15 1 0 1.317046 1.138083 2.435662 16 6 0 2.110494 -0.731068 -0.657728 17 1 0 2.605502 -1.223571 -1.491093 18 6 0 1.528230 -1.420232 0.335485 19 1 0 1.515392 -2.509183 0.349655 20 6 0 2.110344 0.730668 -0.658236 21 1 0 2.605142 1.222695 -1.492007 22 6 0 1.528059 1.420398 0.334573 23 1 0 1.515006 2.509357 0.348000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290011 0.000000 3 C 2.290008 1.344508 0.000000 4 H 1.096894 3.032758 3.032763 0.000000 5 H 3.261472 1.068075 2.244690 3.938695 0.000000 6 H 3.261467 2.244690 1.068075 3.938712 2.899091 7 H 1.098246 2.962319 2.962310 1.863058 3.865734 8 O 1.457139 2.261324 1.406518 2.084112 3.322736 9 O 1.457142 1.406516 2.261320 2.084113 2.068843 10 C 3.551391 3.291347 3.592399 3.131227 3.610090 11 C 3.551742 3.592636 3.291089 3.131794 4.183792 12 H 2.753571 2.908377 3.394840 2.290016 3.337195 13 H 4.424458 4.356630 4.694320 3.812214 4.601570 14 H 2.754429 3.395539 2.908445 2.291168 4.213676 15 H 4.425142 4.694615 4.356406 3.813245 5.269576 16 C 4.730441 3.147854 3.446039 4.851896 2.928210 17 H 5.526825 3.640187 4.067170 5.765377 3.123547 18 C 4.217345 3.054997 3.626562 4.137896 2.929411 19 H 4.686256 3.482562 4.344581 4.612276 3.116415 20 C 4.730433 3.445602 3.147656 4.852048 3.579007 21 H 5.526736 4.066406 3.639852 5.765534 4.104027 22 C 4.217438 3.626147 3.054405 4.138330 4.100243 23 H 4.686333 4.343879 3.481594 4.612907 4.924673 6 7 8 9 10 6 H 0.000000 7 H 3.865709 0.000000 8 O 2.068842 2.083609 0.000000 9 O 3.322733 2.083608 2.331921 0.000000 10 C 4.183481 4.625562 3.723403 3.204635 0.000000 11 C 3.609497 4.625859 3.204368 3.724041 1.542623 12 H 4.212920 3.759154 3.319661 2.387924 1.113285 13 H 5.269261 5.461509 4.718309 4.118465 1.109870 14 H 3.336793 3.759865 2.387899 3.320842 2.181735 15 H 4.600886 5.462172 4.118385 4.719187 2.177459 16 C 3.579694 5.728494 4.392856 3.985880 2.503085 17 H 4.105208 6.452634 5.193338 4.611206 3.501436 18 C 4.100761 5.240591 4.273512 3.411681 1.499362 19 H 4.925521 5.623006 5.001087 3.648130 2.190403 20 C 2.928084 5.728442 3.985935 4.392612 2.918965 21 H 3.123353 6.452470 4.611294 5.192831 4.004215 22 C 2.928531 5.240599 3.411453 4.273515 2.574901 23 H 3.114919 5.622942 3.647748 5.000972 3.541126 11 12 13 14 15 11 C 0.000000 12 H 2.181751 0.000000 13 H 2.177450 1.772130 0.000000 14 H 1.113285 2.282217 2.886447 0.000000 15 H 1.109873 2.886783 2.275017 1.772142 0.000000 16 C 2.918962 3.211197 3.220075 3.694560 3.700317 17 H 4.004212 4.126428 4.134541 4.755323 4.759929 18 C 2.574899 2.123144 2.130471 3.315378 3.316672 19 H 3.541127 2.494923 2.505415 4.204651 4.206342 20 C 2.503087 3.694210 3.700675 3.211414 3.219862 21 H 3.501439 4.754903 4.760360 4.126617 4.134359 22 C 1.499364 3.315079 3.316981 2.123175 2.130446 23 H 2.190403 4.204309 4.206689 2.494767 2.505576 16 17 18 19 20 16 C 0.000000 17 H 1.087239 0.000000 18 C 1.341809 2.129690 0.000000 19 H 2.128535 2.495895 1.089120 0.000000 20 C 1.461736 2.181258 2.439817 3.444771 0.000000 21 H 2.181258 2.446266 3.388882 4.301881 1.087239 22 C 2.439816 3.388881 2.840630 3.929631 1.341809 23 H 3.444771 4.301883 3.929631 5.018540 2.128537 21 22 23 21 H 0.000000 22 C 2.129692 0.000000 23 H 2.495901 1.089119 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579382 0.9047725 0.8696442 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5134682192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000474 0.000000 0.000223 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.556389773931E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923535 0.000000060 -0.000054012 2 6 -0.001392170 -0.000000342 -0.000495397 3 6 -0.001392589 0.000000053 -0.000496023 4 1 -0.000008035 0.000000094 -0.000034531 5 1 -0.000117338 0.000000150 -0.000042920 6 1 -0.000117369 -0.000000193 -0.000043000 7 1 -0.000079513 -0.000000070 0.000068880 8 8 -0.001889857 0.000003405 -0.000707459 9 8 -0.001887853 -0.000003306 -0.000705169 10 6 0.001061954 -0.000003305 0.000306254 11 6 0.001060975 0.000003052 0.000306068 12 1 0.000090397 0.000007209 -0.000013897 13 1 0.000051971 -0.000001685 0.000037875 14 1 0.000090302 -0.000007360 -0.000014150 15 1 0.000051624 0.000001724 0.000037926 16 6 0.001051640 -0.000002198 0.000320440 17 1 0.000084348 0.000000438 0.000024251 18 6 0.001409915 -0.000005828 0.000515765 19 1 0.000153329 0.000004634 0.000063121 20 6 0.001052632 0.000002485 0.000321325 21 1 0.000084554 -0.000000389 0.000024406 22 6 0.001411064 0.000006007 0.000516933 23 1 0.000153555 -0.000004634 0.000063313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889857 RMS 0.000575721 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002805187 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.21519 # 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 -2.450354 -0.000274 0.397287 2 6 0 -0.995023 -0.672236 -1.238295 3 6 0 -0.995109 0.672258 -1.238133 4 1 0 -2.191713 -0.000401 1.463295 5 1 0 -0.507596 -1.449385 -1.785343 6 1 0 -0.507802 1.449601 -1.785012 7 1 0 -3.522466 -0.000299 0.159355 8 8 0 -1.839726 1.165847 -0.227678 9 8 0 -1.839607 -1.166171 -0.227984 10 6 0 0.853014 -0.770901 1.503440 11 6 0 0.853176 0.771728 1.503098 12 1 0 -0.197125 -1.139936 1.527178 13 1 0 1.321965 -1.137167 2.440259 14 1 0 -0.196882 1.140974 1.527124 15 1 0 1.322615 1.138320 2.439548 16 6 0 2.119632 -0.731072 -0.654994 17 1 0 2.614466 -1.223543 -1.488502 18 6 0 1.539813 -1.420261 0.339555 19 1 0 1.530044 -2.509211 0.355469 20 6 0 2.119490 0.730675 -0.655494 21 1 0 2.614124 1.222671 -1.489400 22 6 0 1.539652 1.420430 0.338652 23 1 0 1.529679 2.509387 0.353833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290120 0.000000 3 C 2.290118 1.344494 0.000000 4 H 1.096936 3.030184 3.030189 0.000000 5 H 3.261611 1.068086 2.244656 3.935664 0.000000 6 H 3.261607 2.244656 1.068086 3.935678 2.898987 7 H 1.098197 2.965281 2.965273 1.863106 3.869256 8 O 1.457150 2.261287 1.406424 2.084087 3.322699 9 O 1.457152 1.406422 2.261284 2.084088 2.068775 10 C 3.567868 3.307882 3.607560 3.140962 3.623215 11 C 3.568209 3.607784 3.307627 3.141515 4.195103 12 H 2.766320 2.916029 3.401143 2.298044 3.341398 13 H 4.438091 4.372225 4.708866 3.820030 4.615244 14 H 2.767149 3.401808 2.916077 2.299165 4.216508 15 H 4.438753 4.709150 4.372002 3.821029 5.281628 16 C 4.746171 3.169350 3.465689 4.858881 2.948897 17 H 5.541209 3.659912 4.084823 5.771355 3.144263 18 C 4.235698 3.078075 3.646035 4.147660 2.950919 19 H 4.705325 3.505785 4.363223 4.623081 3.139790 20 C 4.746168 3.465258 3.169165 4.859034 3.595942 21 H 5.541131 4.084076 3.659598 5.771516 4.119782 22 C 4.235798 3.645626 3.077503 4.148092 4.115630 23 H 4.705417 4.362536 3.504847 4.623711 4.939478 6 7 8 9 10 6 H 0.000000 7 H 3.869235 0.000000 8 O 2.068775 2.083580 0.000000 9 O 3.322696 2.083579 2.332018 0.000000 10 C 4.194802 4.641682 3.741471 3.225566 0.000000 11 C 3.622629 4.641973 3.225311 3.742082 1.542629 12 H 4.215783 3.771950 3.330810 2.403961 1.113347 13 H 5.281319 5.473893 4.734770 4.137137 1.109818 14 H 3.340983 3.772639 2.403930 3.331946 2.181308 15 H 4.614568 5.474536 4.137058 4.735616 2.177602 16 C 3.596622 5.747214 4.411056 4.005899 2.502947 17 H 4.120943 6.470988 5.209480 4.629359 3.501330 18 C 4.116142 5.260745 4.293133 3.436153 1.499330 19 H 4.940311 5.644551 5.020105 3.674061 2.190417 20 C 2.948785 5.747171 4.005970 4.410810 2.918850 21 H 3.144091 6.470842 4.629466 5.208980 4.004114 22 C 2.950062 5.260766 3.435947 4.293131 2.574904 23 H 3.138333 5.644513 3.673710 5.019994 3.541153 11 12 13 14 15 11 C 0.000000 12 H 2.181324 0.000000 13 H 2.177594 1.772388 0.000000 14 H 1.113347 2.280910 2.886284 0.000000 15 H 1.109821 2.886604 2.275488 1.772399 0.000000 16 C 2.918849 3.208802 3.222076 3.692212 3.702169 17 H 4.004112 4.123876 4.136808 4.752748 4.762022 18 C 2.574902 2.122731 2.130858 3.314567 3.317151 19 H 3.541153 2.496182 2.504426 4.204628 4.206055 20 C 2.502949 3.691876 3.702508 3.209011 3.221874 21 H 3.501333 4.752345 4.762429 4.124058 4.136635 22 C 1.499332 3.314281 3.317444 2.122760 2.130834 23 H 2.190417 4.204302 4.206385 2.496033 2.504577 16 17 18 19 20 16 C 0.000000 17 H 1.087255 0.000000 18 C 1.341752 2.129640 0.000000 19 H 2.128481 2.495825 1.089110 0.000000 20 C 1.461746 2.181254 2.439810 3.444757 0.000000 21 H 2.181254 2.446215 3.388852 4.301828 1.087255 22 C 2.439809 3.388850 2.840691 3.929688 1.341753 23 H 3.444757 4.301829 3.929688 5.018599 2.128483 21 22 23 21 H 0.000000 22 C 2.129642 0.000000 23 H 2.495830 1.089109 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567882 0.8962083 0.8619949 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9696623011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000478 0.000000 0.000211 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559701299556E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880087 0.000000088 -0.000071785 2 6 -0.001209392 -0.000000603 -0.000382283 3 6 -0.001209783 0.000000328 -0.000382867 4 1 -0.000018206 0.000000082 -0.000031146 5 1 -0.000100770 0.000000080 -0.000032106 6 1 -0.000100810 -0.000000120 -0.000032190 7 1 -0.000074314 -0.000000054 0.000053056 8 8 -0.001706331 0.000002493 -0.000603414 9 8 -0.001704693 -0.000002396 -0.000601463 10 6 0.000934023 -0.000002559 0.000238855 11 6 0.000933186 0.000002291 0.000238700 12 1 0.000079730 0.000005523 -0.000010009 13 1 0.000049687 -0.000001208 0.000029512 14 1 0.000079650 -0.000005655 -0.000010222 15 1 0.000049395 0.000001235 0.000029553 16 6 0.001011636 -0.000000540 0.000299070 17 1 0.000084952 0.000000342 0.000024825 18 6 0.001215664 -0.000004637 0.000410958 19 1 0.000126068 0.000002889 0.000048038 20 6 0.001012443 0.000000841 0.000299804 21 1 0.000085118 -0.000000294 0.000024955 22 6 0.001216587 0.000004764 0.000411956 23 1 0.000126249 -0.000002892 0.000048202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706331 RMS 0.000511144 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002623090 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.47287 # 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 -2.458928 -0.000273 0.396485 2 6 0 -1.006289 -0.672232 -1.241620 3 6 0 -1.006378 0.672252 -1.241464 4 1 0 -2.194204 -0.000392 1.461035 5 1 0 -0.518521 -1.449344 -1.788441 6 1 0 -0.518731 1.449555 -1.788120 7 1 0 -3.532309 -0.000306 0.164577 8 8 0 -1.851833 1.165891 -0.231856 9 8 0 -1.851703 -1.166214 -0.232149 10 6 0 0.861748 -0.770906 1.505502 11 6 0 0.861903 0.771730 1.505159 12 1 0 -0.188715 -1.139350 1.525898 13 1 0 1.327830 -1.137353 2.443638 14 1 0 -0.188485 1.140374 1.525821 15 1 0 1.328450 1.138511 2.442936 16 6 0 2.129508 -0.731073 -0.652115 17 1 0 2.624565 -1.223518 -1.485527 18 6 0 1.551125 -1.420285 0.343188 19 1 0 1.543714 -2.509225 0.360438 20 6 0 2.129373 0.730679 -0.652609 21 1 0 2.624241 1.222652 -1.486411 22 6 0 1.550972 1.420455 0.342294 23 1 0 1.543369 2.509404 0.358819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290213 0.000000 3 C 2.290211 1.344484 0.000000 4 H 1.096971 3.027681 3.027686 0.000000 5 H 3.261730 1.068098 2.244628 3.932743 0.000000 6 H 3.261727 2.244628 1.068097 3.932755 2.898898 7 H 1.098148 2.968106 2.968099 1.863150 3.872584 8 O 1.457160 2.261253 1.406336 2.084062 3.322669 9 O 1.457162 1.406334 2.261250 2.084063 2.068715 10 C 3.584785 3.323549 3.621937 3.151907 3.635310 11 C 3.585116 3.622149 3.323298 3.152445 4.205536 12 H 2.779737 2.923317 3.407164 2.307254 3.345102 13 H 4.452339 4.386978 4.722624 3.829219 4.627833 14 H 2.780537 3.407796 2.923347 2.308344 4.218992 15 H 4.452979 4.722896 4.386756 3.830186 5.292716 16 C 4.763126 3.191269 3.485748 4.867626 2.969715 17 H 5.556995 3.680558 4.103323 5.779170 3.165714 18 C 4.254386 3.100252 3.664786 4.158506 2.971215 19 H 4.724117 3.527556 4.380737 4.634392 3.161304 20 C 4.763128 3.485322 3.191097 4.867780 3.613026 21 H 5.556928 4.102592 3.680263 5.779333 4.136150 22 C 4.254491 3.664383 3.099699 4.158934 4.130202 23 H 4.724222 4.380065 3.526648 4.635020 4.953160 6 7 8 9 10 6 H 0.000000 7 H 3.872567 0.000000 8 O 2.068715 2.083549 0.000000 9 O 3.322666 2.083548 2.332105 0.000000 10 C 4.205248 4.658288 3.759404 3.246308 0.000000 11 C 3.634732 4.658573 3.246066 3.759990 1.542636 12 H 4.218300 3.785530 3.342125 2.420120 1.113391 13 H 5.292415 5.487071 4.751153 4.155731 1.109781 14 H 3.344676 3.786198 2.420084 3.343217 2.180916 15 H 4.627165 5.487696 4.155654 4.751969 2.177720 16 C 3.613698 5.766904 4.430143 4.026880 2.502822 17 H 4.137293 6.490470 5.226768 4.648787 3.501234 18 C 4.130709 5.281056 4.312668 3.460463 1.499303 19 H 4.953980 5.665603 5.038554 3.699148 2.190435 20 C 2.969617 5.766869 4.026964 4.429894 2.918745 21 H 3.165563 6.490339 4.648911 5.226274 4.004023 22 C 2.970384 5.281088 3.460279 4.312660 2.574906 23 H 3.159887 5.665588 3.698827 5.038445 3.541175 11 12 13 14 15 11 C 0.000000 12 H 2.180930 0.000000 13 H 2.177712 1.772614 0.000000 14 H 1.113391 2.279725 2.886112 0.000000 15 H 1.109784 2.886417 2.275864 1.772624 0.000000 16 C 2.918745 3.206960 3.223576 3.690368 3.703564 17 H 4.004022 4.121930 4.138512 4.750732 4.763603 18 C 2.574905 2.122444 2.131150 3.313886 3.317524 19 H 3.541175 2.497231 2.503670 4.204546 4.205843 20 C 2.502824 3.690045 3.703885 3.207160 3.223384 21 H 3.501237 4.750346 4.763989 4.122105 4.138349 22 C 1.499304 3.313613 3.317803 2.122473 2.131128 23 H 2.190434 4.204235 4.206158 2.497090 2.503813 16 17 18 19 20 16 C 0.000000 17 H 1.087271 0.000000 18 C 1.341704 2.129599 0.000000 19 H 2.128437 2.495770 1.089101 0.000000 20 C 1.461752 2.181250 2.439802 3.444741 0.000000 21 H 2.181250 2.446169 3.388824 4.301778 1.087271 22 C 2.439800 3.388823 2.840740 3.929728 1.341704 23 H 3.444741 4.301779 3.929728 5.018629 2.128438 21 22 23 21 H 0.000000 22 C 2.129600 0.000000 23 H 2.495775 1.089101 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560710 0.8877028 0.8542848 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4304688856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.562633409164E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.000838843 0.000000108 -0.000086799 2 6 -0.001047653 -0.000000802 -0.000285120 3 6 -0.001048009 0.000000540 -0.000285660 4 1 -0.000027357 0.000000074 -0.000027195 5 1 -0.000086083 0.000000041 -0.000022744 6 1 -0.000086126 -0.000000078 -0.000022828 7 1 -0.000070113 -0.000000041 0.000038456 8 8 -0.001532987 0.000001716 -0.000506872 9 8 -0.001531650 -0.000001616 -0.000505194 10 6 0.000812766 -0.000002069 0.000176091 11 6 0.000812057 0.000001789 0.000175969 12 1 0.000069669 0.000004217 -0.000008869 13 1 0.000045157 -0.000000810 0.000022434 14 1 0.000069602 -0.000004334 -0.000009046 15 1 0.000044912 0.000000827 0.000022468 16 6 0.000964709 0.000000384 0.000275656 17 1 0.000084202 0.000000286 0.000024845 18 6 0.001053050 -0.000003789 0.000324765 19 1 0.000104540 0.000001694 0.000036332 20 6 0.000965360 -0.000000078 0.000276267 21 1 0.000084335 -0.000000240 0.000024954 22 6 0.001053778 0.000003880 0.000325618 23 1 0.000104684 -0.000001699 0.000036471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532987 RMS 0.000453403 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002394436 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.73056 # 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 -2.468152 -0.000272 0.395430 2 6 0 -1.017288 -0.672230 -1.244357 3 6 0 -1.017381 0.672247 -1.244207 4 1 0 -2.198227 -0.000383 1.458701 5 1 0 -0.529017 -1.449309 -1.790797 6 1 0 -0.529232 1.449515 -1.790487 7 1 0 -3.542588 -0.000311 0.168671 8 8 0 -1.864093 1.165928 -0.235786 9 8 0 -1.863953 -1.166251 -0.236065 10 6 0 0.870282 -0.770911 1.507155 11 6 0 0.870430 0.771732 1.506810 12 1 0 -0.180455 -1.138821 1.524475 13 1 0 1.333702 -1.137500 2.446525 14 1 0 -0.180238 1.139831 1.524378 15 1 0 1.334293 1.138661 2.445831 16 6 0 2.140094 -0.731073 -0.649127 17 1 0 2.635786 -1.223495 -1.482195 18 6 0 1.562221 -1.420306 0.346402 19 1 0 1.556591 -2.509233 0.364656 20 6 0 2.139966 0.730683 -0.649614 21 1 0 2.635479 1.222635 -1.483066 22 6 0 1.562075 1.420476 0.345517 23 1 0 1.556263 2.509414 0.363054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290291 0.000000 3 C 2.290289 1.344477 0.000000 4 H 1.096999 3.025313 3.025316 0.000000 5 H 3.261832 1.068110 2.244607 3.929999 0.000000 6 H 3.261828 2.244607 1.068109 3.930009 2.898824 7 H 1.098103 2.970734 2.970728 1.863191 3.875658 8 O 1.457170 2.261221 1.406255 2.084038 3.322643 9 O 1.457172 1.406254 2.261218 2.084039 2.068664 10 C 3.602078 3.338185 3.635377 3.164145 3.646197 11 C 3.602400 3.635577 3.337937 3.164669 4.214936 12 H 2.793670 2.929918 3.412625 2.317708 3.347974 13 H 4.467032 4.400709 4.735427 3.839707 4.639164 14 H 2.794443 3.413226 2.929932 2.318767 4.220862 15 H 4.467651 4.735689 4.400488 3.840644 5.302691 16 C 4.781329 3.213537 3.506148 4.878306 2.990556 17 H 5.574221 3.702082 4.122633 5.789003 3.187822 18 C 4.273501 3.121538 3.682820 4.170654 2.990274 19 H 4.742826 3.548008 4.397225 4.646496 3.181066 20 C 4.781335 3.505729 3.213377 4.878459 3.630170 21 H 5.574163 4.121917 3.701806 5.789169 4.153073 22 C 4.273611 3.682422 3.121003 4.171078 4.143932 23 H 4.742941 4.396566 3.547128 4.647119 4.965778 6 7 8 9 10 6 H 0.000000 7 H 3.875643 0.000000 8 O 2.068664 2.083518 0.000000 9 O 3.322640 2.083517 2.332179 0.000000 10 C 4.214662 4.675338 3.777035 3.266673 0.000000 11 C 3.645629 4.675616 3.266442 3.777597 1.542643 12 H 4.220201 3.799782 3.353360 2.436066 1.113422 13 H 5.302399 5.500910 4.767228 4.173980 1.109757 14 H 3.347540 3.800429 2.436026 3.354410 2.180556 15 H 4.638507 5.501516 4.173905 4.768014 2.177816 16 C 3.630836 5.787545 4.450053 4.048752 2.502710 17 H 4.154199 6.511056 5.245168 4.669451 3.501150 18 C 4.144435 5.301608 4.332110 3.484606 1.499280 19 H 4.966587 5.686363 5.056523 3.723519 2.190454 20 C 2.990473 5.787517 4.048849 4.449803 2.918652 21 H 3.187691 6.510940 4.669589 5.244680 4.003944 22 C 2.989468 5.301650 3.484442 4.332096 2.574909 23 H 3.179688 5.686368 3.723224 5.056415 3.541195 11 12 13 14 15 11 C 0.000000 12 H 2.180569 0.000000 13 H 2.177809 1.772809 0.000000 14 H 1.113421 2.278652 2.885932 0.000000 15 H 1.109760 2.886223 2.276160 1.772817 0.000000 16 C 2.918653 3.205581 3.224672 3.688949 3.704589 17 H 4.003944 4.120491 4.139766 4.749187 4.764772 18 C 2.574908 2.122265 2.131365 3.313320 3.317810 19 H 3.541195 2.498107 2.503100 4.204426 4.205691 20 C 2.502713 3.688639 3.704894 3.205774 3.224490 21 H 3.501153 4.748817 4.765138 4.120659 4.139610 22 C 1.499281 3.313058 3.318076 2.122293 2.131343 23 H 2.190453 4.204129 4.205991 2.497972 2.503237 16 17 18 19 20 16 C 0.000000 17 H 1.087287 0.000000 18 C 1.341662 2.129565 0.000000 19 H 2.128399 2.495725 1.089095 0.000000 20 C 1.461756 2.181247 2.439793 3.444724 0.000000 21 H 2.181247 2.446130 3.388801 4.301734 1.087287 22 C 2.439792 3.388800 2.840782 3.929759 1.341662 23 H 3.444724 4.301734 3.929759 5.018647 2.128400 21 22 23 21 H 0.000000 22 C 2.129566 0.000000 23 H 2.495729 1.089094 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558140 0.8792820 0.8465366 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.8979949016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000467 0.000000 0.000174 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.565230513944E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000799111 0.000000125 -0.000098877 2 6 -0.000904598 -0.000000957 -0.000201696 3 6 -0.000904912 0.000000705 -0.000202203 4 1 -0.000035230 0.000000066 -0.000022991 5 1 -0.000073079 0.000000037 -0.000014635 6 1 -0.000073123 -0.000000073 -0.000014717 7 1 -0.000066632 -0.000000033 0.000025383 8 8 -0.001371844 0.000001138 -0.000419271 9 8 -0.001370747 -0.000001028 -0.000417828 10 6 0.000699683 -0.000001795 0.000118558 11 6 0.000699086 0.000001503 0.000118471 12 1 0.000060339 0.000003245 -0.000009699 13 1 0.000039174 -0.000000488 0.000016439 14 1 0.000060285 -0.000003348 -0.000009843 15 1 0.000038969 0.000000495 0.000016466 16 6 0.000913137 0.000000717 0.000251508 17 1 0.000082366 0.000000270 0.000024493 18 6 0.000917062 -0.000002991 0.000254157 19 1 0.000087658 0.000000955 0.000027338 20 6 0.000913649 -0.000000411 0.000252009 21 1 0.000082468 -0.000000226 0.000024584 22 6 0.000917634 0.000003051 0.000254897 23 1 0.000087767 -0.000000958 0.000027454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371844 RMS 0.000402050 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002109377 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.98824 # 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 -2.478060 -0.000270 0.394109 2 6 0 -1.027978 -0.672229 -1.246460 3 6 0 -1.028074 0.672243 -1.246317 4 1 0 -2.203929 -0.000374 1.456326 5 1 0 -0.539016 -1.449281 -1.792348 6 1 0 -0.539238 1.449482 -1.792048 7 1 0 -3.553321 -0.000315 0.171503 8 8 0 -1.876456 1.165959 -0.239418 9 8 0 -1.876307 -1.166280 -0.239684 10 6 0 0.878523 -0.770917 1.508325 11 6 0 0.878663 0.771733 1.507980 12 1 0 -0.172450 -1.138342 1.522660 13 1 0 1.339329 -1.137614 2.448921 14 1 0 -0.172244 1.139339 1.522544 15 1 0 1.339894 1.138777 2.448235 16 6 0 2.151359 -0.731072 -0.646060 17 1 0 2.648109 -1.223474 -1.478530 18 6 0 1.573152 -1.420324 0.349213 19 1 0 1.568852 -2.509239 0.368215 20 6 0 2.151236 0.730685 -0.646541 21 1 0 2.647816 1.222621 -1.479389 22 6 0 1.573013 1.420494 0.348337 23 1 0 1.568539 2.509421 0.366629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290357 0.000000 3 C 2.290355 1.344472 0.000000 4 H 1.097020 3.023128 3.023131 0.000000 5 H 3.261919 1.068123 2.244591 3.927486 0.000000 6 H 3.261916 2.244591 1.068122 3.927494 2.898763 7 H 1.098062 2.973121 2.973116 1.863231 3.878433 8 O 1.457180 2.261191 1.406184 2.084015 3.322622 9 O 1.457182 1.406182 2.261188 2.084016 2.068623 10 C 3.619672 3.351616 3.647722 3.177727 3.655686 11 C 3.619985 3.647910 3.351372 3.178237 4.223136 12 H 2.807965 2.935509 3.417242 2.329437 3.349676 13 H 4.481992 4.413226 4.747100 3.851393 4.649051 14 H 2.808712 3.417813 2.935509 2.330466 4.221845 15 H 4.482592 4.747350 4.413008 3.852301 5.311392 16 C 4.800785 3.236066 3.526811 4.891061 3.011298 17 H 5.592907 3.724425 4.142703 5.801002 3.210489 18 C 4.293121 3.141926 3.700126 4.184292 3.008052 19 H 4.761627 3.567255 4.412773 4.659642 3.199164 20 C 4.800795 3.526396 3.235917 4.891212 3.647271 21 H 5.592858 4.142001 3.724165 5.801169 4.170480 22 C 4.293234 3.699732 3.141410 4.184709 4.156778 23 H 4.761750 4.412125 3.566401 4.660259 4.977378 6 7 8 9 10 6 H 0.000000 7 H 3.878420 0.000000 8 O 2.068623 2.083489 0.000000 9 O 3.322619 2.083488 2.332239 0.000000 10 C 4.222876 4.692778 3.794206 3.286478 0.000000 11 C 3.655129 4.693050 3.286258 3.794744 1.542650 12 H 4.221215 3.814579 3.364276 2.451482 1.113442 13 H 5.311110 5.515261 4.782769 4.191626 1.109742 14 H 3.349238 3.815207 2.451440 3.365287 2.180227 15 H 4.648405 5.515849 4.191553 4.783527 2.177893 16 C 3.647933 5.809112 4.470724 4.071442 2.502613 17 H 4.171590 6.532722 5.264644 4.691306 3.501078 18 C 4.157280 5.322474 4.351453 3.508576 1.499260 19 H 4.978177 5.707017 5.074095 3.747292 2.190473 20 C 3.011229 5.809090 4.071549 4.470471 2.918571 21 H 3.210378 6.532619 4.691457 5.264162 4.003876 22 C 3.007273 5.322524 3.508429 4.351434 2.574912 23 H 3.197824 5.707039 3.747021 5.073988 3.541215 11 12 13 14 15 11 C 0.000000 12 H 2.180239 0.000000 13 H 2.177886 1.772973 0.000000 14 H 1.113441 2.277681 2.885747 0.000000 15 H 1.109745 2.886025 2.276390 1.772981 0.000000 16 C 2.918572 3.204575 3.225457 3.687873 3.705330 17 H 4.003877 4.119459 4.140670 4.748022 4.765620 18 C 2.574912 2.122173 2.131518 3.312851 3.318026 19 H 3.541215 2.498846 2.502673 4.204284 4.205582 20 C 2.502616 3.687576 3.705620 3.204760 3.225283 21 H 3.501081 4.747667 4.765969 4.119620 4.140521 22 C 1.499261 3.312600 3.318280 2.122200 2.131498 23 H 2.190472 4.204001 4.205869 2.498717 2.502803 16 17 18 19 20 16 C 0.000000 17 H 1.087303 0.000000 18 C 1.341626 2.129537 0.000000 19 H 2.128367 2.495688 1.089089 0.000000 20 C 1.461758 2.181244 2.439785 3.444708 0.000000 21 H 2.181244 2.446095 3.388783 4.301695 1.087303 22 C 2.439784 3.388782 2.840819 3.929786 1.341626 23 H 3.444708 4.301696 3.929786 5.018660 2.128368 21 22 23 21 H 0.000000 22 C 2.129539 0.000000 23 H 2.495691 1.089089 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560468 0.8709730 0.8387746 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3745179964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000455 0.000000 0.000149 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.567533086167E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-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 -0.000760302 0.000000136 -0.000107962 2 6 -0.000778230 -0.000001061 -0.000130182 3 6 -0.000778503 0.000000827 -0.000130633 4 1 -0.000041671 0.000000057 -0.000018870 5 1 -0.000061601 0.000000071 -0.000007613 6 1 -0.000061641 -0.000000104 -0.000007692 7 1 -0.000063555 -0.000000023 0.000014053 8 8 -0.001224178 0.000000729 -0.000341408 9 8 -0.001223281 -0.000000616 -0.000340124 10 6 0.000595803 -0.000001701 0.000066636 11 6 0.000595301 0.000001401 0.000066587 12 1 0.000051836 0.000002547 -0.000011791 13 1 0.000032421 -0.000000224 0.000011326 14 1 0.000051792 -0.000002642 -0.000011907 15 1 0.000032253 0.000000222 0.000011347 16 6 0.000859230 0.000000594 0.000227766 17 1 0.000079733 0.000000298 0.000023945 18 6 0.000802925 -0.000002098 0.000196336 19 1 0.000074397 0.000000550 0.000020457 20 6 0.000859634 -0.000000294 0.000228188 21 1 0.000079815 -0.000000255 0.000024024 22 6 0.000803341 0.000002136 0.000196958 23 1 0.000074483 -0.000000554 0.000020560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224178 RMS 0.000356663 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001811553 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.24591 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488664 -0.000268 0.392520 2 6 0 -1.038307 -0.672228 -1.247884 3 6 0 -1.038407 0.672239 -1.247747 4 1 0 -2.211409 -0.000364 1.453941 5 1 0 -0.548445 -1.449258 -1.793022 6 1 0 -0.548672 1.449453 -1.792735 7 1 0 -3.564518 -0.000319 0.172976 8 8 0 -1.888876 1.165983 -0.242711 9 8 0 -1.888718 -1.166302 -0.242964 10 6 0 0.886379 -0.770922 1.508944 11 6 0 0.886512 0.771734 1.508598 12 1 0 -0.164801 -1.137907 1.520223 13 1 0 1.344475 -1.137702 2.450820 14 1 0 -0.164605 1.138890 1.520091 15 1 0 1.345016 1.138866 2.450142 16 6 0 2.163267 -0.731070 -0.642944 17 1 0 2.661509 -1.223454 -1.474554 18 6 0 1.583955 -1.420340 0.351631 19 1 0 1.580644 -2.509244 0.371190 20 6 0 2.163149 0.730688 -0.643420 21 1 0 2.661228 1.222610 -1.475401 22 6 0 1.583821 1.420511 0.350763 23 1 0 1.580343 2.509427 0.369620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290413 0.000000 3 C 2.290412 1.344467 0.000000 4 H 1.097035 3.021163 3.021166 0.000000 5 H 3.261996 1.068137 2.244580 3.925240 0.000000 6 H 3.261993 2.244580 1.068136 3.925248 2.898711 7 H 1.098026 2.975239 2.975235 1.863270 3.880885 8 O 1.457191 2.261163 1.406121 2.083992 3.322605 9 O 1.457193 1.406119 2.261161 2.083993 2.068592 10 C 3.637475 3.363667 3.658805 3.192659 3.663583 11 C 3.637779 3.658982 3.363428 3.193155 4.229965 12 H 2.822460 2.939777 3.420742 2.342435 3.349883 13 H 4.497034 4.424334 4.757458 3.864145 4.657296 14 H 2.823181 3.421285 2.939765 2.343434 4.221678 15 H 4.497615 4.757697 4.424118 3.865025 5.318648 16 C 4.821485 3.258756 3.547644 4.905981 3.031807 17 H 5.613059 3.747514 4.163469 5.815269 3.233606 18 C 4.313294 3.161388 3.716676 4.199548 3.024484 19 H 4.780657 3.585377 4.427439 4.674023 3.215650 20 C 4.821497 3.547234 3.258618 4.906131 3.664218 21 H 5.613016 4.162779 3.747270 5.815436 4.188289 22 C 4.313408 3.716286 3.160889 4.199959 4.168686 23 H 4.780786 4.426802 3.584549 4.674632 4.987980 6 7 8 9 10 6 H 0.000000 7 H 3.880875 0.000000 8 O 2.068592 2.083467 0.000000 9 O 3.322603 2.083466 2.332285 0.000000 10 C 4.229719 4.710533 3.810766 3.305551 0.000000 11 C 3.663039 4.710798 3.305343 3.811280 1.542657 12 H 4.221076 3.829786 3.374653 2.466076 1.113455 13 H 5.318377 5.529957 4.797566 4.208424 1.109734 14 H 3.349444 3.830395 2.466033 3.375625 2.179925 15 H 4.656664 5.530529 4.208355 4.798297 2.177956 16 C 3.664875 5.831573 4.492088 4.094874 2.502530 17 H 4.189383 6.555442 5.285153 4.714302 3.501019 18 C 4.169187 5.343702 4.370682 3.532356 1.499243 19 H 4.988772 5.727712 5.091339 3.770563 2.190491 20 C 3.031752 5.831556 4.094991 4.491833 2.918501 21 H 3.233514 6.555350 4.714464 5.284677 4.003820 22 C 3.023730 5.343759 3.532225 4.370657 2.574916 23 H 3.214348 5.727748 3.770315 5.091231 3.541234 11 12 13 14 15 11 C 0.000000 12 H 2.179937 0.000000 13 H 2.177949 1.773111 0.000000 14 H 1.113455 2.276797 2.885559 0.000000 15 H 1.109737 2.885826 2.276568 1.773119 0.000000 16 C 2.918503 3.203858 3.226011 3.687067 3.705857 17 H 4.003821 4.118742 4.141315 4.747156 4.766229 18 C 2.574915 2.122150 2.131626 3.312464 3.318188 19 H 3.541234 2.499483 2.502351 4.204135 4.205504 20 C 2.502533 3.686781 3.706134 3.204036 3.225845 21 H 3.501022 4.746814 4.766563 4.118897 4.141173 22 C 1.499244 3.312223 3.318431 2.122176 2.131606 23 H 2.190490 4.203863 4.205779 2.499360 2.502476 16 17 18 19 20 16 C 0.000000 17 H 1.087318 0.000000 18 C 1.341595 2.129516 0.000000 19 H 2.128338 2.495656 1.089085 0.000000 20 C 1.461758 2.181242 2.439778 3.444693 0.000000 21 H 2.181242 2.446064 3.388768 4.301662 1.087318 22 C 2.439777 3.388768 2.840852 3.929810 1.341595 23 H 3.444693 4.301662 3.929810 5.018671 2.128339 21 22 23 21 H 0.000000 22 C 2.129517 0.000000 23 H 2.495659 1.089084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567999 0.8628056 0.8310255 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8625128129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.569578134007E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000721926 0.000000145 -0.000114079 2 6 -0.000666892 -0.000001136 -0.000069041 3 6 -0.000667136 0.000000919 -0.000069461 4 1 -0.000046639 0.000000050 -0.000015145 5 1 -0.000051512 0.000000147 -0.000001531 6 1 -0.000051546 -0.000000178 -0.000001604 7 1 -0.000060566 -0.000000014 0.000004567 8 8 -0.001090608 0.000000406 -0.000273503 9 8 -0.001089876 -0.000000289 -0.000272359 10 6 0.000501729 -0.000001759 0.000020524 11 6 0.000501307 0.000001452 0.000020508 12 1 0.000044235 0.000002073 -0.000014564 13 1 0.000025444 -0.000000001 0.000006916 14 1 0.000044202 -0.000002159 -0.000014652 15 1 0.000025307 -0.000000010 0.000006931 16 6 0.000804937 0.000000151 0.000205310 17 1 0.000076548 0.000000366 0.000023341 18 6 0.000706502 -0.000001038 0.000148897 19 1 0.000063887 0.000000371 0.000015179 20 6 0.000805246 0.000000140 0.000205656 21 1 0.000076611 -0.000000324 0.000023410 22 6 0.000706793 0.000001059 0.000149432 23 1 0.000063952 -0.000000373 0.000015268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090608 RMS 0.000316830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614653 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.50358 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499957 -0.000266 0.390667 2 6 0 -1.048217 -0.672229 -1.248580 3 6 0 -1.048321 0.672235 -1.248450 4 1 0 -2.220707 -0.000355 1.451575 5 1 0 -0.557220 -1.449240 -1.792753 6 1 0 -0.557453 1.449428 -1.792479 7 1 0 -3.576170 -0.000322 0.173044 8 8 0 -1.901307 1.166000 -0.245636 9 8 0 -1.901141 -1.166318 -0.245876 10 6 0 0.893761 -0.770928 1.508949 11 6 0 0.893888 0.771735 1.508603 12 1 0 -0.157601 -1.137511 1.516968 13 1 0 1.348934 -1.137771 2.452213 14 1 0 -0.157415 1.138479 1.516822 15 1 0 1.349453 1.138934 2.451542 16 6 0 2.175778 -0.731068 -0.639805 17 1 0 2.675954 -1.223436 -1.470283 18 6 0 1.594648 -1.420355 0.353662 19 1 0 1.592079 -2.509249 0.373642 20 6 0 2.175665 0.730690 -0.640276 21 1 0 2.675683 1.222600 -1.471119 22 6 0 1.594518 1.420526 0.352801 23 1 0 1.591789 2.509432 0.372087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290462 0.000000 3 C 2.290461 1.344464 0.000000 4 H 1.097045 3.019435 3.019437 0.000000 5 H 3.262066 1.068152 2.244572 3.923280 0.000000 6 H 3.262064 2.244571 1.068151 3.923286 2.898668 7 H 1.097995 2.977083 2.977079 1.863309 3.883012 8 O 1.457204 2.261138 1.406066 2.083970 3.322592 9 O 1.457205 1.406065 2.261136 2.083971 2.068573 10 C 3.655379 3.374165 3.668467 3.208891 3.669698 11 C 3.655674 3.668632 3.373932 3.209373 4.235256 12 H 2.836990 2.942439 3.422879 2.356652 3.348302 13 H 4.511968 4.433840 4.766326 3.877799 4.663708 14 H 2.837687 3.423396 2.942418 2.357620 4.220121 15 H 4.512531 4.766554 4.433629 3.878653 5.324292 16 C 4.843392 3.281496 3.568547 4.923098 3.051940 17 H 5.634655 3.771264 4.184854 5.831849 3.257052 18 C 4.334030 3.179876 3.732423 4.216485 3.039485 19 H 4.800005 3.602418 4.441254 4.689757 3.230538 20 C 4.843406 3.568141 3.281368 4.923246 3.680891 21 H 5.634617 4.184177 3.771034 5.832015 4.206405 22 C 4.334145 3.732036 3.179393 4.216888 4.179586 23 H 4.800137 4.440626 3.601612 4.690357 4.997585 6 7 8 9 10 6 H 0.000000 7 H 3.883002 0.000000 8 O 2.068573 2.083451 0.000000 9 O 3.322590 2.083450 2.332319 0.000000 10 C 4.235024 4.728505 3.826573 3.323736 0.000000 11 C 3.669169 4.728764 3.323539 3.827066 1.542663 12 H 4.219547 3.845250 3.384295 2.479593 1.113467 13 H 5.324032 5.544822 4.811426 4.224155 1.109731 14 H 3.347864 3.845841 2.479552 3.385229 2.179649 15 H 4.663090 5.545378 4.224091 4.812132 2.178006 16 C 3.681545 5.854880 4.514073 4.118967 2.502459 17 H 4.207485 6.579178 5.306645 4.738378 3.500971 18 C 4.180086 5.365303 4.389772 3.555914 1.499228 19 H 4.998369 5.748543 5.108298 3.793396 2.190509 20 C 3.051900 5.854867 4.119094 4.513816 2.918442 21 H 3.256977 6.579095 4.738549 5.306173 4.003774 22 C 3.038757 5.365365 3.555798 4.389739 2.574919 23 H 3.229272 5.748590 3.793166 5.108187 3.541251 11 12 13 14 15 11 C 0.000000 12 H 2.179660 0.000000 13 H 2.177999 1.773226 0.000000 14 H 1.113466 2.275990 2.885370 0.000000 15 H 1.109734 2.885626 2.276705 1.773232 0.000000 16 C 2.918444 3.203361 3.226399 3.686467 3.706230 17 H 4.003776 4.118262 4.141774 4.746516 4.766666 18 C 2.574919 2.122182 2.131700 3.312144 3.318310 19 H 3.541251 2.500048 2.502105 4.203988 4.205446 20 C 2.502462 3.686191 3.706497 3.203533 3.226240 21 H 3.500974 4.746187 4.766986 4.118412 4.141637 22 C 1.499230 3.311911 3.318543 2.122208 2.131681 23 H 2.190508 4.203726 4.205710 2.499929 2.502224 16 17 18 19 20 16 C 0.000000 17 H 1.087334 0.000000 18 C 1.341568 2.129501 0.000000 19 H 2.128312 2.495628 1.089081 0.000000 20 C 1.461758 2.181241 2.439772 3.444679 0.000000 21 H 2.181240 2.446037 3.388758 4.301633 1.087334 22 C 2.439772 3.388757 2.840881 3.929831 1.341569 23 H 3.444679 4.301633 3.929832 5.018682 2.128312 21 22 23 21 H 0.000000 22 C 2.129502 0.000000 23 H 2.495631 1.089080 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581023 0.8548114 0.8233192 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3646226503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.571399444624E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-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 -0.000683656 0.000000151 -0.000117393 2 6 -0.000569245 -0.000001180 -0.000017085 3 6 -0.000569447 0.000000972 -0.000017473 4 1 -0.000050195 0.000000046 -0.000012055 5 1 -0.000042704 0.000000270 0.000003729 6 1 -0.000042736 -0.000000299 0.000003658 7 1 -0.000057401 -0.000000010 -0.000003086 8 8 -0.000971122 0.000000076 -0.000215333 9 8 -0.000970522 0.000000057 -0.000214306 10 6 0.000417678 -0.000001963 -0.000019776 11 6 0.000417334 0.000001646 -0.000019759 12 1 0.000037596 0.000001782 -0.000017545 13 1 0.000018650 0.000000201 0.000003036 14 1 0.000037572 -0.000001859 -0.000017610 15 1 0.000018540 -0.000000219 0.000003048 16 6 0.000751874 -0.000000553 0.000184827 17 1 0.000073037 0.000000478 0.000022810 18 6 0.000624258 0.000000218 0.000109801 19 1 0.000055410 0.000000334 0.000011094 20 6 0.000752094 0.000000837 0.000185115 21 1 0.000073080 -0.000000437 0.000022866 22 6 0.000624453 -0.000000210 0.000110267 23 1 0.000055453 -0.000000337 0.000011168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971122 RMS 0.000282123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001691658 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.76124 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511905 -0.000264 0.388568 2 6 0 -1.057650 -0.672229 -1.248510 3 6 0 -1.057757 0.672232 -1.248387 4 1 0 -2.231797 -0.000345 1.449256 5 1 0 -0.565263 -1.449224 -1.791481 6 1 0 -0.565502 1.449406 -1.791221 7 1 0 -3.588247 -0.000324 0.171710 8 8 0 -1.913704 1.166013 -0.248172 9 8 0 -1.913531 -1.166329 -0.248399 10 6 0 0.900589 -0.770934 1.508287 11 6 0 0.900710 0.771735 1.507942 12 1 0 -0.150935 -1.137147 1.512739 13 1 0 1.352531 -1.137826 2.453085 14 1 0 -0.150758 1.138101 1.512582 15 1 0 1.353032 1.138986 2.452421 16 6 0 2.188848 -0.731065 -0.636660 17 1 0 2.691406 -1.223419 -1.465727 18 6 0 1.605231 -1.420368 0.355307 19 1 0 1.603224 -2.509254 0.375612 20 6 0 2.188738 0.730692 -0.637126 21 1 0 2.691145 1.222593 -1.466554 22 6 0 1.605104 1.420539 0.354454 23 1 0 1.602942 2.509437 0.374071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290507 0.000000 3 C 2.290506 1.344461 0.000000 4 H 1.097051 3.017945 3.017947 0.000000 5 H 3.262134 1.068169 2.244566 3.921603 0.000000 6 H 3.262132 2.244566 1.068168 3.921608 2.898630 7 H 1.097970 2.978658 2.978655 1.863351 3.884825 8 O 1.457218 2.261114 1.406020 2.083947 3.322584 9 O 1.457219 1.406019 2.261112 2.083949 2.068565 10 C 3.673257 3.382954 3.676560 3.226319 3.673863 11 C 3.673544 3.676715 3.382727 3.226787 4.238859 12 H 2.851394 2.943260 3.423447 2.371990 3.344687 13 H 4.526605 4.441572 4.773541 3.892165 4.668109 14 H 2.852069 3.423942 2.943234 2.372929 4.216977 15 H 4.527153 4.773759 4.441367 3.892995 5.328170 16 C 4.866440 3.304175 3.589414 4.942378 3.071562 17 H 5.657647 3.795578 4.206775 5.850723 3.280700 18 C 4.355297 3.197324 3.747308 4.235088 3.052962 19 H 4.819698 3.618382 4.454217 4.706880 3.243808 20 C 4.866455 3.589013 3.304056 4.942523 3.697173 21 H 5.657612 4.206109 3.795360 5.850887 4.224733 22 C 4.355411 3.746922 3.196856 4.235482 4.189399 23 H 4.819831 4.453596 3.617597 4.707468 5.006169 6 7 8 9 10 6 H 0.000000 7 H 3.884817 0.000000 8 O 2.068565 2.083443 0.000000 9 O 3.322581 2.083442 2.332342 0.000000 10 C 4.238642 4.746569 3.841505 3.340891 0.000000 11 C 3.673349 4.746823 3.340707 3.841976 1.542669 12 H 4.216429 3.860808 3.393038 2.491827 1.113478 13 H 5.327922 5.559665 4.824185 4.238631 1.109731 14 H 3.344255 3.861382 2.491789 3.393938 2.179395 15 H 4.667508 5.560207 4.238573 4.824866 2.178047 16 C 3.697825 5.878968 4.536602 4.143635 2.502399 17 H 4.225800 6.603878 5.329058 4.763464 3.500933 18 C 4.189901 5.387248 4.408680 3.579201 1.499216 19 H 5.006948 5.769547 5.124986 3.815810 2.190527 20 C 3.071534 5.878958 4.143769 4.536343 2.918391 21 H 3.280640 6.603801 4.763642 5.328591 4.003738 22 C 3.052259 5.387312 3.579099 4.408640 2.574923 23 H 3.242577 5.769600 3.815596 5.124871 3.541269 11 12 13 14 15 11 C 0.000000 12 H 2.179406 0.000000 13 H 2.178040 1.773319 0.000000 14 H 1.113478 2.275248 2.885181 0.000000 15 H 1.109734 2.885429 2.276812 1.773325 0.000000 16 C 2.918394 3.203030 3.226670 3.686025 3.706494 17 H 4.003740 4.117961 4.142101 4.746051 4.766979 18 C 2.574923 2.122258 2.131750 3.311879 3.318401 19 H 3.541269 2.500562 2.501910 4.203850 4.205400 20 C 2.502402 3.685758 3.706751 3.203197 3.226516 21 H 3.500936 4.745732 4.767287 4.118107 4.141968 22 C 1.499217 3.311654 3.318625 2.122283 2.131731 23 H 2.190526 4.203596 4.205655 2.500447 2.502025 16 17 18 19 20 16 C 0.000000 17 H 1.087350 0.000000 18 C 1.341546 2.129491 0.000000 19 H 2.128288 2.495605 1.089077 0.000000 20 C 1.461758 2.181240 2.439767 3.444665 0.000000 21 H 2.181239 2.446012 3.388750 4.301608 1.087350 22 C 2.439767 3.388750 2.840907 3.929851 1.341547 23 H 3.444665 4.301608 3.929851 5.018692 2.128288 21 22 23 21 H 0.000000 22 C 2.129492 0.000000 23 H 2.495607 1.089077 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599791 0.8470235 0.8156879 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8835616389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000395 0.000000 0.000057 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.573027639466E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645427 0.000000156 -0.000118246 2 6 -0.000484167 -0.000001196 0.000026619 3 6 -0.000484339 0.000001000 0.000026260 4 1 -0.000052461 0.000000042 -0.000009758 5 1 -0.000035113 0.000000442 0.000008241 6 1 -0.000035139 -0.000000468 0.000008173 7 1 -0.000053894 -0.000000007 -0.000008998 8 8 -0.000865117 -0.000000362 -0.000166294 9 8 -0.000864626 0.000000505 -0.000165354 10 6 0.000343545 -0.000002298 -0.000054401 11 6 0.000343268 0.000001971 -0.000054351 12 1 0.000031941 0.000001624 -0.000020415 13 1 0.000012304 0.000000400 -0.000000439 14 1 0.000031925 -0.000001694 -0.000020460 15 1 0.000012217 -0.000000425 -0.000000430 16 6 0.000701074 -0.000001455 0.000166731 17 1 0.000069343 0.000000634 0.000022428 18 6 0.000553534 0.000001680 0.000077497 19 1 0.000048438 0.000000389 0.000007896 20 6 0.000701221 0.000001731 0.000166965 21 1 0.000069371 -0.000000594 0.000022476 22 6 0.000553637 -0.000001686 0.000077900 23 1 0.000048463 -0.000000391 0.000007959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865117 RMS 0.000252084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002214824 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.01889 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524447 -0.000260 0.386246 2 6 0 -1.066550 -0.672229 -1.247649 3 6 0 -1.066661 0.672228 -1.247532 4 1 0 -2.244590 -0.000335 1.447004 5 1 0 -0.572506 -1.449210 -1.789169 6 1 0 -0.572751 1.449384 -1.788924 7 1 0 -3.600696 -0.000325 0.169027 8 8 0 -1.926022 1.166021 -0.250308 9 8 0 -1.925842 -1.166334 -0.250522 10 6 0 0.906794 -0.770940 1.506922 11 6 0 0.906911 0.771734 1.506578 12 1 0 -0.144872 -1.136812 1.507427 13 1 0 1.355136 -1.137870 2.453421 14 1 0 -0.144704 1.137751 1.507263 15 1 0 1.355621 1.139025 2.452765 16 6 0 2.202424 -0.731062 -0.633522 17 1 0 2.707815 -1.223403 -1.460894 18 6 0 1.615686 -1.420380 0.356567 19 1 0 1.614110 -2.509259 0.377129 20 6 0 2.202316 0.730695 -0.633984 21 1 0 2.707560 1.222587 -1.461712 22 6 0 1.615560 1.420550 0.355721 23 1 0 1.613833 2.509442 0.375601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290549 0.000000 3 C 2.290548 1.344458 0.000000 4 H 1.097054 3.016682 3.016684 0.000000 5 H 3.262202 1.068187 2.244563 3.920194 0.000000 6 H 3.262200 2.244562 1.068187 3.920198 2.898594 7 H 1.097950 2.979986 2.979983 1.863397 3.886352 8 O 1.457233 2.261093 1.405982 2.083924 3.322579 9 O 1.457234 1.405981 2.261091 2.083926 2.068567 10 C 3.690973 3.389910 3.682971 3.244787 3.675948 11 C 3.691252 3.683116 3.389691 3.245242 4.240662 12 H 2.865515 2.942069 3.422297 2.388315 3.338863 13 H 4.540764 4.447393 4.778976 3.907031 4.670365 14 H 2.866170 3.422772 2.942042 2.389224 4.212107 15 H 4.541300 4.779186 4.447195 3.907840 5.330163 16 C 4.890533 3.326681 3.610145 4.963717 3.090549 17 H 5.681952 3.820354 4.229138 5.871804 3.304431 18 C 4.377022 3.213663 3.761267 4.255268 3.064833 19 H 4.839712 3.633252 4.466309 4.725347 3.255433 20 C 4.890548 3.609746 3.326570 4.963858 3.712961 21 H 5.681919 4.228482 3.820145 5.871964 4.243178 22 C 4.377133 3.760882 3.213209 4.255652 4.198060 23 H 4.839843 4.465694 3.632487 4.725919 5.013705 6 7 8 9 10 6 H 0.000000 7 H 3.886344 0.000000 8 O 2.068567 2.083444 0.000000 9 O 3.322577 2.083443 2.332355 0.000000 10 C 4.240459 4.764585 3.855454 3.356899 0.000000 11 C 3.675451 4.764833 3.356727 3.855904 1.542674 12 H 4.211581 3.876291 3.400760 2.502620 1.113492 13 H 5.329927 5.574292 4.835707 4.251698 1.109734 14 H 3.338441 3.876851 2.502589 3.401627 2.179163 15 H 4.669782 5.574823 4.251648 4.836366 2.178080 16 C 3.713610 5.903750 4.559588 4.168780 2.502349 17 H 4.244233 6.629470 5.352318 4.789471 3.500904 18 C 4.198563 5.409470 4.427353 3.602154 1.499205 19 H 5.014479 5.790704 5.141390 3.837793 2.190544 20 C 3.090534 5.903741 4.168919 4.559325 2.918350 21 H 3.304383 6.629398 4.789653 5.351854 4.003710 22 C 3.064154 5.409534 3.602063 4.427305 2.574926 23 H 3.254234 5.790761 3.837592 5.141270 3.541285 11 12 13 14 15 11 C 0.000000 12 H 2.179173 0.000000 13 H 2.178073 1.773396 0.000000 14 H 1.113491 2.274563 2.884993 0.000000 15 H 1.109736 2.885234 2.276895 1.773401 0.000000 16 C 2.918352 3.202826 3.226858 3.685707 3.706679 17 H 4.003713 4.117797 4.142333 4.745721 4.767202 18 C 2.574927 2.122369 2.131782 3.311662 3.318468 19 H 3.541285 2.501040 2.501753 4.203726 4.205361 20 C 2.502351 3.685446 3.706928 3.202989 3.226708 21 H 3.500907 4.745410 4.767502 4.117939 4.142204 22 C 1.499206 3.311442 3.318687 2.122394 2.131764 23 H 2.190543 4.203480 4.205608 2.500929 2.501865 16 17 18 19 20 16 C 0.000000 17 H 1.087365 0.000000 18 C 1.341528 2.129486 0.000000 19 H 2.128265 2.495585 1.089075 0.000000 20 C 1.461757 2.181240 2.439764 3.444653 0.000000 21 H 2.181239 2.445989 3.388746 4.301586 1.087365 22 C 2.439764 3.388746 2.840930 3.929868 1.341528 23 H 3.444653 4.301586 3.929868 5.018701 2.128266 21 22 23 21 H 0.000000 22 C 2.129487 0.000000 23 H 2.495587 1.089074 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624472 0.8394744 0.8081650 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4219249773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000370 0.000000 0.000024 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.574490099423E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607300 0.000000161 -0.000117049 2 6 -0.000410704 -0.000001195 0.000062794 3 6 -0.000410854 0.000001008 0.000062452 4 1 -0.000053613 0.000000039 -0.000008297 5 1 -0.000028671 0.000000661 0.000012060 6 1 -0.000028694 -0.000000685 0.000011994 7 1 -0.000049980 -0.000000004 -0.000013347 8 8 -0.000771613 -0.000000957 -0.000125551 9 8 -0.000771208 0.000001113 -0.000124684 10 6 0.000278991 -0.000002754 -0.000083578 11 6 0.000278777 0.000002417 -0.000083498 12 1 0.000027265 0.000001567 -0.000022961 13 1 0.000006565 0.000000609 -0.000003601 14 1 0.000027253 -0.000001630 -0.000022986 15 1 0.000006501 -0.000000641 -0.000003593 16 6 0.000653113 -0.000002527 0.000151202 17 1 0.000065565 0.000000833 0.000022243 18 6 0.000492304 0.000003352 0.000050797 19 1 0.000042594 0.000000501 0.000005366 20 6 0.000653193 0.000002796 0.000151393 21 1 0.000065581 -0.000000793 0.000022281 22 6 0.000492330 -0.000003367 0.000051143 23 1 0.000042604 -0.000000504 0.000005420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771613 RMS 0.000226226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003050229 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.27653 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537501 -0.000257 0.383734 2 6 0 -1.074879 -0.672230 -1.245990 3 6 0 -1.074992 0.672225 -1.245881 4 1 0 -2.258940 -0.000324 1.444835 5 1 0 -0.578909 -1.449197 -1.785807 6 1 0 -0.579160 1.449363 -1.785577 7 1 0 -3.613444 -0.000326 0.165089 8 8 0 -1.938213 1.166026 -0.252045 9 8 0 -1.938027 -1.166336 -0.252245 10 6 0 0.912325 -0.770947 1.504834 11 6 0 0.912438 0.771732 1.504492 12 1 0 -0.139461 -1.136504 1.500975 13 1 0 1.356663 -1.137905 2.453214 14 1 0 -0.139300 1.137427 1.500809 15 1 0 1.357136 1.139053 2.452565 16 6 0 2.216446 -0.731059 -0.630399 17 1 0 2.725115 -1.223386 -1.455788 18 6 0 1.625985 -1.420390 0.357445 19 1 0 1.624742 -2.509263 0.378214 20 6 0 2.216339 0.730698 -0.630857 21 1 0 2.724864 1.222582 -1.456598 22 6 0 1.625859 1.420560 0.356606 23 1 0 1.624466 2.509446 0.376698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290591 0.000000 3 C 2.290591 1.344454 0.000000 4 H 1.097056 3.015626 3.015627 0.000000 5 H 3.262271 1.068207 2.244560 3.919029 0.000000 6 H 3.262270 2.244560 1.068207 3.919033 2.898560 7 H 1.097934 2.981092 2.981090 1.863446 3.887625 8 O 1.457249 2.261074 1.405951 2.083901 3.322578 9 O 1.457250 1.405950 2.261072 2.083903 2.068580 10 C 3.708386 3.394961 3.687629 3.264106 3.675884 11 C 3.708658 3.687765 3.394751 3.264548 4.240602 12 H 2.879215 2.938771 3.419347 2.405462 3.330740 13 H 4.554283 4.451220 4.782553 3.922180 4.670400 14 H 2.879852 3.419806 2.938747 2.406343 4.205440 15 H 4.554809 4.782755 4.451031 3.922971 5.330206 16 C 4.915541 3.348916 3.630646 4.986949 3.108810 17 H 5.707452 3.845484 4.251849 5.894939 3.328135 18 C 4.399100 3.228841 3.774251 4.276873 3.075047 19 H 4.859980 3.647010 4.477512 4.745044 3.265394 20 C 4.915555 3.630250 3.348811 4.987085 3.728171 21 H 5.707419 4.251201 3.845283 5.895093 4.261654 22 C 4.399207 3.773867 3.228400 4.277244 4.205525 23 H 4.860105 4.476900 3.646261 4.745598 5.020173 6 7 8 9 10 6 H 0.000000 7 H 3.887618 0.000000 8 O 2.068580 2.083452 0.000000 9 O 3.322576 2.083451 2.332362 0.000000 10 C 4.240414 4.782401 3.868341 3.371671 0.000000 11 C 3.675405 4.782644 3.371514 3.868771 1.542679 12 H 4.204934 3.891536 3.407379 2.511874 1.113509 13 H 5.329982 5.588520 4.845898 4.263249 1.109737 14 H 3.330332 3.892082 2.511852 3.408217 2.178951 15 H 4.669837 5.589042 4.263211 4.846536 2.178107 16 C 3.728819 5.929114 4.582933 4.194296 2.502308 17 H 4.262697 6.655859 5.376330 4.816292 3.500884 18 C 4.206030 5.431869 4.445732 3.624699 1.499195 19 H 5.020946 5.811951 5.157482 3.859307 2.190560 20 C 3.108806 5.929106 4.194439 4.582668 2.918315 21 H 3.328097 6.655788 4.816476 5.375867 4.003690 22 C 3.074391 5.431932 3.624618 4.445674 2.574929 23 H 3.264226 5.812007 3.859116 5.157353 3.541301 11 12 13 14 15 11 C 0.000000 12 H 2.178961 0.000000 13 H 2.178101 1.773456 0.000000 14 H 1.113508 2.273931 2.884808 0.000000 15 H 1.109740 2.885045 2.276958 1.773461 0.000000 16 C 2.918318 3.202724 3.226983 3.685489 3.706805 17 H 4.003692 4.117741 4.142495 4.745501 4.767358 18 C 2.574930 2.122511 2.131801 3.311486 3.318517 19 H 3.541301 2.501494 2.501623 4.203620 4.205325 20 C 2.502310 3.685233 3.707049 3.202884 3.226836 21 H 3.500887 4.745196 4.767652 4.117881 4.142368 22 C 1.499196 3.311271 3.318731 2.122534 2.131784 23 H 2.190559 4.203378 4.205568 2.501385 2.501732 16 17 18 19 20 16 C 0.000000 17 H 1.087381 0.000000 18 C 1.341513 2.129486 0.000000 19 H 2.128244 2.495569 1.089072 0.000000 20 C 1.461757 2.181240 2.439762 3.444642 0.000000 21 H 2.181240 2.445968 3.388745 4.301566 1.087381 22 C 2.439762 3.388744 2.840950 3.929883 1.341514 23 H 3.444642 4.301566 3.929883 5.018709 2.128245 21 22 23 21 H 0.000000 22 C 2.129487 0.000000 23 H 2.495570 1.089072 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655123 0.8321924 0.8007829 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9819382766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.575810842147E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.46D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 -0.000569454 0.000000162 -0.000114236 2 6 -0.000347965 -0.000001175 0.000091990 3 6 -0.000348091 0.000000998 0.000091672 4 1 -0.000053833 0.000000036 -0.000007612 5 1 -0.000023315 0.000000920 0.000015218 6 1 -0.000023333 -0.000000942 0.000015155 7 1 -0.000045698 -0.000000002 -0.000016349 8 8 -0.000689391 -0.000001715 -0.000092167 9 8 -0.000689052 0.000001883 -0.000091351 10 6 0.000223522 -0.000003308 -0.000107581 11 6 0.000223366 0.000002960 -0.000107467 12 1 0.000023519 0.000001580 -0.000025055 13 1 0.000001520 0.000000832 -0.000006500 14 1 0.000023510 -0.000001635 -0.000025061 15 1 0.000001478 -0.000000870 -0.000006489 16 6 0.000608170 -0.000003746 0.000138224 17 1 0.000061757 0.000001069 0.000022260 18 6 0.000439067 0.000005214 0.000028815 19 1 0.000037623 0.000000654 0.000003356 20 6 0.000608191 0.000004008 0.000138377 21 1 0.000061762 -0.000001029 0.000022291 22 6 0.000439028 -0.000005237 0.000029110 23 1 0.000037621 -0.000000656 0.000003399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689391 RMS 0.000204033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004200716 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.53418 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550966 -0.000253 0.381068 2 6 0 -1.082617 -0.672230 -1.243556 3 6 0 -1.082733 0.672221 -1.243454 4 1 0 -2.274659 -0.000313 1.442760 5 1 0 -0.584463 -1.449184 -1.781421 6 1 0 -0.584720 1.449342 -1.781207 7 1 0 -3.626406 -0.000325 0.160024 8 8 0 -1.950236 1.166028 -0.253393 9 8 0 -1.950044 -1.166335 -0.253578 10 6 0 0.917155 -0.770954 1.502026 11 6 0 0.917265 0.771730 1.501687 12 1 0 -0.134726 -1.136220 1.493377 13 1 0 1.357072 -1.137933 2.452462 14 1 0 -0.134572 1.137129 1.493213 15 1 0 1.357538 1.139072 2.451820 16 6 0 2.230849 -0.731056 -0.627290 17 1 0 2.743224 -1.223371 -1.450411 18 6 0 1.636097 -1.420399 0.357952 19 1 0 1.635105 -2.509267 0.378888 20 6 0 2.230742 0.730701 -0.627745 21 1 0 2.742973 1.222578 -1.451216 22 6 0 1.635969 1.420568 0.357119 23 1 0 1.634827 2.509449 0.377384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290634 0.000000 3 C 2.290633 1.344451 0.000000 4 H 1.097058 3.014753 3.014754 0.000000 5 H 3.262344 1.068229 2.244558 3.918078 0.000000 6 H 3.262343 2.244557 1.068228 3.918081 2.898526 7 H 1.097922 2.982005 2.982003 1.863501 3.888678 8 O 1.457267 2.261057 1.405926 2.083875 3.322580 9 O 1.457268 1.405925 2.261055 2.083878 2.068603 10 C 3.725371 3.398096 3.690524 3.284064 3.673674 11 C 3.725636 3.690651 3.397896 3.284494 4.238684 12 H 2.892381 2.933358 3.414590 2.423254 3.320318 13 H 4.567028 4.453033 4.784255 3.937403 4.668211 14 H 2.893003 3.415036 2.933342 2.424107 4.196980 15 H 4.567546 4.784451 4.452856 3.938179 5.328298 16 C 4.941317 3.370801 3.650845 5.011856 3.126293 17 H 5.734002 3.870866 4.274816 5.919921 3.351725 18 C 4.421407 3.242836 3.786238 4.299705 3.083607 19 H 4.880404 3.659651 4.487818 4.765808 3.273713 20 C 4.941328 3.650450 3.370702 5.011986 3.742759 21 H 5.733966 4.274174 3.870670 5.920067 4.280091 22 C 4.421508 3.785852 3.242406 4.300062 4.211787 23 H 4.880520 4.487207 3.658915 4.766342 5.025581 6 7 8 9 10 6 H 0.000000 7 H 3.888672 0.000000 8 O 2.068603 2.083468 0.000000 9 O 3.322578 2.083467 2.332363 0.000000 10 C 4.238509 4.799874 3.880119 3.385159 0.000000 11 C 3.673215 4.800112 3.385017 3.880530 1.542684 12 H 4.196490 3.906394 3.412862 2.519551 1.113530 13 H 5.328085 5.602185 4.854706 4.273228 1.109742 14 H 3.319930 3.906930 2.519545 3.413673 2.178758 15 H 4.667671 5.602701 4.273204 4.855325 2.178128 16 C 3.743406 5.954937 4.606539 4.220071 2.502274 17 H 4.281125 6.682928 5.400986 4.843803 3.500871 18 C 4.212296 5.454330 4.463757 3.646769 1.499187 19 H 5.026353 5.833198 5.173224 3.880306 2.190576 20 C 3.126299 5.954928 4.220217 4.606269 2.918287 21 H 3.351695 6.682857 4.843986 5.400524 4.003676 22 C 3.082973 5.454391 3.646695 4.463688 2.574932 23 H 3.272573 5.833249 3.880121 5.173085 3.541316 11 12 13 14 15 11 C 0.000000 12 H 2.178768 0.000000 13 H 2.178122 1.773501 0.000000 14 H 1.113529 2.273349 2.884625 0.000000 15 H 1.109744 2.884860 2.277005 1.773506 0.000000 16 C 2.918290 3.202708 3.227059 3.685358 3.706882 17 H 4.003679 4.117777 4.142600 4.745376 4.767460 18 C 2.574933 2.122678 2.131809 3.311349 3.318549 19 H 3.541316 2.501929 2.501513 4.203532 4.205290 20 C 2.502276 3.685104 3.707123 3.202866 3.226913 21 H 3.500874 4.745073 4.767750 4.117916 4.142475 22 C 1.499188 3.311135 3.318761 2.122702 2.131792 23 H 2.190575 4.203292 4.205531 2.501821 2.501621 16 17 18 19 20 16 C 0.000000 17 H 1.087396 0.000000 18 C 1.341502 2.129491 0.000000 19 H 2.128225 2.495555 1.089070 0.000000 20 C 1.461757 2.181242 2.439760 3.444631 0.000000 21 H 2.181241 2.445949 3.388745 4.301549 1.087396 22 C 2.439760 3.388745 2.840967 3.929896 1.341502 23 H 3.444631 4.301549 3.929896 5.018716 2.128225 21 22 23 21 H 0.000000 22 C 2.129492 0.000000 23 H 2.495557 1.089070 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691663 0.8251985 0.7935692 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5651841567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000317 0.000000 -0.000040 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.577010419701E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532109 0.000000165 -0.000110217 2 6 -0.000295055 -0.000001146 0.000114684 3 6 -0.000295163 0.000000981 0.000114381 4 1 -0.000053292 0.000000034 -0.000007567 5 1 -0.000018965 0.000001205 0.000017730 6 1 -0.000018979 -0.000001225 0.000017667 7 1 -0.000041160 0.000000000 -0.000018228 8 8 -0.000617136 -0.000002602 -0.000065183 9 8 -0.000616853 0.000002776 -0.000064409 10 6 0.000176548 -0.000003935 -0.000126688 11 6 0.000176451 0.000003575 -0.000126540 12 1 0.000020624 0.000001637 -0.000026629 13 1 -0.000002793 0.000001066 -0.000009145 14 1 0.000020615 -0.000001684 -0.000026617 15 1 -0.000002812 -0.000001110 -0.000009129 16 6 0.000566150 -0.000005078 0.000127627 17 1 0.000057945 0.000001336 0.000022457 18 6 0.000392670 0.000007227 0.000010892 19 1 0.000033350 0.000000831 0.000001759 20 6 0.000566118 0.000005332 0.000127744 21 1 0.000057940 -0.000001294 0.000022477 22 6 0.000392570 -0.000007256 0.000011139 23 1 0.000033336 -0.000000835 0.000001795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617136 RMS 0.000184975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005696998 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.79183 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564736 -0.000249 0.378285 2 6 0 -1.089771 -0.672230 -1.240394 3 6 0 -1.089890 0.672217 -1.240301 4 1 0 -2.291530 -0.000301 1.440782 5 1 0 -0.589200 -1.449170 -1.776076 6 1 0 -0.589462 1.449319 -1.775880 7 1 0 -3.639492 -0.000325 0.153982 8 8 0 -1.962054 1.166028 -0.254372 9 8 0 -1.961856 -1.166331 -0.254543 10 6 0 0.921281 -0.770961 1.498523 11 6 0 0.921389 0.771728 1.498189 12 1 0 -0.130664 -1.135961 1.484673 13 1 0 1.356374 -1.137954 2.451177 14 1 0 -0.130514 1.136855 1.484517 15 1 0 1.356840 1.139081 2.450543 16 6 0 2.245565 -0.731053 -0.624191 17 1 0 2.762047 -1.223355 -1.444769 18 6 0 1.645994 -1.420406 0.358106 19 1 0 1.645186 -2.509271 0.379178 20 6 0 2.245456 0.730704 -0.624643 21 1 0 2.761794 1.222576 -1.445570 22 6 0 1.645863 1.420575 0.357279 23 1 0 1.644902 2.509452 0.377683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290677 0.000000 3 C 2.290677 1.344447 0.000000 4 H 1.097060 3.014037 3.014038 0.000000 5 H 3.262421 1.068252 2.244555 3.917311 0.000000 6 H 3.262419 2.244555 1.068251 3.917314 2.898489 7 H 1.097913 2.982753 2.982751 1.863560 3.889545 8 O 1.457285 2.261042 1.405907 2.083849 3.322585 9 O 1.457286 1.405906 2.261040 2.083851 2.068634 10 C 3.741823 3.399374 3.691710 3.304452 3.669404 11 C 3.742084 3.691831 3.399186 3.304871 4.234982 12 H 2.904934 2.925905 3.408093 2.441514 3.307694 13 H 4.578904 4.452890 4.784134 3.952513 4.663881 14 H 2.905545 3.408534 2.925905 2.442341 4.186811 15 H 4.579419 4.784326 4.452727 3.953279 5.324512 16 C 4.967698 3.392290 3.670697 5.038189 3.142996 17 H 5.761435 3.896410 4.297955 5.946504 3.375147 18 C 4.443816 3.255669 3.797241 4.323538 3.090575 19 H 4.900881 3.671201 4.497245 4.787449 3.280459 20 C 4.967706 3.670302 3.392195 5.038312 3.756717 21 H 5.761394 4.297318 3.896216 5.946641 4.298444 22 C 4.443908 3.796852 3.255249 4.323880 4.216888 23 H 4.900984 4.496633 3.670475 4.787958 5.029968 6 7 8 9 10 6 H 0.000000 7 H 3.889539 0.000000 8 O 2.068634 2.083489 0.000000 9 O 3.322583 2.083488 2.332359 0.000000 10 C 4.234820 4.816878 3.890782 3.397357 0.000000 11 C 3.668968 4.817114 3.397232 3.891175 1.542689 12 H 4.186332 3.920750 3.417224 2.525680 1.113555 13 H 5.324310 5.615157 4.862129 4.281633 1.109748 14 H 3.307333 3.921279 2.525693 3.418013 2.178585 15 H 4.663367 5.615672 4.281629 4.862731 2.178144 16 C 3.757365 5.981088 4.630307 4.245998 2.502247 17 H 4.299470 6.710552 5.426171 4.871874 3.500864 18 C 4.217403 5.476738 4.481382 3.668307 1.499179 19 H 5.030741 5.854344 5.188582 3.900749 2.190592 20 C 3.143010 5.981076 4.246145 4.630032 2.918265 21 H 3.375120 6.710477 4.872052 5.425707 4.003668 22 C 3.089963 5.476793 3.668239 4.481300 2.574935 23 H 3.279344 5.854386 3.900566 5.188429 3.541330 11 12 13 14 15 11 C 0.000000 12 H 2.178595 0.000000 13 H 2.178138 1.773533 0.000000 14 H 1.113554 2.272816 2.884446 0.000000 15 H 1.109750 2.884682 2.277035 1.773537 0.000000 16 C 2.918268 3.202768 3.227092 3.685306 3.706916 17 H 4.003671 4.117893 4.142657 4.745336 4.767512 18 C 2.574935 2.122869 2.131808 3.311248 3.318565 19 H 3.541330 2.502348 2.501420 4.203465 4.205255 20 C 2.502249 3.685051 3.707158 3.202927 3.226946 21 H 3.500867 4.745032 4.767803 4.118033 4.142531 22 C 1.499180 3.311034 3.318778 2.122893 2.131790 23 H 2.190591 4.203224 4.205496 2.502239 2.501529 16 17 18 19 20 16 C 0.000000 17 H 1.087411 0.000000 18 C 1.341493 2.129499 0.000000 19 H 2.128206 2.495544 1.089068 0.000000 20 C 1.461758 2.181244 2.439760 3.444622 0.000000 21 H 2.181243 2.445932 3.388748 4.301534 1.087411 22 C 2.439760 3.388748 2.840982 3.929907 1.341493 23 H 3.444622 4.301534 3.929907 5.018723 2.128207 21 22 23 21 H 0.000000 22 C 2.129499 0.000000 23 H 2.495545 1.089068 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733863 0.8185030 0.7865444 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1723676951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.578105894682E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495461 0.000000164 -0.000105319 2 6 -0.000251041 -0.000001114 0.000131288 3 6 -0.000251138 0.000000958 0.000130996 4 1 -0.000052121 0.000000032 -0.000007981 5 1 -0.000015524 0.000001495 0.000019602 6 1 -0.000015536 -0.000001512 0.000019542 7 1 -0.000036520 0.000000001 -0.000019193 8 8 -0.000553580 -0.000003545 -0.000043710 9 8 -0.000553340 0.000003731 -0.000042970 10 6 0.000137435 -0.000004597 -0.000141161 11 6 0.000137396 0.000004220 -0.000140980 12 1 0.000018475 0.000001714 -0.000027653 13 1 -0.000006362 0.000001305 -0.000011522 14 1 0.000018462 -0.000001749 -0.000027620 15 1 -0.000006355 -0.000001353 -0.000011497 16 6 0.000526783 -0.000006478 0.000119127 17 1 0.000054139 0.000001621 0.000022779 18 6 0.000352173 0.000009323 -0.000003481 19 1 0.000029649 0.000001025 0.000000504 20 6 0.000526695 0.000006727 0.000119206 21 1 0.000054126 -0.000001578 0.000022792 22 6 0.000352020 -0.000009362 -0.000003281 23 1 0.000029626 -0.000001027 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553580 RMS 0.000168523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007533070 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.04950 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578707 -0.000244 0.375422 2 6 0 -1.096377 -0.672230 -1.236577 3 6 0 -1.096499 0.672212 -1.236492 4 1 0 -2.309328 -0.000289 1.438897 5 1 0 -0.593190 -1.449155 -1.769873 6 1 0 -0.593458 1.449295 -1.769695 7 1 0 -3.652614 -0.000323 0.147127 8 8 0 -1.973641 1.166026 -0.255012 9 8 0 -1.973438 -1.166325 -0.255167 10 6 0 0.924730 -0.770968 1.494371 11 6 0 0.924838 0.771725 1.494042 12 1 0 -0.127241 -1.135725 1.474942 13 1 0 1.354626 -1.137969 2.449386 14 1 0 -0.127093 1.136607 1.474802 15 1 0 1.355098 1.139080 2.448760 16 6 0 2.260528 -0.731050 -0.621092 17 1 0 2.781483 -1.223341 -1.438864 18 6 0 1.655659 -1.420413 0.357937 19 1 0 1.654973 -2.509274 0.379113 20 6 0 2.260416 0.730708 -0.621541 21 1 0 2.781223 1.222575 -1.439663 22 6 0 1.655523 1.420581 0.357114 23 1 0 1.654678 2.509454 0.377626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290722 0.000000 3 C 2.290721 1.344443 0.000000 4 H 1.097062 3.013456 3.013456 0.000000 5 H 3.262501 1.068276 2.244552 3.916701 0.000000 6 H 3.262499 2.244552 1.068276 3.916703 2.898450 7 H 1.097905 2.983361 2.983359 1.863623 3.890254 8 O 1.457305 2.261028 1.405892 2.083820 3.322593 9 O 1.457306 1.405891 2.261027 2.083823 2.068674 10 C 3.757677 3.398926 3.691307 3.325080 3.663237 11 C 3.757934 3.691422 3.398753 3.325489 4.229640 12 H 2.916838 2.916571 3.399996 2.460085 3.293049 13 H 4.589864 4.450916 4.782308 3.967362 4.657571 14 H 2.917444 3.400438 2.916594 2.460889 4.175084 15 H 4.590382 4.782498 4.450772 3.968123 5.318989 16 C 4.994528 3.413370 3.690189 5.065684 3.158968 17 H 5.789580 3.922046 4.321206 5.974422 3.398379 18 C 4.466211 3.267408 3.807316 4.348143 3.096082 19 H 4.921309 3.681726 4.505844 4.809764 3.285761 20 C 4.994530 3.689792 3.413277 5.065799 3.770085 21 H 5.789531 4.320569 3.921850 5.974547 4.316694 22 C 4.466294 3.806923 3.266995 4.348467 4.220920 23 H 4.921396 4.505227 3.681006 4.810245 5.033413 6 7 8 9 10 6 H 0.000000 7 H 3.890249 0.000000 8 O 2.068673 2.083516 0.000000 9 O 3.322591 2.083515 2.332352 0.000000 10 C 4.229490 4.833326 3.900365 3.408309 0.000000 11 C 3.662827 4.833560 3.408203 3.900740 1.542693 12 H 4.174609 3.934525 3.420526 2.530347 1.113584 13 H 5.318798 5.627352 4.868216 4.288522 1.109754 14 H 3.292723 3.935052 2.530388 3.421298 2.178430 15 H 4.657087 5.627872 4.288545 4.868806 2.178155 16 C 3.770733 6.007443 4.654149 4.271982 2.502225 17 H 4.317714 6.738601 5.451769 4.900374 3.500863 18 C 4.221441 5.498987 4.498577 3.689282 1.499173 19 H 5.034191 5.875298 5.203536 3.920610 2.190607 20 C 3.158990 6.007427 4.272129 4.653868 2.918248 21 H 3.398352 6.738520 4.900544 5.451301 4.003665 22 C 3.095489 5.499035 3.689218 4.498481 2.574937 23 H 3.284667 5.875327 3.920425 5.203365 3.541344 11 12 13 14 15 11 C 0.000000 12 H 2.178440 0.000000 13 H 2.178149 1.773549 0.000000 14 H 1.113583 2.272332 2.884268 0.000000 15 H 1.109757 2.884509 2.277049 1.773553 0.000000 16 C 2.918251 3.202899 3.227085 3.685328 3.706909 17 H 4.003668 4.118085 4.142668 4.745378 4.767517 18 C 2.574937 2.123083 2.131797 3.311184 3.318566 19 H 3.541344 2.502751 2.501343 4.203420 4.205217 20 C 2.502228 3.685068 3.707156 3.203061 3.226936 21 H 3.500865 4.745068 4.767814 4.118227 4.142539 22 C 1.499173 3.310965 3.318783 2.123107 2.131779 23 H 2.190606 4.203174 4.205463 2.502641 2.501454 16 17 18 19 20 16 C 0.000000 17 H 1.087426 0.000000 18 C 1.341486 2.129509 0.000000 19 H 2.128188 2.495534 1.089067 0.000000 20 C 1.461759 2.181246 2.439761 3.444613 0.000000 21 H 2.181246 2.445916 3.388753 4.301521 1.087426 22 C 2.439761 3.388752 2.840994 3.929916 1.341486 23 H 3.444613 4.301520 3.929917 5.018728 2.128189 21 22 23 21 H 0.000000 22 C 2.129510 0.000000 23 H 2.495535 1.089067 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781355 0.8121036 0.7797189 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8031716034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000267 0.000000 -0.000096 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.579110937322E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-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 -0.000459651 0.000000165 -0.000099780 2 6 -0.000214962 -0.000001075 0.000142199 3 6 -0.000215048 0.000000933 0.000141918 4 1 -0.000050423 0.000000031 -0.000008659 5 1 -0.000012886 0.000001767 0.000020840 6 1 -0.000012894 -0.000001783 0.000020782 7 1 -0.000031943 0.000000002 -0.000019428 8 8 -0.000497545 -0.000004467 -0.000026954 9 8 -0.000497337 0.000004660 -0.000026239 10 6 0.000105527 -0.000005251 -0.000151250 11 6 0.000105551 0.000004857 -0.000151028 12 1 0.000016951 0.000001790 -0.000028119 13 1 -0.000009190 0.000001538 -0.000013598 14 1 0.000016928 -0.000001816 -0.000028068 15 1 -0.000009157 -0.000001590 -0.000013560 16 6 0.000489692 -0.000007902 0.000112376 17 1 0.000050339 0.000001912 0.000023164 18 6 0.000316774 0.000011429 -0.000014712 19 1 0.000026430 0.000001221 -0.000000463 20 6 0.000489552 0.000008141 0.000112422 21 1 0.000050320 -0.000001865 0.000023163 22 6 0.000316576 -0.000011474 -0.000014560 23 1 0.000026396 -0.000001223 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497545 RMS 0.000154169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009650166 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.30717 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592785 -0.000238 0.372511 2 6 0 -1.102498 -0.672230 -1.232197 3 6 0 -1.102622 0.672208 -1.232120 4 1 0 -2.327829 -0.000276 1.437099 5 1 0 -0.596539 -1.449139 -1.762938 6 1 0 -0.596812 1.449270 -1.762778 7 1 0 -3.665700 -0.000321 0.139625 8 8 0 -1.984986 1.166024 -0.255350 9 8 0 -1.984778 -1.166318 -0.255489 10 6 0 0.927556 -0.770976 1.489632 11 6 0 0.927666 0.771721 1.489311 12 1 0 -0.124398 -1.135514 1.464298 13 1 0 1.351923 -1.137978 2.447125 14 1 0 -0.124249 1.136384 1.464182 15 1 0 1.352410 1.139068 2.446507 16 6 0 2.275681 -0.731047 -0.617977 17 1 0 2.801431 -1.223326 -1.432702 18 6 0 1.665089 -1.420419 0.357479 19 1 0 1.664465 -2.509277 0.378731 20 6 0 2.275564 0.730713 -0.618425 21 1 0 2.801160 1.222576 -1.433500 22 6 0 1.664945 1.420585 0.356661 23 1 0 1.664156 2.509456 0.377249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290767 0.000000 3 C 2.290766 1.344438 0.000000 4 H 1.097064 3.012988 3.012988 0.000000 5 H 3.262583 1.068302 2.244549 3.916223 0.000000 6 H 3.262582 2.244548 1.068301 3.916225 2.898409 7 H 1.097899 2.983850 2.983848 1.863689 3.890831 8 O 1.457325 2.261016 1.405881 2.083790 3.322602 9 O 1.457325 1.405880 2.261015 2.083793 2.068719 10 C 3.772903 3.396943 3.689491 3.345784 3.655404 11 C 3.773160 3.689602 3.396787 3.346185 4.222859 12 H 2.928102 2.905580 3.390495 2.478833 3.276634 13 H 4.599913 4.447304 4.778956 3.981846 4.649511 14 H 2.928707 3.390946 2.905636 2.479616 4.162005 15 H 4.600439 4.779146 4.447184 3.982609 5.311934 16 C 5.021664 3.434068 3.709344 5.094082 3.174309 17 H 5.818272 3.947730 4.344526 6.003408 3.421439 18 C 4.488499 3.278169 3.816561 4.373303 3.100315 19 H 4.941608 3.691329 4.513697 4.832560 3.289798 20 C 5.021659 3.708944 3.433975 5.094188 3.782940 21 H 5.818212 4.343887 3.947527 6.003518 4.334852 22 C 4.488569 3.816161 3.277762 4.373607 4.224018 23 H 4.941672 4.513072 3.690611 4.833009 5.036031 6 7 8 9 10 6 H 0.000000 7 H 3.890826 0.000000 8 O 2.068719 2.083546 0.000000 9 O 3.322600 2.083545 2.332342 0.000000 10 C 4.222720 4.849168 3.908943 3.418104 0.000000 11 C 3.655022 4.849403 3.418020 3.909303 1.542697 12 H 4.161527 3.947688 3.422872 2.533699 1.113615 13 H 5.311752 5.638738 4.873065 4.294008 1.109762 14 H 3.276352 3.948218 2.533774 3.423634 2.178294 15 H 4.649062 5.639268 4.294063 4.873645 2.178160 16 C 3.783592 6.033898 4.677998 4.297950 2.502208 17 H 4.335870 6.766958 5.477676 4.929186 3.500865 18 C 4.224547 5.521001 4.515340 3.709694 1.499166 19 H 5.036817 5.895989 5.218083 3.939892 2.190622 20 C 3.174336 6.033876 4.298093 4.677709 2.918235 21 H 3.421407 6.766866 4.929344 5.477201 4.003666 22 C 3.099740 5.521038 3.709631 4.515227 2.574938 23 H 3.288721 5.895999 3.939699 5.217891 3.541357 11 12 13 14 15 11 C 0.000000 12 H 2.178304 0.000000 13 H 2.178153 1.773550 0.000000 14 H 1.113614 2.271898 2.884091 0.000000 15 H 1.109764 2.884341 2.277046 1.773554 0.000000 16 C 2.918238 3.203099 3.227038 3.685423 3.706861 17 H 4.003668 4.118348 4.142634 4.745499 4.767476 18 C 2.574939 2.123319 2.131776 3.311157 3.318551 19 H 3.541357 2.503141 2.501280 4.203396 4.205175 20 C 2.502211 3.685154 3.707117 3.203267 3.226883 21 H 3.500867 4.745178 4.767783 4.118495 4.142500 22 C 1.499167 3.310930 3.318775 2.123344 2.131757 23 H 2.190621 4.203142 4.205431 2.503026 2.501395 16 17 18 19 20 16 C 0.000000 17 H 1.087441 0.000000 18 C 1.341481 2.129522 0.000000 19 H 2.128171 2.495525 1.089066 0.000000 20 C 1.461760 2.181250 2.439762 3.444604 0.000000 21 H 2.181249 2.445902 3.388759 4.301509 1.087441 22 C 2.439762 3.388758 2.841004 3.929924 1.341481 23 H 3.444604 4.301509 3.929924 5.018733 2.128171 21 22 23 21 H 0.000000 22 C 2.129523 0.000000 23 H 2.495527 1.089065 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833648 0.8059849 0.7730925 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4562283080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.580036058822E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424749 0.000000164 -0.000093760 2 6 -0.000185842 -0.000001033 0.000147830 3 6 -0.000185922 0.000000905 0.000147559 4 1 -0.000048270 0.000000031 -0.000009420 5 1 -0.000010930 0.000002002 0.000021458 6 1 -0.000010936 -0.000002014 0.000021400 7 1 -0.000027578 0.000000000 -0.000019081 8 8 -0.000447966 -0.000005291 -0.000014234 9 8 -0.000447790 0.000005492 -0.000013545 10 6 0.000080166 -0.000005863 -0.000157179 11 6 0.000080251 0.000005446 -0.000156919 12 1 0.000015928 0.000001854 -0.000028038 13 1 -0.000011292 0.000001756 -0.000015336 14 1 0.000015890 -0.000001869 -0.000027971 15 1 -0.000011235 -0.000001809 -0.000015278 16 6 0.000454461 -0.000009291 0.000106994 17 1 0.000046546 0.000002194 0.000023536 18 6 0.000285767 0.000013462 -0.000023138 19 1 0.000023617 0.000001412 -0.000001184 20 6 0.000454272 0.000009521 0.000107005 21 1 0.000046520 -0.000002144 0.000023522 22 6 0.000285516 -0.000013511 -0.000023042 23 1 0.000023574 -0.000001414 -0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454461 RMS 0.000141447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 63 Maximum DWI gradient std dev = 0.011980858 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.56487 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.606891 -0.000233 0.369580 2 6 0 -1.108219 -0.672230 -1.227361 3 6 0 -1.108345 0.672203 -1.227294 4 1 0 -2.346824 -0.000263 1.435376 5 1 0 -0.599378 -1.449122 -1.755417 6 1 0 -0.599656 1.449243 -1.755278 7 1 0 -3.678691 -0.000319 0.131641 8 8 0 -1.996095 1.166021 -0.255428 9 8 0 -1.995882 -1.166310 -0.255550 10 6 0 0.929837 -0.770985 1.484382 11 6 0 0.929950 0.771716 1.484071 12 1 0 -0.122052 -1.135328 1.452875 13 1 0 1.348394 -1.137979 2.444443 14 1 0 -0.121900 1.136186 1.452792 15 1 0 1.348904 1.139045 2.443833 16 6 0 2.290978 -0.731045 -0.614828 17 1 0 2.821795 -1.223312 -1.426287 18 6 0 1.674295 -1.420424 0.356777 19 1 0 1.673676 -2.509280 0.378074 20 6 0 2.290853 0.730718 -0.615277 21 1 0 2.821508 1.222577 -1.427089 22 6 0 1.674141 1.420588 0.355962 23 1 0 1.673346 2.509457 0.376596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290812 0.000000 3 C 2.290811 1.344433 0.000000 4 H 1.097067 3.012615 3.012615 0.000000 5 H 3.262668 1.068327 2.244545 3.915855 0.000000 6 H 3.262666 2.244544 1.068327 3.915856 2.898365 7 H 1.097894 2.984239 2.984237 1.863758 3.891297 8 O 1.457345 2.261005 1.405873 2.083758 3.322613 9 O 1.457346 1.405872 2.261004 2.083760 2.068769 10 C 3.787517 3.393667 3.686484 3.366440 3.646186 11 C 3.787775 3.686594 3.393530 3.366834 4.214884 12 H 2.938774 2.893207 3.379829 2.497656 3.258750 13 H 4.609100 4.442298 4.774304 3.995904 4.639984 14 H 2.939384 3.380298 2.893305 2.498421 4.147820 15 H 4.609641 4.774498 4.442205 3.996675 5.303595 16 C 5.048986 3.454445 3.728219 5.123142 3.189159 17 H 5.847366 3.973445 4.367903 6.033206 3.444378 18 C 4.510616 3.288110 3.825109 4.398821 3.103511 19 H 4.961718 3.700150 4.520917 4.855665 3.292795 20 C 5.048973 3.727814 3.454350 5.123236 3.795399 21 H 5.847290 4.367257 3.973232 6.033298 4.352958 22 C 4.510671 3.824699 3.287706 4.399103 4.226352 23 H 4.961756 4.520278 3.699428 4.856076 5.037966 6 7 8 9 10 6 H 0.000000 7 H 3.891292 0.000000 8 O 2.068769 2.083579 0.000000 9 O 3.322611 2.083578 2.332331 0.000000 10 C 4.214755 4.864398 3.916633 3.426876 0.000000 11 C 3.645836 4.864636 3.426817 3.916978 1.542701 12 H 4.147331 3.960251 3.424404 2.535925 1.113647 13 H 5.303421 5.649328 4.876815 4.298249 1.109771 14 H 3.258522 3.960789 2.536043 3.425161 2.178176 15 H 4.639574 5.649876 4.298344 4.877389 2.178159 16 C 3.796056 6.060373 4.701810 4.323853 2.502196 17 H 4.353977 6.795526 5.503806 4.958213 3.500871 18 C 4.226893 5.542729 4.531695 3.729573 1.499160 19 H 5.038763 5.916372 5.232245 3.958624 2.190636 20 C 3.189189 6.060343 4.323992 4.701512 2.918226 21 H 3.444336 6.795418 4.958355 5.503320 4.003670 22 C 3.102952 5.542753 3.729509 4.531563 2.574940 23 H 3.291729 5.916357 3.958418 5.232027 3.541369 11 12 13 14 15 11 C 0.000000 12 H 2.178187 0.000000 13 H 2.178152 1.773535 0.000000 14 H 1.113645 2.271514 2.883915 0.000000 15 H 1.109773 2.884178 2.277024 1.773538 0.000000 16 C 2.918229 3.203367 3.226949 3.685591 3.706770 17 H 4.003672 4.118683 4.142552 4.745699 4.767385 18 C 2.574940 2.123576 2.131745 3.311166 3.318518 19 H 3.541369 2.503515 2.501231 4.203396 4.205129 20 C 2.502198 3.685307 3.707040 3.203543 3.226787 21 H 3.500873 4.745361 4.767709 4.118837 4.142411 22 C 1.499161 3.310927 3.318755 2.123601 2.131725 23 H 2.190635 4.203128 4.205399 2.503393 2.501352 16 17 18 19 20 16 C 0.000000 17 H 1.087455 0.000000 18 C 1.341477 2.129537 0.000000 19 H 2.128154 2.495517 1.089064 0.000000 20 C 1.461762 2.181254 2.439763 3.444596 0.000000 21 H 2.181254 2.445890 3.388766 4.301499 1.087455 22 C 2.439763 3.388765 2.841013 3.929931 1.341477 23 H 3.444596 4.301498 3.929931 5.018737 2.128154 21 22 23 21 H 0.000000 22 C 2.129537 0.000000 23 H 2.495518 1.089064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7890159 0.8001194 0.7666547 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1292015295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000225 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.580888973445E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-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 -0.000390771 0.000000163 -0.000087352 2 6 -0.000162719 -0.000000990 0.000148617 3 6 -0.000162793 0.000000879 0.000148358 4 1 -0.000045720 0.000000029 -0.000010115 5 1 -0.000009544 0.000002180 0.000021477 6 1 -0.000009548 -0.000002190 0.000021422 7 1 -0.000023538 0.000000002 -0.000018275 8 8 -0.000403909 -0.000005952 -0.000004975 9 8 -0.000403750 0.000006161 -0.000004303 10 6 0.000060691 -0.000006398 -0.000159186 11 6 0.000060826 0.000005957 -0.000158888 12 1 0.000015288 0.000001895 -0.000027439 13 1 -0.000012700 0.000001946 -0.000016701 14 1 0.000015231 -0.000001896 -0.000027356 15 1 -0.000012616 -0.000002002 -0.000016622 16 6 0.000420688 -0.000010592 0.000102607 17 1 0.000042752 0.000002455 0.000023826 18 6 0.000258504 0.000015344 -0.000029063 19 1 0.000021150 0.000001590 -0.000001694 20 6 0.000420448 0.000010811 0.000102583 21 1 0.000042722 -0.000002400 0.000023797 22 6 0.000258212 -0.000015400 -0.000029026 23 1 0.000021097 -0.000001592 -0.000001695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420688 RMS 0.000129948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014436119 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 10.82257 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620964 -0.000226 0.366655 2 6 0 -1.113641 -0.672230 -1.222184 3 6 0 -1.113770 0.672199 -1.222127 4 1 0 -2.366121 -0.000248 1.433715 5 1 0 -0.601860 -1.449103 -1.747472 6 1 0 -0.602143 1.449215 -1.747353 7 1 0 -3.691551 -0.000316 0.123334 8 8 0 -2.006988 1.166018 -0.255295 9 8 0 -2.006770 -1.166301 -0.255399 10 6 0 0.931668 -0.770994 1.478707 11 6 0 0.931787 0.771710 1.478407 12 1 0 -0.120105 -1.135166 1.440821 13 1 0 1.344187 -1.137973 2.441395 14 1 0 -0.119946 1.136015 1.440781 15 1 0 1.344732 1.139009 2.440794 16 6 0 2.306383 -0.731042 -0.611627 17 1 0 2.842491 -1.223299 -1.419625 18 6 0 1.683303 -1.420429 0.355879 19 1 0 1.682634 -2.509284 0.377189 20 6 0 2.306248 0.730723 -0.612077 21 1 0 2.842182 1.222581 -1.420433 22 6 0 1.683136 1.420591 0.355066 23 1 0 1.682277 2.509458 0.375711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290856 0.000000 3 C 2.290855 1.344429 0.000000 4 H 1.097069 3.012319 3.012318 0.000000 5 H 3.262754 1.068354 2.244541 3.915577 0.000000 6 H 3.262752 2.244540 1.068353 3.915578 2.898318 7 H 1.097889 2.984544 2.984543 1.863830 3.891669 8 O 1.457366 2.260995 1.405866 2.083724 3.322625 9 O 1.457366 1.405866 2.260994 2.083727 2.068823 10 C 3.801570 3.389374 3.682543 3.386958 3.635900 11 C 3.801831 3.682653 3.389261 3.387346 4.205993 12 H 2.948935 2.879761 3.368268 2.516481 3.239731 13 H 4.617514 4.436176 4.768613 4.009517 4.629310 14 H 2.949556 3.368763 2.879911 2.517230 4.132800 15 H 4.618079 4.768815 4.436117 4.010305 5.294253 16 C 5.076404 3.474594 3.746898 5.152647 3.203691 17 H 5.876738 3.999205 4.391346 6.063583 3.467279 18 C 4.532528 3.297421 3.833121 4.424531 3.105943 19 H 4.981610 3.708358 4.527640 4.878926 3.295008 20 C 5.076379 3.746485 3.474495 5.152729 3.807605 21 H 5.876641 4.390689 3.998976 6.063653 4.371073 22 C 4.532564 3.832699 3.297016 4.424788 4.228122 23 H 4.981614 4.526982 3.707625 4.879295 5.039384 6 7 8 9 10 6 H 0.000000 7 H 3.891664 0.000000 8 O 2.068823 2.083614 0.000000 9 O 3.322623 2.083613 2.332319 0.000000 10 C 4.205873 4.879050 3.923579 3.434794 0.000000 11 C 3.635585 4.879293 3.434763 3.923912 1.542704 12 H 4.132292 3.972264 3.425286 2.537250 1.113679 13 H 5.294087 5.659181 4.879640 4.301443 1.109781 14 H 3.239569 3.972817 2.537420 3.426046 2.178075 15 H 4.628944 5.659755 4.301587 4.880213 2.178151 16 C 3.808269 6.086817 4.725567 4.349671 2.502186 17 H 4.372098 6.824230 5.530095 4.987384 3.500879 18 C 4.228677 5.564158 4.547691 3.748984 1.499155 19 H 5.040198 5.936432 5.246064 3.976867 2.190649 20 C 3.203720 6.086776 4.349803 4.725256 2.918219 21 H 3.467220 6.824102 4.987504 5.529593 4.003676 22 C 3.105396 5.564166 3.748915 4.547536 2.574940 23 H 3.293947 5.936386 3.976641 5.245814 3.541381 11 12 13 14 15 11 C 0.000000 12 H 2.178087 0.000000 13 H 2.178144 1.773501 0.000000 14 H 1.113676 2.271181 2.883737 0.000000 15 H 1.109784 2.884018 2.276982 1.773504 0.000000 16 C 2.918222 3.203701 3.226819 3.685831 3.706634 17 H 4.003678 4.119088 4.142423 4.745979 4.767244 18 C 2.574941 2.123854 2.131703 3.311212 3.318467 19 H 3.541380 2.503873 2.501197 4.203418 4.205078 20 C 2.502189 3.685528 3.706923 3.203889 3.226644 21 H 3.500881 4.745618 4.767591 4.119253 4.142272 22 C 1.499155 3.310956 3.318720 2.123880 2.131682 23 H 2.190648 4.203132 4.205367 2.503742 2.501327 16 17 18 19 20 16 C 0.000000 17 H 1.087469 0.000000 18 C 1.341474 2.129552 0.000000 19 H 2.128136 2.495508 1.089063 0.000000 20 C 1.461765 2.181259 2.439765 3.444588 0.000000 21 H 2.181259 2.445880 3.388774 4.301489 1.087469 22 C 2.439765 3.388773 2.841020 3.929937 1.341474 23 H 3.444588 4.301489 3.929937 5.018742 2.128136 21 22 23 21 H 0.000000 22 C 2.129552 0.000000 23 H 2.495509 1.089063 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7950232 0.7944697 0.7603857 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8189456581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.581675058955E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-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 -0.000357690 0.000000160 -0.000080620 2 6 -0.000144659 -0.000000945 0.000145046 3 6 -0.000144720 0.000000854 0.000144807 4 1 -0.000042817 0.000000028 -0.000010625 5 1 -0.000008618 0.000002290 0.000020936 6 1 -0.000008619 -0.000002297 0.000020883 7 1 -0.000019909 0.000000003 -0.000017106 8 8 -0.000364534 -0.000006408 0.000001335 9 8 -0.000364385 0.000006627 0.000001987 10 6 0.000046418 -0.000006836 -0.000157533 11 6 0.000046601 0.000006366 -0.000157197 12 1 0.000014928 0.000001907 -0.000026366 13 1 -0.000013460 0.000002104 -0.000017672 14 1 0.000014847 -0.000001897 -0.000026268 15 1 -0.000013349 -0.000002158 -0.000017567 16 6 0.000387997 -0.000011771 0.000098856 17 1 0.000038955 0.000002685 0.000023976 18 6 0.000234417 0.000017017 -0.000032757 19 1 0.000018977 0.000001747 -0.000002019 20 6 0.000387703 0.000011979 0.000098795 21 1 0.000038923 -0.000002625 0.000023930 22 6 0.000234080 -0.000017079 -0.000032786 23 1 0.000018915 -0.000001750 -0.000002032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387997 RMS 0.000119333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.017014012 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.08029 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634961 -0.000219 0.363759 2 6 0 -1.118882 -0.672229 -1.216788 3 6 0 -1.119013 0.672195 -1.216740 4 1 0 -2.385549 -0.000233 1.432103 5 1 0 -0.604148 -1.449084 -1.739266 6 1 0 -0.604436 1.449186 -1.739168 7 1 0 -3.704259 -0.000313 0.114857 8 8 0 -2.017699 1.166015 -0.254999 9 8 0 -2.017476 -1.166291 -0.255085 10 6 0 0.933155 -0.771003 1.472697 11 6 0 0.933283 0.771704 1.472410 12 1 0 -0.118444 -1.135028 1.428288 13 1 0 1.339468 -1.137959 2.438044 14 1 0 -0.118277 1.135870 1.428303 15 1 0 1.340058 1.138960 2.437452 16 6 0 2.321875 -0.731040 -0.608352 17 1 0 2.863445 -1.223287 -1.412722 18 6 0 1.692152 -1.420433 0.354836 19 1 0 1.691378 -2.509287 0.376126 20 6 0 2.321727 0.730728 -0.608805 21 1 0 2.863108 1.222586 -1.413541 22 6 0 1.691969 1.420592 0.354023 23 1 0 1.690985 2.509459 0.374643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290900 0.000000 3 C 2.290899 1.344425 0.000000 4 H 1.097071 3.012084 3.012083 0.000000 5 H 3.262839 1.068380 2.244536 3.915372 0.000000 6 H 3.262837 2.244535 1.068379 3.915372 2.898270 7 H 1.097885 2.984782 2.984780 1.863903 3.891965 8 O 1.457386 2.260986 1.405860 2.083689 3.322637 9 O 1.457387 1.405860 2.260984 2.083692 2.068879 10 C 3.815141 3.384367 3.677946 3.407277 3.624886 11 C 3.815408 3.678058 3.384280 3.407661 4.196481 12 H 2.958693 2.865569 3.356094 2.535259 3.219928 13 H 4.625278 4.429242 4.762167 4.022697 4.617831 14 H 2.959332 3.356626 2.865784 2.535994 4.117225 15 H 4.625874 4.762380 4.429224 4.023510 5.284210 16 C 5.103853 3.494632 3.765490 5.182410 3.218099 17 H 5.906289 4.025044 4.414888 6.094328 3.490246 18 C 4.554228 3.306316 3.840781 4.450294 3.107906 19 H 5.001278 3.716143 4.534022 4.902222 3.296719 20 C 5.103814 3.765066 3.494525 5.182476 3.819721 21 H 5.906167 4.414213 4.024792 6.094373 4.389280 22 C 4.554242 3.840342 3.305906 4.450522 4.229545 23 H 5.001241 4.533337 3.715391 4.902541 5.040467 6 7 8 9 10 6 H 0.000000 7 H 3.891961 0.000000 8 O 2.068879 2.083650 0.000000 9 O 3.322635 2.083649 2.332306 0.000000 10 C 4.196368 4.893189 3.929951 3.442050 0.000000 11 C 3.624610 4.893440 3.442052 3.930272 1.542708 12 H 4.116689 3.983810 3.425700 2.537921 1.113709 13 H 5.284050 5.668388 4.881736 4.303814 1.109794 14 H 3.219843 3.984384 2.538152 3.426470 2.177992 15 H 4.617516 5.668997 4.304017 4.882312 2.178137 16 C 3.820396 6.113205 4.749271 4.375409 2.502179 17 H 4.390317 6.853021 5.556497 5.016649 3.500888 18 C 4.230117 5.585301 4.563399 3.768015 1.499149 19 H 5.041304 5.956183 5.259603 3.994705 2.190662 20 C 3.218126 6.113151 4.375532 4.748946 2.918215 21 H 3.490164 6.852867 5.016743 5.555975 4.003684 22 C 3.107369 5.585288 3.767938 4.563218 2.574941 23 H 3.295654 5.956098 3.994450 5.259313 3.541392 11 12 13 14 15 11 C 0.000000 12 H 2.178004 0.000000 13 H 2.178130 1.773450 0.000000 14 H 1.113706 2.270898 2.883556 0.000000 15 H 1.109797 2.883862 2.276919 1.773453 0.000000 16 C 2.918218 3.204101 3.226644 3.686143 3.706451 17 H 4.003686 4.119562 4.142244 4.746337 4.767049 18 C 2.574941 2.124151 2.131650 3.311294 3.318396 19 H 3.541391 2.504215 2.501177 4.203463 4.205021 20 C 2.502182 3.685815 3.706766 3.204305 3.226455 21 H 3.500891 4.745945 4.767427 4.119740 4.142080 22 C 1.499150 3.311017 3.318672 2.124178 2.131627 23 H 2.190661 4.203152 4.205335 2.504072 2.501319 16 17 18 19 20 16 C 0.000000 17 H 1.087482 0.000000 18 C 1.341471 2.129567 0.000000 19 H 2.128118 2.495499 1.089062 0.000000 20 C 1.461768 2.181265 2.439767 3.444580 0.000000 21 H 2.181265 2.445873 3.388782 4.301481 1.087482 22 C 2.439768 3.388782 2.841025 3.929942 1.341471 23 H 3.444580 4.301480 3.929942 5.018746 2.128118 21 22 23 21 H 0.000000 22 C 2.129568 0.000000 23 H 2.495500 1.089062 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8013159 0.7889910 0.7542594 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5217091071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.582397877786E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-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 -0.000325479 0.000000157 -0.000073599 2 6 -0.000130753 -0.000000900 0.000137667 3 6 -0.000130814 0.000000835 0.000137440 4 1 -0.000039612 0.000000027 -0.000010872 5 1 -0.000008047 0.000002327 0.000019888 6 1 -0.000008048 -0.000002331 0.000019837 7 1 -0.000016739 0.000000002 -0.000015662 8 8 -0.000329077 -0.000006636 0.000005159 9 8 -0.000328948 0.000006864 0.000005775 10 6 0.000036646 -0.000007158 -0.000152544 11 6 0.000036861 0.000006659 -0.000152178 12 1 0.000014756 0.000001891 -0.000024875 13 1 -0.000013633 0.000002221 -0.000018244 14 1 0.000014647 -0.000001868 -0.000024765 15 1 -0.000013496 -0.000002275 -0.000018108 16 6 0.000356086 -0.000012790 0.000095417 17 1 0.000035161 0.000002877 0.000023937 18 6 0.000212985 0.000018429 -0.000034485 19 1 0.000017054 0.000001880 -0.000002182 20 6 0.000355737 0.000012981 0.000095321 21 1 0.000035126 -0.000002810 0.000023872 22 6 0.000212604 -0.000018501 -0.000034588 23 1 0.000016984 -0.000001883 -0.000002210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356086 RMS 0.000109336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019756361 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.33803 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648848 -0.000212 0.360911 2 6 0 -1.124061 -0.672229 -1.211294 3 6 0 -1.124195 0.672192 -1.211256 4 1 0 -2.404952 -0.000217 1.430530 5 1 0 -0.606412 -1.449063 -1.730968 6 1 0 -0.606705 1.449157 -1.730892 7 1 0 -3.716810 -0.000310 0.106355 8 8 0 -2.028273 1.166013 -0.254590 9 8 0 -2.028044 -1.166281 -0.254657 10 6 0 0.934416 -0.771014 1.466443 11 6 0 0.934554 0.771697 1.466172 12 1 0 -0.116955 -1.134914 1.415429 13 1 0 1.334406 -1.137937 2.434456 14 1 0 -0.116777 1.135750 1.415510 15 1 0 1.335053 1.138898 2.433874 16 6 0 2.337439 -0.731038 -0.604982 17 1 0 2.884594 -1.223276 -1.405587 18 6 0 1.700891 -1.420438 0.353701 19 1 0 1.699960 -2.509292 0.374936 20 6 0 2.337276 0.730734 -0.605441 21 1 0 2.884221 1.222592 -1.406422 22 6 0 1.700686 1.420593 0.352885 23 1 0 1.699522 2.509459 0.373444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290941 0.000000 3 C 2.290940 1.344421 0.000000 4 H 1.097073 3.011896 3.011895 0.000000 5 H 3.262924 1.068406 2.244532 3.915223 0.000000 6 H 3.262922 2.244530 1.068406 3.915222 2.898220 7 H 1.097880 2.984966 2.984964 1.863977 3.892199 8 O 1.457407 2.260976 1.405854 2.083652 3.322650 9 O 1.457408 1.405855 2.260975 2.083655 2.068936 10 C 3.828331 3.378959 3.672982 3.427361 3.613494 11 C 3.828605 3.673097 3.378901 3.427744 4.186652 12 H 2.968171 2.850967 3.343597 2.553957 3.199699 13 H 4.632529 4.421814 4.755260 4.035477 4.605902 14 H 2.968833 3.344175 2.851258 2.554681 4.101380 15 H 4.633165 4.755488 4.421842 4.036325 5.273778 16 C 5.131288 3.514691 3.784116 5.212263 3.232594 17 H 5.935940 4.051014 4.438575 6.125254 3.513400 18 C 4.575732 3.315023 3.848285 4.475995 3.109712 19 H 5.020738 3.723710 4.540230 4.925448 3.298222 20 C 5.131233 3.783677 3.514572 5.212312 3.831922 21 H 5.935788 4.437876 4.050732 6.125269 4.407674 22 C 4.575718 3.847824 3.314602 4.476191 4.230847 23 H 5.020650 4.539510 3.722929 4.925710 5.041407 6 7 8 9 10 6 H 0.000000 7 H 3.892195 0.000000 8 O 2.068935 2.083686 0.000000 9 O 3.322648 2.083686 2.332293 0.000000 10 C 4.186545 4.906906 3.935931 3.448854 0.000000 11 C 3.613261 4.907167 3.448891 3.936242 1.542710 12 H 4.100806 3.994991 3.425837 2.538195 1.113736 13 H 5.273622 5.677062 4.883314 4.305601 1.109808 14 H 3.199702 3.995592 2.538496 3.426623 2.177923 15 H 4.605644 5.677716 4.305872 4.883899 2.178117 16 C 3.832611 6.139536 4.772946 4.401092 2.502174 17 H 4.408729 6.881871 5.582988 5.045979 3.500899 18 C 4.231441 5.606195 4.578908 3.786773 1.499143 19 H 5.042274 5.975660 5.272938 4.012241 2.190674 20 C 3.232614 6.139465 4.401202 4.772602 2.918212 21 H 3.513286 6.881686 5.046040 5.582439 4.003693 22 C 3.109179 5.606157 3.786683 4.578695 2.574940 23 H 3.297143 5.975528 4.011948 5.272601 3.541403 11 12 13 14 15 11 C 0.000000 12 H 2.177937 0.000000 13 H 2.178108 1.773380 0.000000 14 H 1.113732 2.270664 2.883372 0.000000 15 H 1.109811 2.883709 2.276834 1.773383 0.000000 16 C 2.918215 3.204564 3.226426 3.686524 3.706222 17 H 4.003695 4.120102 4.142016 4.746769 4.766802 18 C 2.574941 2.124466 2.131587 3.311412 3.318306 19 H 3.541402 2.504540 2.501173 4.203529 4.204957 20 C 2.502176 3.686164 3.706568 3.204786 3.226217 21 H 3.500901 4.746339 4.767218 4.120295 4.141835 22 C 1.499144 3.311108 3.318610 2.124495 2.131561 23 H 2.190673 4.203187 4.205303 2.504380 2.501329 16 17 18 19 20 16 C 0.000000 17 H 1.087495 0.000000 18 C 1.341469 2.129582 0.000000 19 H 2.128100 2.495488 1.089061 0.000000 20 C 1.461772 2.181272 2.439770 3.444572 0.000000 21 H 2.181271 2.445868 3.388791 4.301473 1.087495 22 C 2.439770 3.388791 2.841030 3.929946 1.341469 23 H 3.444572 4.301472 3.929947 5.018751 2.128100 21 22 23 21 H 0.000000 22 C 2.129583 0.000000 23 H 2.495489 1.089061 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078190 0.7836347 0.7482455 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2333577157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000188 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.583059720711E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294119 0.000000154 -0.000066327 2 6 -0.000120131 -0.000000849 0.000127090 3 6 -0.000120183 0.000000815 0.000126885 4 1 -0.000036159 0.000000026 -0.000010806 5 1 -0.000007735 0.000002288 0.000018399 6 1 -0.000007735 -0.000002289 0.000018353 7 1 -0.000014048 0.000000002 -0.000014020 8 8 -0.000296879 -0.000006625 0.000006944 9 8 -0.000296761 0.000006863 0.000007517 10 6 0.000030612 -0.000007367 -0.000144619 11 6 0.000030851 0.000006833 -0.000144228 12 1 0.000014695 0.000001850 -0.000023043 13 1 -0.000013301 0.000002300 -0.000018429 14 1 0.000014554 -0.000001816 -0.000022923 15 1 -0.000013139 -0.000002347 -0.000018264 16 6 0.000324753 -0.000013619 0.000092004 17 1 0.000031379 0.000003025 0.000023677 18 6 0.000193733 0.000019546 -0.000034511 19 1 0.000015343 0.000001986 -0.000002208 20 6 0.000324355 0.000013795 0.000091870 21 1 0.000031345 -0.000002952 0.000023590 22 6 0.000193304 -0.000019629 -0.000034704 23 1 0.000015264 -0.000001989 -0.000002248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324753 RMS 0.000099774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022532717 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.59576 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662605 -0.000204 0.358133 2 6 0 -1.129304 -0.672228 -1.205824 3 6 0 -1.129440 0.672190 -1.205796 4 1 0 -2.424187 -0.000201 1.428989 5 1 0 -0.608824 -1.449041 -1.722747 6 1 0 -0.609122 1.449128 -1.722692 7 1 0 -3.729210 -0.000306 0.097973 8 8 0 -2.038757 1.166011 -0.254117 9 8 0 -2.038523 -1.166270 -0.254166 10 6 0 0.935566 -0.771024 1.460038 11 6 0 0.935717 0.771688 1.459786 12 1 0 -0.115522 -1.134822 1.402389 13 1 0 1.329168 -1.137907 2.430701 14 1 0 -0.115331 1.135654 1.402549 15 1 0 1.329884 1.138822 2.430128 16 6 0 2.353070 -0.731036 -0.601499 17 1 0 2.905882 -1.223266 -1.398230 18 6 0 1.709572 -1.420442 0.352525 19 1 0 1.708436 -2.509296 0.373674 20 6 0 2.352886 0.730740 -0.601966 21 1 0 2.905464 1.222599 -1.399087 22 6 0 1.709340 1.420592 0.351704 23 1 0 1.707942 2.509460 0.372165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290980 0.000000 3 C 2.290979 1.344419 0.000000 4 H 1.097075 3.011741 3.011739 0.000000 5 H 3.263006 1.068432 2.244527 3.915114 0.000000 6 H 3.263004 2.244526 1.068432 3.915113 2.898170 7 H 1.097875 2.985109 2.985108 1.864051 3.892385 8 O 1.457428 2.260967 1.405848 2.083615 3.322661 9 O 1.457429 1.405848 2.260966 2.083618 2.068992 10 C 3.841249 3.373466 3.667941 3.447184 3.602079 11 C 3.841533 3.668062 3.373440 3.447567 4.176813 12 H 2.977492 2.836287 3.331059 2.572549 3.179396 13 H 4.639413 4.414210 4.748190 4.047898 4.593882 14 H 2.978184 3.331694 2.836667 2.573263 4.085543 15 H 4.640098 4.748437 4.414291 4.048791 5.263269 16 C 5.158682 3.534911 3.802906 5.242059 3.247390 17 H 5.965629 4.077179 4.462466 6.156191 3.536869 18 C 4.597068 3.323777 3.855835 4.501536 3.111677 19 H 5.040018 3.731273 4.546440 4.948517 3.299820 20 C 5.158606 3.802448 3.534775 5.242087 3.844388 21 H 5.965439 4.461734 4.076857 6.156171 4.426357 22 C 4.597022 3.855346 3.323340 4.501694 4.232261 23 H 5.039870 4.545674 3.730450 4.948713 5.042399 6 7 8 9 10 6 H 0.000000 7 H 3.892382 0.000000 8 O 2.068991 2.083722 0.000000 9 O 3.322659 2.083722 2.332281 0.000000 10 C 4.176711 4.920302 3.941704 3.455419 0.000000 11 C 3.601891 4.920575 3.455495 3.942006 1.542713 12 H 4.084920 4.005917 3.425884 2.538325 1.113759 13 H 5.263116 5.685327 4.884588 4.307047 1.109825 14 H 3.179501 4.006551 2.538706 3.426693 2.177869 15 H 4.593686 5.686036 4.307395 4.885187 2.178089 16 C 3.845096 6.165822 4.796624 4.426754 2.502169 17 H 4.427439 6.910767 5.609553 5.075359 3.500909 18 C 4.232884 5.626894 4.594314 3.805377 1.499137 19 H 5.043307 5.994918 5.286157 4.029591 2.190686 20 C 3.247399 6.165730 4.426848 4.796257 2.918210 21 H 3.536714 6.910542 5.075379 5.608970 4.003702 22 C 3.111141 5.626826 3.805268 4.594063 2.574940 23 H 3.298714 5.994725 4.029247 5.285762 3.541413 11 12 13 14 15 11 C 0.000000 12 H 2.177884 0.000000 13 H 2.178080 1.773292 0.000000 14 H 1.113754 2.270476 2.883184 0.000000 15 H 1.109828 2.883558 2.276729 1.773295 0.000000 16 C 2.918213 3.205083 3.226167 3.686969 3.705946 17 H 4.003704 4.120700 4.141742 4.747272 4.766503 18 C 2.574940 2.124796 2.131513 3.311562 3.318196 19 H 3.541412 2.504847 2.501183 4.203614 4.204887 20 C 2.502172 3.686570 3.706333 3.205328 3.225934 21 H 3.500911 4.746795 4.766967 4.120913 4.141540 22 C 1.499138 3.311224 3.318535 2.124827 2.131485 23 H 2.190685 4.203234 4.205273 2.504667 2.501357 16 17 18 19 20 16 C 0.000000 17 H 1.087507 0.000000 18 C 1.341467 2.129596 0.000000 19 H 2.128080 2.495475 1.089060 0.000000 20 C 1.461776 2.181279 2.439772 3.444564 0.000000 21 H 2.181279 2.445865 3.388801 4.301465 1.087507 22 C 2.439772 3.388800 2.841035 3.929950 1.341467 23 H 3.444564 4.301464 3.929951 5.018756 2.128081 21 22 23 21 H 0.000000 22 C 2.129597 0.000000 23 H 2.495476 1.089060 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144543 0.7783511 0.7423129 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9496129257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.583662135033E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-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 -0.000263631 0.000000147 -0.000058859 2 6 -0.000111922 -0.000000787 0.000114008 3 6 -0.000111969 0.000000790 0.000113830 4 1 -0.000032525 0.000000024 -0.000010403 5 1 -0.000007586 0.000002175 0.000016558 6 1 -0.000007584 -0.000002171 0.000016517 7 1 -0.000011830 0.000000002 -0.000012246 8 8 -0.000267345 -0.000006387 0.000007155 9 8 -0.000267241 0.000006636 0.000007676 10 6 0.000027512 -0.000007460 -0.000134270 11 6 0.000027758 0.000006891 -0.000133870 12 1 0.000014677 0.000001792 -0.000020957 13 1 -0.000012560 0.000002340 -0.000018261 14 1 0.000014499 -0.000001747 -0.000020832 15 1 -0.000012380 -0.000002380 -0.000018060 16 6 0.000293918 -0.000014227 0.000088383 17 1 0.000027636 0.000003127 0.000023177 18 6 0.000176224 0.000020344 -0.000033123 19 1 0.000013808 0.000002057 -0.000002115 20 6 0.000293460 0.000014379 0.000088212 21 1 0.000027605 -0.000003046 0.000023068 22 6 0.000175753 -0.000020437 -0.000033414 23 1 0.000013722 -0.000002062 -0.000002172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293918 RMS 0.000090536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025340991 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.85351 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676210 -0.000196 0.355449 2 6 0 -1.134732 -0.672227 -1.200498 3 6 0 -1.134870 0.672190 -1.200479 4 1 0 -2.443115 -0.000184 1.427478 5 1 0 -0.611550 -1.449019 -1.714770 6 1 0 -0.611851 1.449101 -1.714736 7 1 0 -3.741470 -0.000302 0.089852 8 8 0 -2.049199 1.166011 -0.253628 9 8 0 -2.048960 -1.166259 -0.253658 10 6 0 0.936718 -0.771036 1.453572 11 6 0 0.936882 0.771679 1.453340 12 1 0 -0.114034 -1.134752 1.389304 13 1 0 1.323912 -1.137869 2.426848 14 1 0 -0.113829 1.135578 1.389556 15 1 0 1.324710 1.138734 2.426284 16 6 0 2.368761 -0.731035 -0.597886 17 1 0 2.927256 -1.223257 -1.390665 18 6 0 1.718252 -1.420447 0.351363 19 1 0 1.716868 -2.509302 0.372392 20 6 0 2.368552 0.730745 -0.598364 21 1 0 2.926783 1.222608 -1.391551 22 6 0 1.717987 1.420591 0.350532 23 1 0 1.716305 2.509459 0.370858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291016 0.000000 3 C 2.291014 1.344417 0.000000 4 H 1.097077 3.011605 3.011602 0.000000 5 H 3.263084 1.068457 2.244524 3.915032 0.000000 6 H 3.263082 2.244522 1.068457 3.915030 2.898120 7 H 1.097870 2.985225 2.985224 1.864126 3.892536 8 O 1.457448 2.260958 1.405839 2.083578 3.322673 9 O 1.457449 1.405840 2.260957 2.083580 2.069046 10 C 3.854000 3.368197 3.663109 3.466723 3.590987 11 C 3.854295 3.663237 3.368206 3.467106 4.167260 12 H 2.986774 2.821848 3.318753 2.591008 3.159361 13 H 4.646070 4.406744 4.741247 4.059995 4.582120 14 H 2.987500 3.319455 2.822328 2.591711 4.069976 15 H 4.646814 4.741517 4.406882 4.060943 5.252989 16 C 5.186011 3.555427 3.821988 5.271660 3.262696 17 H 5.995300 4.103601 4.486620 6.186980 3.560780 18 C 4.618271 3.332810 3.863632 4.526825 3.114113 19 H 5.059154 3.739044 4.552827 4.971352 3.301815 20 C 5.185910 3.821504 3.555269 5.271663 3.857297 21 H 5.995064 4.485845 4.103230 6.186918 4.445431 22 C 4.618185 3.863106 3.332346 4.526940 4.234014 23 H 5.058932 4.552000 3.738163 4.971472 5.043640 6 7 8 9 10 6 H 0.000000 7 H 3.892533 0.000000 8 O 2.069044 2.083757 0.000000 9 O 3.322671 2.083757 2.332270 0.000000 10 C 4.167163 4.933477 3.947452 3.461951 0.000000 11 C 3.590846 4.933764 3.462068 3.947746 1.542715 12 H 4.069297 4.016695 3.426018 2.538554 1.113777 13 H 5.252838 5.693303 4.885764 4.308385 1.109843 14 H 3.159580 4.017366 2.539022 3.426855 2.177826 15 H 4.581991 5.694075 4.308820 4.886382 2.178056 16 C 3.858030 6.192081 4.820339 4.452434 2.502165 17 H 4.446549 6.939701 5.636183 5.104778 3.500918 18 C 4.234673 5.647456 4.609714 3.823944 1.499131 19 H 5.044601 6.014014 5.299348 4.046871 2.190697 20 C 3.262687 6.191965 4.452507 4.819944 2.918208 21 H 3.560573 6.939428 5.104750 5.635557 4.003711 22 C 3.113565 5.647349 3.823808 4.609418 2.574939 23 H 3.300662 6.013748 4.046462 5.298882 3.541423 11 12 13 14 15 11 C 0.000000 12 H 2.177844 0.000000 13 H 2.178046 1.773188 0.000000 14 H 1.113771 2.270330 2.882991 0.000000 15 H 1.109847 2.883409 2.276603 1.773192 0.000000 16 C 2.918211 3.205649 3.225871 3.687469 3.705629 17 H 4.003713 4.121347 4.141426 4.747834 4.766157 18 C 2.574938 2.125139 2.131430 3.311741 3.318069 19 H 3.541421 2.505135 2.501206 4.203716 4.204810 20 C 2.502167 3.687023 3.706063 3.205921 3.225610 21 H 3.500921 4.747301 4.766678 4.121584 4.141200 22 C 1.499132 3.311363 3.318449 2.125171 2.131398 23 H 2.190696 4.203290 4.205243 2.504932 2.501402 16 17 18 19 20 16 C 0.000000 17 H 1.087519 0.000000 18 C 1.341464 2.129609 0.000000 19 H 2.128060 2.495460 1.089059 0.000000 20 C 1.461780 2.181287 2.439775 3.444556 0.000000 21 H 2.181287 2.445865 3.388811 4.301458 1.087518 22 C 2.439774 3.388810 2.841039 3.929955 1.341464 23 H 3.444556 4.301457 3.929955 5.018762 2.128061 21 22 23 21 H 0.000000 22 C 2.129610 0.000000 23 H 2.495462 1.089059 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8211412 0.7730937 0.7364324 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6663148933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.584206401641E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234093 0.000000138 -0.000051238 2 6 -0.000105310 -0.000000729 0.000099235 3 6 -0.000105351 0.000000777 0.000099088 4 1 -0.000028782 0.000000021 -0.000009669 5 1 -0.000007515 0.000001998 0.000014454 6 1 -0.000007513 -0.000001990 0.000014420 7 1 -0.000010071 0.000000003 -0.000010424 8 8 -0.000239928 -0.000005929 0.000006241 9 8 -0.000239840 0.000006189 0.000006689 10 6 0.000026483 -0.000007453 -0.000122123 11 6 0.000026725 0.000006853 -0.000121719 12 1 0.000014648 0.000001723 -0.000018722 13 1 -0.000011526 0.000002342 -0.000017791 14 1 0.000014431 -0.000001671 -0.000018595 15 1 -0.000011331 -0.000002374 -0.000017557 16 6 0.000263622 -0.000014614 0.000084387 17 1 0.000023971 0.000003181 0.000022437 18 6 0.000160052 0.000020813 -0.000030629 19 1 0.000012417 0.000002102 -0.000001932 20 6 0.000263107 0.000014743 0.000084182 21 1 0.000023943 -0.000003091 0.000022303 22 6 0.000159539 -0.000020923 -0.000031030 23 1 0.000012324 -0.000002110 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263622 RMS 0.000081575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028205249 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.11125 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.689642 -0.000187 0.352888 2 6 0 -1.140457 -0.672225 -1.195431 3 6 0 -1.140598 0.672192 -1.195420 4 1 0 -2.461599 -0.000168 1.426003 5 1 0 -0.614745 -1.448995 -1.707201 6 1 0 -0.615051 1.449077 -1.707183 7 1 0 -3.753597 -0.000297 0.082134 8 8 0 -2.059642 1.166012 -0.253161 9 8 0 -2.059398 -1.166249 -0.253175 10 6 0 0.937970 -0.771049 1.447127 11 6 0 0.938149 0.771668 1.446916 12 1 0 -0.112395 -1.134700 1.376292 13 1 0 1.318774 -1.137826 2.422965 14 1 0 -0.112177 1.135520 1.376649 15 1 0 1.319665 1.138636 2.422410 16 6 0 2.384508 -0.731035 -0.594130 17 1 0 2.948669 -1.223249 -1.382906 18 6 0 1.726981 -1.420453 0.350263 19 1 0 1.725318 -2.509309 0.371146 20 6 0 2.384268 0.730751 -0.594623 21 1 0 2.948130 1.222618 -1.383830 22 6 0 1.726675 1.420590 0.349416 23 1 0 1.724668 2.509459 0.369575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291047 0.000000 3 C 2.291045 1.344417 0.000000 4 H 1.097078 3.011477 3.011474 0.000000 5 H 3.263159 1.068481 2.244521 3.914963 0.000000 6 H 3.263156 2.244519 1.068481 3.914960 2.898072 7 H 1.097865 2.985324 2.985323 1.864200 3.892664 8 O 1.457469 2.260949 1.405828 2.083540 3.322682 9 O 1.457470 1.405829 2.260947 2.083543 2.069096 10 C 3.866672 3.363441 3.658748 3.485939 3.580547 11 C 3.866979 3.658883 3.363484 3.486324 4.158278 12 H 2.996110 2.807944 3.306926 2.609290 3.139914 13 H 4.652616 4.399703 4.734700 4.071783 4.570951 14 H 2.996873 3.307703 2.808533 2.609983 4.054925 15 H 4.653427 4.734996 4.399904 4.072795 5.243230 16 C 5.213250 3.576367 3.841479 5.300930 3.278706 17 H 6.024899 4.130342 4.511092 6.217467 3.585255 18 C 4.639367 3.342337 3.871861 4.551772 3.117315 19 H 5.078178 3.747226 4.559556 4.993875 3.304495 20 C 5.213119 3.840963 3.576180 5.300906 3.870814 21 H 6.024608 4.510262 4.129910 6.217357 4.464993 22 C 4.639232 3.871288 3.341836 4.551838 4.236323 23 H 5.077867 4.558651 3.746266 4.993906 5.045315 6 7 8 9 10 6 H 0.000000 7 H 3.892662 0.000000 8 O 2.069094 2.083791 0.000000 9 O 3.322681 2.083791 2.332261 0.000000 10 C 4.158185 4.946520 3.953335 3.468634 0.000000 11 C 3.580455 4.946821 3.468792 3.953620 1.542717 12 H 4.054181 4.027414 3.426392 2.539089 1.113789 13 H 5.243078 5.701088 4.887025 4.309823 1.109864 14 H 3.140258 4.028125 2.539651 3.427263 2.177793 15 H 4.570890 5.701933 4.310353 4.887669 2.178018 16 C 3.871579 6.218331 4.844121 4.478164 2.502160 17 H 4.466160 6.968667 5.662868 5.134226 3.500926 18 C 4.237028 5.667934 4.625196 3.842580 1.499125 19 H 5.046345 6.033007 5.312595 4.064192 2.190708 20 C 3.278673 6.218185 4.478212 4.843693 2.918206 21 H 3.584982 6.968336 5.134139 5.662189 4.003719 22 C 3.116744 5.667781 3.842408 4.624845 2.574938 23 H 3.303274 6.032651 4.063699 5.312042 3.541432 11 12 13 14 15 11 C 0.000000 12 H 2.177813 0.000000 13 H 2.178007 1.773071 0.000000 14 H 1.113782 2.270220 2.882794 0.000000 15 H 1.109868 2.883265 2.276462 1.773076 0.000000 16 C 2.918208 3.206249 3.225544 3.688012 3.705276 17 H 4.003720 4.122030 4.141076 4.748443 4.765772 18 C 2.574936 2.125487 2.131339 3.311943 3.317926 19 H 3.541430 2.505406 2.501241 4.203832 4.204728 20 C 2.502163 3.687511 3.705765 3.206554 3.225250 21 H 3.500928 4.747845 4.766359 4.122293 4.140822 22 C 1.499126 3.311519 3.318355 2.125522 2.131304 23 H 2.190706 4.203353 4.205217 2.505175 2.501462 16 17 18 19 20 16 C 0.000000 17 H 1.087529 0.000000 18 C 1.341461 2.129621 0.000000 19 H 2.128039 2.495443 1.089058 0.000000 20 C 1.461785 2.181296 2.439777 3.444548 0.000000 21 H 2.181296 2.445867 3.388820 4.301452 1.087529 22 C 2.439777 3.388819 2.841043 3.929959 1.341461 23 H 3.444548 4.301451 3.929960 5.018768 2.128040 21 22 23 21 H 0.000000 22 C 2.129621 0.000000 23 H 2.495445 1.089058 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277996 0.7678223 0.7305799 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3797154358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.584693919845E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205632 0.000000133 -0.000043573 2 6 -0.000099509 -0.000000668 0.000083600 3 6 -0.000099540 0.000000765 0.000083490 4 1 -0.000025021 0.000000018 -0.000008634 5 1 -0.000007441 0.000001765 0.000012202 6 1 -0.000007439 -0.000001753 0.000012178 7 1 -0.000008724 0.000000003 -0.000008621 8 8 -0.000214199 -0.000005288 0.000004696 9 8 -0.000214122 0.000005556 0.000005052 10 6 0.000026654 -0.000007366 -0.000108896 11 6 0.000026873 0.000006730 -0.000108495 12 1 0.000014562 0.000001654 -0.000016442 13 1 -0.000010325 0.000002316 -0.000017091 14 1 0.000014306 -0.000001594 -0.000016317 15 1 -0.000010116 -0.000002336 -0.000016823 16 6 0.000234023 -0.000014768 0.000079923 17 1 0.000020429 0.000003192 0.000021479 18 6 0.000144866 0.000020966 -0.000027374 19 1 0.000011139 0.000002116 -0.000001681 20 6 0.000233456 0.000014873 0.000079684 21 1 0.000020408 -0.000003092 0.000021320 22 6 0.000144314 -0.000021094 -0.000027902 23 1 0.000011039 -0.000002125 -0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234023 RMS 0.000072898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.031178000 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.36898 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702871 -0.000178 0.350482 2 6 0 -1.146576 -0.672222 -1.190729 3 6 0 -1.146719 0.672197 -1.190725 4 1 0 -2.479501 -0.000153 1.424581 5 1 0 -0.618549 -1.448970 -1.700190 6 1 0 -0.618858 1.449057 -1.700187 7 1 0 -3.765595 -0.000292 0.074960 8 8 0 -2.070114 1.166016 -0.252750 9 8 0 -2.069865 -1.166238 -0.252750 10 6 0 0.939400 -0.771063 1.440773 11 6 0 0.939595 0.771655 1.440585 12 1 0 -0.110531 -1.134663 1.363445 13 1 0 1.313857 -1.137778 2.419113 14 1 0 -0.110299 1.135477 1.363921 15 1 0 1.314856 1.138529 2.418564 16 6 0 2.400302 -0.731035 -0.590221 17 1 0 2.970079 -1.223244 -1.374968 18 6 0 1.735804 -1.420460 0.349270 19 1 0 1.733836 -2.509317 0.369985 20 6 0 2.400025 0.730755 -0.590735 21 1 0 2.969458 1.222627 -1.375941 22 6 0 1.735445 1.420587 0.348400 23 1 0 1.733080 2.509457 0.368362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291075 0.000000 3 C 2.291073 1.344419 0.000000 4 H 1.097080 3.011347 3.011343 0.000000 5 H 3.263227 1.068504 2.244519 3.914896 0.000000 6 H 3.263225 2.244518 1.068504 3.914892 2.898027 7 H 1.097859 2.985417 2.985416 1.864273 3.892779 8 O 1.457490 2.260939 1.405814 2.083504 3.322691 9 O 1.457491 1.405816 2.260937 2.083506 2.069140 10 C 3.879321 3.359445 3.655088 3.504775 3.571052 11 C 3.879641 3.655230 3.359522 3.505162 4.150116 12 H 3.005557 2.794824 3.295786 2.627331 3.121335 13 H 4.659128 4.393339 4.728781 4.083240 4.560668 14 H 3.006360 3.296647 2.795533 2.628013 4.040602 15 H 4.660016 4.729108 4.393606 4.084329 5.234247 16 C 5.240367 3.597835 3.861479 5.329737 3.295592 17 H 6.054372 4.157453 4.535930 6.247507 3.610397 18 C 4.660368 3.352547 3.880687 4.576282 3.121550 19 H 5.097110 3.755998 4.566776 5.016003 3.308123 20 C 5.240200 3.860922 3.597611 5.329681 3.885085 21 H 6.054015 4.535030 4.156944 6.247341 4.485127 22 C 4.660174 3.880053 3.351993 4.576291 4.239383 23 H 5.096690 4.565771 3.754932 5.015933 5.047595 6 7 8 9 10 6 H 0.000000 7 H 3.892777 0.000000 8 O 2.069138 2.083824 0.000000 9 O 3.322689 2.083824 2.332254 0.000000 10 C 4.150028 4.959487 3.959478 3.475609 0.000000 11 C 3.571009 4.959803 3.475810 3.959756 1.542718 12 H 4.039783 4.038128 3.427123 2.540092 1.113796 13 H 5.234093 5.708744 4.888515 4.311523 1.109886 14 H 3.121814 4.038883 2.540754 3.428033 2.177767 15 H 4.560678 5.709674 4.312157 4.889192 2.177976 16 C 3.885892 6.244577 4.867988 4.503963 2.502154 17 H 4.486359 6.997656 5.689593 5.163686 3.500931 18 C 4.240145 5.688366 4.640829 3.861369 1.499118 19 H 5.048714 6.051941 5.325965 4.081642 2.190718 20 C 3.295527 6.244393 4.503979 4.867518 2.918202 21 H 3.610043 6.997255 5.163530 5.688849 4.003725 22 C 3.120939 5.688155 3.861148 4.640412 2.574936 23 H 3.306805 6.051475 4.081041 5.325308 3.541441 11 12 13 14 15 11 C 0.000000 12 H 2.177789 0.000000 13 H 2.177963 1.772943 0.000000 14 H 1.113788 2.270140 2.882593 0.000000 15 H 1.109891 2.883125 2.276307 1.772949 0.000000 16 C 2.918205 3.206869 3.225196 3.688585 3.704895 17 H 4.003726 4.122731 4.140703 4.749084 4.765355 18 C 2.574934 2.125837 2.131243 3.312163 3.317770 19 H 3.541438 2.505659 2.501285 4.203959 4.204640 20 C 2.502157 3.688020 3.705450 3.207211 3.224864 21 H 3.500934 4.748409 4.766022 4.123026 4.140416 22 C 1.499119 3.311684 3.318256 2.125875 2.131204 23 H 2.190716 4.203416 4.205194 2.505396 2.501536 16 17 18 19 20 16 C 0.000000 17 H 1.087540 0.000000 18 C 1.341457 2.129630 0.000000 19 H 2.128018 2.495424 1.089056 0.000000 20 C 1.461791 2.181306 2.439780 3.444541 0.000000 21 H 2.181305 2.445871 3.388830 4.301445 1.087539 22 C 2.439779 3.388828 2.841047 3.929964 1.341457 23 H 3.444541 4.301444 3.929965 5.018775 2.128019 21 22 23 21 H 0.000000 22 C 2.129631 0.000000 23 H 2.495427 1.089056 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343537 0.7625067 0.7247389 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0867968171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.585126463683E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178423 0.000000119 -0.000035987 2 6 -0.000093837 -0.000000595 0.000067956 3 6 -0.000093864 0.000000751 0.000067889 4 1 -0.000021334 0.000000015 -0.000007364 5 1 -0.000007294 0.000001489 0.000009918 6 1 -0.000007291 -0.000001474 0.000009904 7 1 -0.000007718 0.000000003 -0.000006901 8 8 -0.000189804 -0.000004505 0.000002972 9 8 -0.000189742 0.000004782 0.000003223 10 6 0.000027202 -0.000007227 -0.000095346 11 6 0.000027392 0.000006557 -0.000094962 12 1 0.000014398 0.000001594 -0.000014222 13 1 -0.000009083 0.000002269 -0.000016252 14 1 0.000014094 -0.000001528 -0.000014098 15 1 -0.000008860 -0.000002277 -0.000015944 16 6 0.000205382 -0.000014713 0.000074993 17 1 0.000017056 0.000003166 0.000020350 18 6 0.000130365 0.000020839 -0.000023720 19 1 0.000009943 0.000002102 -0.000001393 20 6 0.000204749 0.000014792 0.000074728 21 1 0.000017045 -0.000003053 0.000020161 22 6 0.000129786 -0.000020991 -0.000024394 23 1 0.000009839 -0.000002116 -0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205382 RMS 0.000064542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034363601 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.62671 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715856 -0.000169 0.348272 2 6 0 -1.153164 -0.672217 -1.186484 3 6 0 -1.153308 0.672205 -1.186484 4 1 0 -2.496684 -0.000139 1.423238 5 1 0 -0.623073 -1.448944 -1.693877 6 1 0 -0.623385 1.449042 -1.693882 7 1 0 -3.777453 -0.000286 0.068465 8 8 0 -2.080627 1.166021 -0.252414 9 8 0 -2.080374 -1.166227 -0.252404 10 6 0 0.941057 -0.771078 1.434562 11 6 0 0.941269 0.771641 1.434398 12 1 0 -0.108397 -1.134639 1.350817 13 1 0 1.309221 -1.137729 2.415338 14 1 0 -0.108153 1.135444 1.351431 15 1 0 1.310345 1.138415 2.414792 16 6 0 2.416136 -0.731038 -0.586150 17 1 0 2.991451 -1.223240 -1.366862 18 6 0 1.744747 -1.420469 0.348419 19 1 0 1.742466 -2.509327 0.368953 20 6 0 2.415812 0.730758 -0.586692 21 1 0 2.990731 1.222637 -1.367900 22 6 0 1.744323 1.420583 0.347515 23 1 0 1.741577 2.509455 0.367257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291098 0.000000 3 C 2.291096 1.344422 0.000000 4 H 1.097082 3.011209 3.011204 0.000000 5 H 3.263290 1.068526 2.244520 3.914825 0.000000 6 H 3.263287 2.244518 1.068526 3.914819 2.897986 7 H 1.097853 2.985512 2.985511 1.864345 3.892887 8 O 1.457511 2.260928 1.405796 2.083469 3.322698 9 O 1.457512 1.405798 2.260927 2.083471 2.069178 10 C 3.891958 3.356399 3.652302 3.523143 3.562742 11 C 3.892291 3.652451 3.356511 3.523533 4.142978 12 H 3.015122 2.782673 3.285486 2.645042 3.103843 13 H 4.665624 4.387842 4.723666 4.094298 4.551512 14 H 3.015968 3.286442 2.783514 2.645711 4.027170 15 H 4.666602 4.724029 4.388180 4.095479 5.226250 16 C 5.267320 3.619912 3.882064 5.357952 3.313493 17 H 6.083662 4.184973 4.561171 6.276962 3.636299 18 C 4.681264 3.363584 3.890236 4.600251 3.127036 19 H 5.115949 3.765505 4.574608 5.037651 3.312922 20 C 5.267108 3.881453 3.619640 5.357858 3.900229 21 H 6.083226 4.560181 4.184369 6.276730 4.505905 22 C 4.680998 3.889524 3.362958 4.600193 4.243352 23 H 5.115396 4.573474 3.764300 5.037460 5.050620 6 7 8 9 10 6 H 0.000000 7 H 3.892886 0.000000 8 O 2.069175 2.083855 0.000000 9 O 3.322696 2.083856 2.332248 0.000000 10 C 4.142894 4.972392 3.965957 3.482964 0.000000 11 C 3.562745 4.972724 3.483207 3.966227 1.542719 12 H 4.026266 4.048847 3.428276 2.541654 1.113797 13 H 5.226091 5.716279 4.890320 4.313584 1.109909 14 H 3.104470 4.049648 2.542422 3.429232 2.177746 15 H 4.551593 5.717306 4.314330 4.891041 2.177932 16 C 3.901090 6.270810 4.891941 4.529831 2.502146 17 H 4.507225 7.026653 5.716340 5.193137 3.500935 18 C 4.244188 5.708765 4.656653 3.880358 1.499111 19 H 5.051854 6.070839 5.339506 4.099281 2.190728 20 C 3.313385 6.270581 4.529808 4.891420 2.918198 21 H 3.635843 7.026165 5.192898 5.715514 4.003729 22 C 3.126364 5.708481 3.880073 4.656157 2.574934 23 H 3.311466 6.070236 4.098542 5.338719 3.541449 11 12 13 14 15 11 C 0.000000 12 H 2.177772 0.000000 13 H 2.177917 1.772810 0.000000 14 H 1.113788 2.270083 2.882388 0.000000 15 H 1.109915 2.882993 2.276144 1.772817 0.000000 16 C 2.918200 3.207492 3.224839 3.689174 3.704494 17 H 4.003730 4.123432 4.140320 4.749742 4.764918 18 C 2.574932 2.126181 2.131145 3.312395 3.317603 19 H 3.541446 2.505896 2.501334 4.204094 4.204546 20 C 2.502149 3.688534 3.705127 3.207879 3.224460 21 H 3.500937 4.748975 4.765678 4.123765 4.139993 22 C 1.499112 3.311850 3.318157 2.126222 2.131100 23 H 2.190726 4.203476 4.205177 2.505594 2.501621 16 17 18 19 20 16 C 0.000000 17 H 1.087549 0.000000 18 C 1.341453 2.129638 0.000000 19 H 2.127996 2.495404 1.089054 0.000000 20 C 1.461796 2.181316 2.439782 3.444533 0.000000 21 H 2.181315 2.445877 3.388839 4.301439 1.087549 22 C 2.439782 3.388837 2.841052 3.929969 1.341453 23 H 3.444533 4.301438 3.929970 5.018782 2.127997 21 22 23 21 H 0.000000 22 C 2.129639 0.000000 23 H 2.495406 1.089054 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407382 0.7571302 0.7189024 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7855662642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_TS_IRC_PM6onPM6.chk" B after Tr= 0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.585506287991E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-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 -0.000152662 0.000000103 -0.000028634 2 6 -0.000087783 -0.000000519 0.000053082 3 6 -0.000087802 0.000000735 0.000053062 4 1 -0.000017814 0.000000010 -0.000005946 5 1 -0.000007030 0.000001193 0.000007711 6 1 -0.000007026 -0.000001172 0.000007711 7 1 -0.000006968 0.000000005 -0.000005322 8 8 -0.000166504 -0.000003633 0.000001461 9 8 -0.000166447 0.000003922 0.000001590 10 6 0.000027434 -0.000007073 -0.000082212 11 6 0.000027596 0.000006360 -0.000081839 12 1 0.000014158 0.000001551 -0.000012143 13 1 -0.000007912 0.000002213 -0.000015378 14 1 0.000013799 -0.000001477 -0.000012021 15 1 -0.000007673 -0.000002206 -0.000015021 16 6 0.000177976 -0.000014498 0.000069705 17 1 0.000013889 0.000003115 0.000019122 18 6 0.000116353 0.000020515 -0.000020027 19 1 0.000008807 0.000002069 -0.000001094 20 6 0.000177272 0.000014552 0.000069411 21 1 0.000013892 -0.000002987 0.000018897 22 6 0.000115747 -0.000020690 -0.000020874 23 1 0.000008699 -0.000002089 -0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177976 RMS 0.000056561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037972481 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.88444 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001375 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88444 2 -0.05308 -12.62671 3 -0.05304 -12.36898 4 -0.05299 -12.11125 5 -0.05293 -11.85351 6 -0.05287 -11.59576 7 -0.05281 -11.33803 8 -0.05273 -11.08029 9 -0.05266 -10.82257 10 -0.05257 -10.56487 11 -0.05248 -10.30717 12 -0.05238 -10.04950 13 -0.05227 -9.79183 14 -0.05215 -9.53418 15 -0.05202 -9.27653 16 -0.05187 -9.01889 17 -0.05171 -8.76124 18 -0.05152 -8.50358 19 -0.05132 -8.24591 20 -0.05109 -7.98824 21 -0.05083 -7.73056 22 -0.05054 -7.47287 23 -0.05021 -7.21519 24 -0.04983 -6.95750 25 -0.04941 -6.69981 26 -0.04893 -6.44213 27 -0.04840 -6.18445 28 -0.04779 -5.92677 29 -0.04711 -5.66908 30 -0.04634 -5.41140 31 -0.04547 -5.15371 32 -0.04451 -4.89601 33 -0.04342 -4.63831 34 -0.04221 -4.38061 35 -0.04085 -4.12290 36 -0.03934 -3.86519 37 -0.03767 -3.60748 38 -0.03582 -3.34976 39 -0.03377 -3.09204 40 -0.03153 -2.83433 41 -0.02907 -2.57661 42 -0.02640 -2.31891 43 -0.02351 -2.06120 44 -0.02040 -1.80351 45 -0.01710 -1.54583 46 -0.01365 -1.28817 47 -0.01011 -1.03051 48 -0.00663 -0.77287 49 -0.00345 -0.51525 50 -0.00101 -0.25764 51 0.00000 0.00000 52 -0.00127 0.25774 53 -0.00520 0.51543 54 -0.01140 0.77312 55 -0.01914 1.03080 56 -0.02780 1.28848 57 -0.03699 1.54617 58 -0.04639 1.80387 59 -0.05579 2.06157 60 -0.06498 2.31927 61 -0.07376 2.57698 62 -0.08195 2.83468 63 -0.08932 3.09238 64 -0.09566 3.35005 65 -0.10075 3.60762 66 -0.10440 3.86484 67 -0.10658 4.12032 68 -0.10763 4.37171 69 -0.10809 4.62547 70 -0.10821 4.85132 71 -0.10824 5.10373 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715856 -0.000169 0.348272 2 6 0 -1.153164 -0.672217 -1.186484 3 6 0 -1.153308 0.672205 -1.186484 4 1 0 -2.496684 -0.000139 1.423238 5 1 0 -0.623073 -1.448944 -1.693877 6 1 0 -0.623385 1.449042 -1.693882 7 1 0 -3.777453 -0.000286 0.068465 8 8 0 -2.080627 1.166021 -0.252414 9 8 0 -2.080374 -1.166227 -0.252404 10 6 0 0.941057 -0.771078 1.434562 11 6 0 0.941269 0.771641 1.434398 12 1 0 -0.108397 -1.134639 1.350817 13 1 0 1.309221 -1.137729 2.415338 14 1 0 -0.108153 1.135444 1.351431 15 1 0 1.310345 1.138415 2.414792 16 6 0 2.416136 -0.731038 -0.586150 17 1 0 2.991451 -1.223240 -1.366862 18 6 0 1.744747 -1.420469 0.348419 19 1 0 1.742466 -2.509327 0.368953 20 6 0 2.415812 0.730758 -0.586692 21 1 0 2.990731 1.222637 -1.367900 22 6 0 1.744323 1.420583 0.347515 23 1 0 1.741577 2.509455 0.367257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291098 0.000000 3 C 2.291096 1.344422 0.000000 4 H 1.097082 3.011209 3.011204 0.000000 5 H 3.263290 1.068526 2.244520 3.914825 0.000000 6 H 3.263287 2.244518 1.068526 3.914819 2.897986 7 H 1.097853 2.985512 2.985511 1.864345 3.892887 8 O 1.457511 2.260928 1.405796 2.083469 3.322698 9 O 1.457512 1.405798 2.260927 2.083471 2.069178 10 C 3.891958 3.356399 3.652302 3.523143 3.562742 11 C 3.892291 3.652451 3.356511 3.523533 4.142978 12 H 3.015122 2.782673 3.285486 2.645042 3.103843 13 H 4.665624 4.387842 4.723666 4.094298 4.551512 14 H 3.015968 3.286442 2.783514 2.645711 4.027170 15 H 4.666602 4.724029 4.388180 4.095479 5.226250 16 C 5.267320 3.619912 3.882064 5.357952 3.313493 17 H 6.083662 4.184973 4.561171 6.276962 3.636299 18 C 4.681264 3.363584 3.890236 4.600251 3.127036 19 H 5.115949 3.765505 4.574608 5.037651 3.312922 20 C 5.267108 3.881453 3.619640 5.357858 3.900229 21 H 6.083226 4.560181 4.184369 6.276730 4.505905 22 C 4.680998 3.889524 3.362958 4.600193 4.243352 23 H 5.115396 4.573474 3.764300 5.037460 5.050620 6 7 8 9 10 6 H 0.000000 7 H 3.892886 0.000000 8 O 2.069175 2.083855 0.000000 9 O 3.322696 2.083856 2.332248 0.000000 10 C 4.142894 4.972392 3.965957 3.482964 0.000000 11 C 3.562745 4.972724 3.483207 3.966227 1.542719 12 H 4.026266 4.048847 3.428276 2.541654 1.113797 13 H 5.226091 5.716279 4.890320 4.313584 1.109909 14 H 3.104470 4.049648 2.542422 3.429232 2.177746 15 H 4.551593 5.717306 4.314330 4.891041 2.177932 16 C 3.901090 6.270810 4.891941 4.529831 2.502146 17 H 4.507225 7.026653 5.716340 5.193137 3.500935 18 C 4.244188 5.708765 4.656653 3.880358 1.499111 19 H 5.051854 6.070839 5.339506 4.099281 2.190728 20 C 3.313385 6.270581 4.529808 4.891420 2.918198 21 H 3.635843 7.026165 5.192898 5.715514 4.003729 22 C 3.126364 5.708481 3.880073 4.656157 2.574934 23 H 3.311466 6.070236 4.098542 5.338719 3.541449 11 12 13 14 15 11 C 0.000000 12 H 2.177772 0.000000 13 H 2.177917 1.772810 0.000000 14 H 1.113788 2.270083 2.882388 0.000000 15 H 1.109915 2.882993 2.276144 1.772817 0.000000 16 C 2.918200 3.207492 3.224839 3.689174 3.704494 17 H 4.003730 4.123432 4.140320 4.749742 4.764918 18 C 2.574932 2.126181 2.131145 3.312395 3.317603 19 H 3.541446 2.505896 2.501334 4.204094 4.204546 20 C 2.502149 3.688534 3.705127 3.207879 3.224460 21 H 3.500937 4.748975 4.765678 4.123765 4.139993 22 C 1.499112 3.311850 3.318157 2.126222 2.131100 23 H 2.190726 4.203476 4.205177 2.505594 2.501621 16 17 18 19 20 16 C 0.000000 17 H 1.087549 0.000000 18 C 1.341453 2.129638 0.000000 19 H 2.127996 2.495404 1.089054 0.000000 20 C 1.461796 2.181316 2.439782 3.444533 0.000000 21 H 2.181315 2.445877 3.388839 4.301439 1.087549 22 C 2.439782 3.388837 2.841052 3.929969 1.341453 23 H 3.444533 4.301438 3.929970 5.018782 2.127997 21 22 23 21 H 0.000000 22 C 2.129639 0.000000 23 H 2.495406 1.089054 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407382 0.7571302 0.7189024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50745 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20447 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801859 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.017783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.017775 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870986 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.808439 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808443 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868003 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.402992 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.402995 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.261028 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.261008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851383 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862481 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851406 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862471 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.177687 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859815 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120619 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867348 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.177677 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859818 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.120636 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867349 Mulliken charges: 1 1 C 0.198141 2 C -0.017783 3 C -0.017775 4 H 0.129014 5 H 0.191561 6 H 0.191557 7 H 0.131997 8 O -0.402992 9 O -0.402995 10 C -0.261028 11 C -0.261008 12 H 0.148617 13 H 0.137519 14 H 0.148594 15 H 0.137529 16 C -0.177687 17 H 0.140185 18 C -0.120619 19 H 0.132652 20 C -0.177677 21 H 0.140182 22 C -0.120636 23 H 0.132651 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459152 2 C 0.173778 3 C 0.173782 8 O -0.402992 9 O -0.402995 10 C 0.025108 11 C 0.025115 16 C -0.037502 18 C 0.012033 20 C -0.037494 22 C 0.012015 APT charges: 1 1 C 0.198141 2 C -0.017783 3 C -0.017775 4 H 0.129014 5 H 0.191561 6 H 0.191557 7 H 0.131997 8 O -0.402992 9 O -0.402995 10 C -0.261028 11 C -0.261008 12 H 0.148617 13 H 0.137519 14 H 0.148594 15 H 0.137529 16 C -0.177687 17 H 0.140185 18 C -0.120619 19 H 0.132652 20 C -0.177677 21 H 0.140182 22 C -0.120636 23 H 0.132651 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459152 2 C 0.173778 3 C 0.173782 8 O -0.402992 9 O -0.402995 10 C 0.025108 11 C 0.025115 16 C -0.037502 18 C 0.012033 20 C -0.037494 22 C 0.012015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2786 Y= 0.0002 Z= 0.3676 Tot= 0.4612 N-N= 3.617855662642D+02 E-N=-6.474792874849D+02 KE=-3.714468739985D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.996 -0.009 77.619 -24.841 -0.004 50.940 This type of calculation cannot be archived. A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 5 minutes 18.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 10:14:48 2017.